PC-Compound ::= { id { id cid 11979383 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187 }, element { co, p, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, n, n, n, n, n, n, n, n, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 14, value -1 }, { aid 19, value -1 } } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 32, 32, 32, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 36, 37, 37, 37, 38, 39, 40, 40, 40, 41, 41, 41, 42, 42, 42, 43, 43, 43, 44, 44, 44, 45, 45, 45, 46, 46, 46, 47, 47, 48, 48, 49, 49, 49, 51, 51, 51, 52, 54, 55, 55, 55, 56, 56, 56, 57, 57, 57, 58, 58, 58, 59, 59, 59, 60, 60, 60, 61, 62, 64, 64, 64, 65, 65, 65, 66, 66, 66, 68, 69, 69, 69, 70, 70, 70, 71, 71, 71, 72, 72, 72, 73, 73, 73, 74, 76, 76, 76, 78, 78, 78, 80, 80, 81, 81, 81, 82, 82, 82, 83, 83, 84, 84, 85, 86, 86, 87, 87, 88, 89, 90, 90, 91, 91, 92, 92, 93, 94, 94, 94, 95, 95, 95 }, aid2 { 3, 19, 11, 13, 14, 15, 74, 132, 50, 53, 63, 67, 74, 75, 77, 80, 79, 82, 84, 85, 83, 177, 86, 179, 33, 38, 32, 39, 52, 61, 54, 62, 50, 137, 138, 53, 141, 142, 63, 76, 151, 67, 154, 155, 75, 161, 162, 77, 164, 165, 79, 169, 170, 85, 87, 88, 88, 89, 33, 34, 40, 35, 96, 37, 41, 42, 36, 43, 97, 38, 44, 46, 39, 45, 98, 47, 48, 99, 100, 101, 50, 102, 103, 104, 105, 106, 53, 107, 108, 49, 109, 110, 51, 111, 112, 113, 114, 115, 52, 58, 54, 60, 63, 116, 117, 67, 118, 119, 56, 55, 59, 65, 66, 57, 64, 120, 61, 70, 71, 121, 122, 123, 62, 69, 124, 125, 126, 127, 68, 68, 72, 128, 129, 75, 130, 131, 133, 134, 135, 136, 73, 139, 140, 146, 147, 148, 143, 144, 145, 77, 149, 150, 79, 152, 153, 78, 80, 156, 157, 158, 159, 160, 81, 163, 166, 167, 168, 83, 84, 171, 85, 172, 86, 173, 174, 175, 176, 89, 90, 178, 91, 92, 180, 93, 181, 93, 94, 95, 182, 183, 184, 185, 186, 187 }, order { complex, complex, single, single, single, double, single, single, double, double, double, double, double, double, double, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 32, above 20, top 33, bottom 34, below 40, parity clockwise, type tetrahedral }, tetrahedral { center 33, above 19, top 32, bottom 35, below 96, parity any, type tetrahedral }, tetrahedral { center 34, above 32, top 41, bottom 37, below 42, parity counterclockwise, type tetrahedral }, tetrahedral { center 35, above 33, top 36, bottom 43, below 97, parity any, type tetrahedral }, tetrahedral { center 36, above 35, top 44, bottom 38, below 46, parity counterclockwise, type tetrahedral }, tetrahedral { center 37, above 34, top 39, bottom 45, below 98, parity clockwise, type tetrahedral }, tetrahedral { center 55, above 54, top 65, bottom 59, below 66, parity counterclockwise, type tetrahedral }, tetrahedral { center 56, above 52, top 57, bottom 64, below 120, parity any, type tetrahedral }, tetrahedral { center 59, above 55, top 62, bottom 69, below 124, parity clockwise, type tetrahedral }, tetrahedral { center 80, above 11, top 76, bottom 81, below 163, parity any, type tetrahedral }, tetrahedral { center 82, above 13, top 83, bottom 84, below 171, parity clockwise, type tetrahedral }, tetrahedral { center 83, above 17, top 85, bottom 82, below 172, parity counterclockwise, type tetrahedral }, tetrahedral { center 84, above 16, top 82, bottom 86, below 173, parity clockwise, type tetrahedral }, tetrahedral { center 85, above 16, top 83, bottom 30, below 174, parity counterclockwise, type tetrahedral }, planar { left 38, ltop 19, lbottom 36, right 47, rtop 52, rbottom 58, parity same, type planar }, planar { left 48, ltop 39, lbottom 60, right 54, rtop 22, rbottom 55, parity same, type planar }, planar { left 61, ltop 21, lbottom 57, right 68, rtop 62, rbottom 136, parity same, type planar } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187 }, conformers { { x { { 82322, 10, -4 }, { 57014, 10, -4 }, { 83929, 10, -4 }, { 127119, 10, -4 }, { 114815, 10, -4 }, { 8833, 10, -3 }, { 128864, 10, -4 }, { 100126, 10, -4 }, { 11178, 10, -3 }, { 36618, 10, -4 }, { 65104, 10, -4 }, { 67087, 10, -4 }, { 48924, 10, -4 }, { 62892, 10, -4 }, { 51136, 10, -4 }, { 46605, 10, -4 }, { 67765, 10, -4 }, { 26064, 10, -4 }, { 90066, 10, -4 }, { 10468, 10, -3 }, { 75434, 10, -4 }, { 8974, 10, -3 }, { 143182, 10, -4 }, { 116731, 10, -4 }, { 71104, 10, -4 }, { 141015, 10, -4 }, { 102897, 10, -4 }, { 26131, 10, -4 }, { 81037, 10, -4 }, { 63241, 10, -4 }, { 77193, 10, -4 }, { 110529, 10, -4 }, { 97869, 10, -4 }, { 119636, 10, -4 }, { 94937, 10, -4 }, { 85194, 10, -4 }, { 119636, 10, -4 }, { 82261, 10, -4 }, { 110203, 10, -4 }, { 115491, 10, -4 }, { 129538, 10, -4 }, { 121368, 10, -4 }, { 100865, 10, -4 }, { 86239, 10, -4 }, { 126763, 10, -4 }, { 76059, 10, -4 }, { 72844, 10, -4 }, { 107287, 10, -4 }, { 78149, 10, -4 }, { 13328, 10, -3 }, { 12425, 10, -3 }, { 69912, 10, -4 }, { 110804, 10, -4 }, { 97869, 10, -4 }, { 94611, 10, -4 }, { 60494, 10, -4 }, { 60494, 10, -4 }, { 66137, 10, -4 }, { 84868, 10, -4 }, { 114636, 10, -4 }, { 69912, 10, -4 }, { 81935, 10, -4 }, { 79194, 10, -4 }, { 52536, 10, -4 }, { 94462, 10, -4 }, { 104075, 10, -4 }, { 131377, 10, -4 }, { 72519, 10, -4 }, { 78941, 10, -4 }, { 50497, 10, -4 }, { 57614, 10, -4 }, { 43313, 10, -4 }, { 82952, 10, -4 }, { 93799, 10, -4 }, { 103046, 10, -4 }, { 72149, 10, -4 }, { 35354, 10, -4 }, { 97342, 10, -4 }, { 77025, 10, -4 }, { 64059, 10, -4 }, { 54924, 10, -4 }, { 49969, 10, -4 }, { 58629, 10, -4 }, { 42537, 10, -4 }, { 5655, 10, -3 }, { 32756, 10, -4 }, { 61166, 10, -4 }, { 73126, 10, -4 }, { 69835, 10, -4 }, { 52514, 10, -4 }, { 69852, 10, -4 }, { 52531, 10, -4 }, { 612, 10, -2 }, { 4388, 10, -3 }, { 61217, 10, -4 }, { 103134, 10, -4 }, { 9214, 10, -3 }, { 125355, 10, -4 }, { 110109, 10, -4 }, { 118568, 10, -4 }, { 120874, 10, -4 }, { 135603, 10, -4 }, { 129325, 10, -4 }, { 115262, 10, -4 }, { 122442, 10, -4 }, { 127474, 10, -4 }, { 9531, 10, -3 }, { 102611, 10, -4 }, { 88957, 10, -4 }, { 92199, 10, -4 }, { 130279, 10, -4 }, { 132402, 10, -4 }, { 73537, 10, -4 }, { 70395, 10, -4 }, { 7858, 10, -3 }, { 75431, 10, -4 }, { 72189, 10, -4 }, { 120734, 10, -4 }, { 118611, 10, -4 }, { 61666, 10, -4 }, { 61538, 10, -4 }, { 61978, 10, -4 }, { 70735, 10, -4 }, { 78754, 10, -4 }, { 11884, 10, -3 }, { 119192, 10, -4 }, { 110431, 10, -4 }, { 49183, 10, -4 }, { 57089, 10, -4 }, { 92254, 10, -4 }, { 88373, 10, -4 }, { 79128, 10, -4 }, { 106079, 10, -4 }, { 109942, 10, -4 }, { 102071, 10, -4 }, { 68171, 10, -4 }, { 147001, 10, -4 }, { 145502, 10, -4 }, { 7378, 10, -3 }, { 74661, 10, -4 }, { 114245, 10, -4 }, { 122893, 10, -4 }, { 63552, 10, -4 }, { 55829, 10, -4 }, { 51677, 10, -4 }, { 50633, 10, -4 }, { 44298, 10, -4 }, { 5036, 10, -3 }, { 46666, 10, -4 }, { 38759, 10, -4 }, { 6544, 10, -3 }, { 88114, 10, -4 }, { 87232, 10, -4 }, { 145434, 10, -4 }, { 142573, 10, -4 }, { 74867, 10, -4 }, { 78109, 10, -4 }, { 91544, 10, -4 }, { 99539, 10, -4 }, { 10314, 10, -3 }, { 108219, 10, -4 }, { 97482, 10, -4 }, { 59043, 10, -4 }, { 21197, 10, -4 }, { 25347, 10, -4 }, { 57445, 10, -4 }, { 4926, 10, -3 }, { 52402, 10, -4 }, { 77362, 10, -4 }, { 87199, 10, -4 }, { 44181, 10, -4 }, { 63447, 10, -4 }, { 38636, 10, -4 }, { 54328, 10, -4 }, { 35078, 10, -4 }, { 27498, 10, -4 }, { 7278, 10, -3 }, { 76217, 10, -4 }, { 2, 10, 0 }, { 47139, 10, -4 }, { 75226, 10, -4 }, { 4077, 10, -3 }, { 38516, 10, -4 }, { 46989, 10, -4 }, { 55017, 10, -4 }, { 61228, 10, -4 }, { 67417, 10, -4 } }, y { { 43651, 10, -4 }, { -41235, 10, -4 }, { 53521, 10, -4 }, { 27558, 10, -4 }, { 2427, 10, -3 }, { -7779, 10, -4 }, { 89237, 10, -4 }, { 59658, 10, -4 }, { 89829, 10, -4 }, { 27616, 10, -4 }, { -35357, 10, -4 }, { 103733, 10, -4 }, { -47113, 10, -4 }, { -49325, 10, -4 }, { -33145, 10, -4 }, { -72885, 10, -4 }, { -57991, 10, -4 }, { -69101, 10, -4 }, { 37324, 10, -4 }, { 50651, 10, -4 }, { 50651, 10, -4 }, { 63979, 10, -4 }, { 34039, 10, -4 }, { 7056, 10, -4 }, { -9589, 10, -4 }, { 76894, 10, -4 }, { 104698, 10, -4 }, { 414, 10, -2 }, { 113999, 10, -4 }, { -79271, 10, -4 }, { -87294, 10, -4 }, { 43499, 10, -4 }, { 31474, 10, -4 }, { 46106, 10, -4 }, { 22057, 10, -4 }, { 22057, 10, -4 }, { 55848, 10, -4 }, { 31148, 10, -4 }, { 58455, 10, -4 }, { 34817, 10, -4 }, { 44709, 10, -4 }, { 36257, 10, -4 }, { 14003, 10, -4 }, { 12112, 10, -4 }, { 62863, 10, -4 }, { 1799, 10, -3 }, { 34081, 10, -4 }, { 67546, 10, -4 }, { 6234, 10, -4 }, { 35436, 10, -4 }, { 72543, 10, -4 }, { 43173, 10, -4 }, { 1511, 10, -3 }, { 7048, 10, -3 }, { 79571, 10, -4 }, { 4578, 10, -3 }, { 55522, 10, -4 }, { 26664, 10, -4 }, { 79571, 10, -4 }, { 74328, 10, -4 }, { 58129, 10, -4 }, { 70154, 10, -4 }, { -3711, 10, -4 }, { 39725, 10, -4 }, { 8957, 10, -3 }, { 82803, 10, -4 }, { 79558, 10, -4 }, { 67546, 10, -4 }, { 87625, 10, -4 }, { 55742, 10, -4 }, { 65098, 10, -4 }, { 4359, 10, -3 }, { 96785, 10, -4 }, { 51914, 10, -4 }, { 94699, 10, -4 }, { -19534, 10, -4 }, { 37535, 10, -4 }, { 42562, 10, -4 }, { 104839, 10, -4 }, { -25412, 10, -4 }, { -21345, 10, -4 }, { -57058, 10, -4 }, { -62058, 10, -4 }, { -63749, 10, -4 }, { -7184, 10, -3 }, { -6167, 10, -3 }, { -88993, 10, -4 }, { -78224, 10, -4 }, { -93978, 10, -4 }, { -94008, 10, -4 }, { -103978, 10, -4 }, { -104008, 10, -4 }, { -108993, 10, -4 }, { -109023, 10, -4 }, { -118993, 10, -4 }, { 28199, 10, -4 }, { 16524, 10, -4 }, { 53453, 10, -4 }, { 3174, 10, -3 }, { 29434, 10, -4 }, { 37893, 10, -4 }, { 45995, 10, -4 }, { 50906, 10, -4 }, { 35183, 10, -4 }, { 3015, 10, -3 }, { 3733, 10, -3 }, { 11251, 10, -4 }, { 8054, 10, -4 }, { 6539, 10, -4 }, { 13821, 10, -4 }, { 57757, 10, -4 }, { 6544, 10, -3 }, { 23654, 10, -4 }, { 15468, 10, -4 }, { 12326, 10, -4 }, { 11806, 10, -4 }, { 4525, 10, -4 }, { 77649, 10, -4 }, { 69967, 10, -4 }, { 39691, 10, -4 }, { 30823, 10, -4 }, { 22066, 10, -4 }, { 22506, 10, -4 }, { 78545, 10, -4 }, { 69772, 10, -4 }, { 78533, 10, -4 }, { 78885, 10, -4 }, { 3451, 10, -3 }, { 35517, 10, -4 }, { 95363, 10, -4 }, { 88402, 10, -4 }, { 57444, 10, -4 }, { 76936, 10, -4 }, { 84807, 10, -4 }, { 8867, 10, -3 }, { 71966, 10, -4 }, { 38923, 10, -4 }, { 2829, 10, -3 }, { 9106, 10, -3 }, { 83139, 10, -4 }, { 1377, 10, -4 }, { 7743, 10, -4 }, { 66884, 10, -4 }, { 71036, 10, -4 }, { 63313, 10, -4 }, { 61941, 10, -4 }, { 55879, 10, -4 }, { 49544, 10, -4 }, { 48805, 10, -4 }, { 47798, 10, -4 }, { -7067, 10, -4 }, { 93349, 10, -4 }, { 101271, 10, -4 }, { 81244, 10, -4 }, { 70893, 10, -4 }, { -25107, 10, -4 }, { -17825, 10, -4 }, { 40366, 10, -4 }, { 36764, 10, -4 }, { 44759, 10, -4 }, { 107878, 10, -4 }, { 107717, 10, -4 }, { -29056, 10, -4 }, { 37646, 10, -4 }, { 47551, 10, -4 }, { -15681, 10, -4 }, { -18823, 10, -4 }, { -27008, 10, -4 }, { 118993, 10, -4 }, { 114685, 10, -4 }, { -54836, 10, -4 }, { -6596, 10, -3 }, { -68568, 10, -4 }, { -77628, 10, -4 }, { -55922, 10, -4 }, { -58384, 10, -4 }, { -61635, 10, -4 }, { -72849, 10, -4 }, { -67812, 10, -4 }, { -90917, 10, -4 }, { -107069, 10, -4 }, { -103659, 10, -4 }, { -112132, 10, -4 }, { -114387, 10, -4 }, { -119003, 10, -4 }, { -125193, 10, -4 }, { -118982, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wedge-up, wavy, wedge-up, wavy, wedge-down, wedge-up, wedge-up, wavy, wedge-up, wavy, wedge-up, wedge-up, wedge-down, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 30, 30, 31, 31, 32, 33, 34, 35, 36, 37, 55, 56, 59, 80, 82, 83, 84, 85, 87, 87, 89, 90, 91, 92 }, aid2 { 87, 88, 88, 89, 40, 19, 42, 43, 46, 45, 66, 64, 69, 81, 13, 17, 86, 30, 89, 90, 91, 92, 93, 93 } } } } } }, charge -2, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 326, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 21 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 10 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 26 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371F07FFE02000000100000000000000000000162C48810300000 00000000005801F000001E00100820000FBCE19E0637D8B7CC1710A84325F37C8082802D3112A0 01D8A13874988B78B2C099919E60086F9602DBC827FCB9C29F8800004000100020100000800020 0040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "acetic acid;cobalt;[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hyd roxymethyl)tetrahydrofuran-3-yl] [1-methyl-2-[3-[(3R,4Z,9Z,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxo -ethyl)-7,12,17-tris(3-amino-3-oxo-propyl)-3,5,8,8,13,15,18,19-octamethyl-2,7, 12,17-tetrahydro-1H-corrin-21-id-3-yl]propanoylamino]ethyl] phosphate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "acetic acid;cobalt;[(2R,3S,4R,5S)-5-(5,6-dimethyl-1-benzimidazolyl)-4-hydroxy-2-(hyd roxymethyl)-3-oxolanyl] 1-[[1-oxo-3-[(3R,4Z,9Z,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoeth yl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17 -tetrahydro-1H-corrin-21-id-3-yl]propyl]amino]propan-2-yl phosphate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "acetic acid;cobalt;[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hyd roxymethyl)oxolan-3-yl] 1-[3-[(3R,4Z,9Z,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,1 2,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrah ydro-1H-corrin-21-id-3-yl]propanoylamino]propan-2-yl phosphate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "cobalt;[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-2-(h ydroxymethyl)-4-oxidanyl-oxolan-3-yl] 1-[3-[(3R,4Z,9Z,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-azanyl-2-oxidanyliden e-ethyl)-7,12,17-tris(3-azanyl-3-oxidanylidene-propyl)-3,5,8,8,13,15,18,19-oct amethyl-2,7,12,17-tetrahydro-1H-corrin-21-id-3-yl]propanoylamino]propan-2-yl phosphate;ethanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "acetic acid;cobalt;[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-meth ylol-tetrahydrofuran-3-yl] [1-methyl-2-[3-[(3R,4Z,9Z,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-ket o-ethyl)-7,12,17-tris(3-amino-3-keto-propyl)-3,5,8,8,13,15,18,19-octamethyl-2, 7,12,17-tetrahydro-1H-corrin-21-id-3-yl]propanoylamino]ethyl] phosphate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C62H90N13O14P.C2H4O2.Co/c1-29-20-39-40(21-30(29)2)7 5(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59 (8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)5 5-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)5 0(72-42)32(4)54(59)73-56;1-2(3)4;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H, 12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,8 2,83,85,86);1H3,(H,3,4);/p-2/t31?,34-,35?,36-,37?,41-,52-,53-,56?,57+,59-,60+, 61+,62+;;/m1../s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "JEINOAHBVLNVDD-FIJLCNGJSA-L" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1388585456, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C64H92CoN13O16P-2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1389399737, 10, -6 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O )CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C )CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.CC(=O)O.[Co]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(= O)([O-])OC(C)CNC(=O)CC[C@@]\4(C(C5[C@]6([C@@]([C@@H](C(=N6)/C(=C\7/[C@@]([C@@H ](C(=N7)/C=C\8/C(C(C(=N8)/C(=C4\[N-]5)/C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)/C) CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.CC(=O)O.[Co]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 489, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1388585456, 10, -6 } } }, count { heavy-atom 95, atom-chiral 14, atom-chiral-def 10, atom-chiral-undef 4, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 3, tautomers 1000 } }