PC-Compound ::= { id { id cid 9543490 }, 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 }, element { o, o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 6, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 15, 16, 17, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 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, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 36, 38, 38, 39, 39, 39, 40, 40, 40, 41, 41, 41, 43, 43, 44, 44, 45, 45, 45, 47, 47, 47, 48, 48, 48, 49, 49, 49, 50, 50, 51, 51, 52, 52, 52, 54, 54, 54, 55, 55, 55, 56, 56, 56, 57, 57, 57, 58, 58, 59, 59, 61, 61, 63, 63, 63, 64, 64, 64, 65, 65, 65, 66, 67, 68, 68, 68, 69, 69, 70, 70, 70, 73, 74, 74, 74, 75, 75, 77, 77, 78, 79, 79, 80, 81, 82, 82, 82, 83, 83, 84, 84, 84, 85, 85, 87, 87, 88, 88, 89, 89, 89, 91 }, aid2 { 36, 37, 44, 67, 42, 46, 61, 71, 53, 60, 62, 67, 71, 72, 76, 78, 83, 167, 86, 90, 168, 90, 32, 35, 36, 37, 40, 102, 38, 42, 103, 41, 53, 110, 46, 52, 116, 47, 62, 121, 60, 63, 138, 57, 78, 144, 69, 72, 145, 76, 82, 153, 80, 81, 154, 73, 86, 79, 160, 161, 33, 37, 92, 34, 93, 94, 35, 95, 96, 97, 98, 38, 39, 99, 43, 100, 101, 44, 46, 104, 42, 45, 105, 50, 51, 106, 107, 48, 108, 109, 49, 53, 111, 56, 112, 113, 54, 114, 115, 58, 117, 59, 118, 55, 60, 119, 64, 65, 120, 71, 122, 123, 73, 124, 125, 61, 62, 126, 66, 127, 66, 128, 74, 129, 70, 72, 130, 131, 132, 133, 134, 135, 136, 137, 68, 69, 139, 140, 76, 141, 75, 142, 143, 149, 146, 147, 148, 77, 80, 81, 85, 79, 83, 150, 151, 87, 84, 90, 152, 89, 155, 86, 156, 157, 88, 158, 91, 159, 91, 162, 163, 164, 165, 166 }, order { double, double, single, single, double, double, single, single, double, double, double, double, double, double, double, double, single, single, 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, 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, double, 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, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 32, above 19, top 33, bottom 37, below 92, parity clockwise, type tetrahedral }, tetrahedral { center 38, above 21, top 39, bottom 36, below 99, parity counterclockwise, type tetrahedral }, tetrahedral { center 40, above 20, top 44, bottom 46, below 104, parity clockwise, type tetrahedral }, tetrahedral { center 41, above 22, top 45, bottom 42, below 105, parity counterclockwise, type tetrahedral }, tetrahedral { center 47, above 24, top 49, bottom 53, below 111, parity clockwise, type tetrahedral }, tetrahedral { center 52, above 23, top 55, bottom 60, below 119, parity clockwise, type tetrahedral }, tetrahedral { center 57, above 26, top 61, bottom 62, below 126, parity clockwise, type tetrahedral }, tetrahedral { center 61, above 6, top 57, bottom 74, below 129, parity clockwise, type tetrahedral }, tetrahedral { center 63, above 25, top 70, bottom 72, below 130, parity clockwise, type tetrahedral }, tetrahedral { center 69, above 27, top 68, bottom 76, below 141, parity clockwise, type tetrahedral }, tetrahedral { center 79, above 31, top 83, bottom 78, below 150, parity counterclockwise, type tetrahedral }, tetrahedral { center 82, above 28, top 84, bottom 90, below 152, parity clockwise, type tetrahedral }, tetrahedral { center 83, above 15, top 79, bottom 89, below 155, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { 57777, 10, -4 }, { 95572, 10, -4 }, { 156094, 10, -4 }, { 46165, 10, -4 }, { 116079, 10, -4 }, { 9846, 10, -3 }, { 4902, 10, -3 }, { 123584, 10, -4 }, { 63022, 10, -4 }, { 1745, 10, -2 }, { 109174, 10, -4 }, { 15404, 10, -3 }, { 185191, 10, -4 }, { 57559, 10, -4 }, { 50965, 10, -4 }, { 141509, 10, -4 }, { 168648, 10, -4 }, { 17964, 10, -3 }, { 76289, 10, -4 }, { 113618, 10, -4 }, { 55539, 10, -4 }, { 58592, 10, -4 }, { 125416, 10, -4 }, { 65828, 10, -4 }, { 138489, 10, -4 }, { 74456, 10, -4 }, { 166214, 10, -4 }, { 170726, 10, -4 }, { 116689, 10, -4 }, { 122939, 10, -4 }, { 7006, 10, -3 }, { 84379, 10, -4 }, { 92469, 10, -4 }, { 89379, 10, -4 }, { 79379, 10, -4 }, { 66002, 10, -4 }, { 98438, 10, -4 }, { 58934, 10, -4 }, { 4954, 10, -3 }, { 128939, 10, -4 }, { 60397, 10, -4 }, { 56037, 10, -4 }, { 39693, 10, -4 }, { 143409, 10, -4 }, { 68336, 10, -4 }, { 125921, 10, -4 }, { 61371, 10, -4 }, { 79342, 10, -4 }, { 52743, 10, -4 }, { 36281, 10, -4 }, { 33258, 10, -4 }, { 127456, 10, -4 }, { 58922, 10, -4 }, { 43324, 10, -4 }, { 11825, 10, -3 }, { 92702, 10, -4 }, { 79858, 10, -4 }, { 26434, 10, -4 }, { 23412, 10, -4 }, { 13191, 10, -3 }, { 88786, 10, -4 }, { 72086, 10, -4 }, { 146769, 10, -4 }, { 36848, 10, -4 }, { 33949, 10, -4 }, { 2, 10, 0 }, { 166173, 10, -4 }, { 172997, 10, -4 }, { 176122, 10, -4 }, { 142204, 10, -4 }, { 108434, 10, -4 }, { 156214, 10, -4 }, { 107555, 10, -4 }, { 85303, 10, -4 }, { 132217, 10, -4 }, { 175349, 10, -4 }, { 126787, 10, -4 }, { 64908, 10, -4 }, { 6271, 10, -3 }, { 125989, 10, -4 }, { 117139, 10, -4 }, { 162552, 10, -4 }, { 53163, 10, -4 }, { 151356, 10, -4 }, { 129331, 10, -4 }, { 137861, 10, -4 }, { 110036, 10, -4 }, { 122228, 10, -4 }, { 45813, 10, -4 }, { 17028, 10, -3 }, { 112581, 10, -4 }, { 84379, 10, -4 }, { 95569, 10, -4 }, { 98133, 10, -4 }, { 95443, 10, -4 }, { 88731, 10, -4 }, { 80027, 10, -4 }, { 73314, 10, -4 }, { 5349, 10, -3 }, { 47767, 10, -4 }, { 4793, 10, -3 }, { 113397, 10, -4 }, { 499, 10, -2 }, { 130786, 10, -4 }, { 52618, 10, -4 }, { 142839, 10, -4 }, { 140579, 10, -4 }, { 66298, 10, -4 }, { 73197, 10, -4 }, { 52409, 10, -4 }, { 59604, 10, -4 }, { 78845, 10, -4 }, { 83075, 10, -4 }, { 49369, 10, -4 }, { 57026, 10, -4 }, { 119824, 10, -4 }, { 4027, 10, -3 }, { 35374, 10, -4 }, { 121639, 10, -4 }, { 46848, 10, -4 }, { 59634, 10, -4 }, { 116594, 10, -4 }, { 116484, 10, -4 }, { 9378, 10, -3 }, { 95067, 10, -4 }, { 81502, 10, -4 }, { 24319, 10, -4 }, { 19422, 10, -4 }, { 91668, 10, -4 }, { 140758, 10, -4 }, { 41573, 10, -4 }, { 32833, 10, -4 }, { 32124, 10, -4 }, { 31792, 10, -4 }, { 28136, 10, -4 }, { 36106, 10, -4 }, { 13895, 10, -4 }, { 13436, 10, -3 }, { 17686, 10, -3 }, { 167135, 10, -4 }, { 184509, 10, -4 }, { 148128, 10, -4 }, { 141432, 10, -4 }, { 78213, 10, -4 }, { 166436, 10, -4 }, { 79491, 10, -4 }, { 83144, 10, -4 }, { 91115, 10, -4 }, { 106712, 10, -4 }, { 61348, 10, -4 }, { 127621, 10, -4 }, { 168671, 10, -4 }, { 176354, 10, -4 }, { 111511, 10, -4 }, { 47243, 10, -4 }, { 157122, 10, -4 }, { 147712, 10, -4 }, { 135313, 10, -4 }, { 104055, 10, -4 }, { 68698, 10, -4 }, { 7598, 10, -3 }, { 123806, 10, -4 }, { 50018, 10, -4 }, { 41257, 10, -4 }, { 41609, 10, -4 }, { 108177, 10, -4 }, { 55522, 10, -4 }, { 173439, 10, -4 } }, y { { -3915, 10, -3 }, { -66609, 10, -4 }, { -4419, 10, -3 }, { 12176, 10, -4 }, { -50311, 10, -4 }, { -34003, 10, -4 }, { 4148, 10, -4 }, { -14142, 10, -4 }, { -25055, 10, -4 }, { -38105, 10, -4 }, { -44309, 10, -4 }, { 676, 10, -3 }, { 1342, 10, -3 }, { -317, 10, -2 }, { -60966, 10, -4 }, { 66609, 10, -4 }, { 55572, 10, -4 }, { 42187, 10, -4 }, { -44904, 10, -4 }, { -59529, 10, -4 }, { -4793, 10, -4 }, { 15523, 10, -4 }, { -38514, 10, -4 }, { -13056, 10, -4 }, { -12094, 10, -4 }, { -35507, 10, -4 }, { -2082, 10, -4 }, { 26325, 10, -4 }, { -1255, 10, -4 }, { 61044, 10, -4 }, { -55018, 10, -4 }, { -50782, 10, -4 }, { -44904, 10, -4 }, { -35393, 10, -4 }, { -35393, 10, -4 }, { -33463, 10, -4 }, { -57029, 10, -4 }, { -19798, 10, -4 }, { -23227, 10, -4 }, { -58121, 10, -4 }, { 25338, 10, -4 }, { 10584, 10, -4 }, { -24972, 10, -4 }, { -52895, 10, -4 }, { 38516, 10, -4 }, { -48543, 10, -4 }, { -4127, 10, -4 }, { 49267, 10, -4 }, { -9181, 10, -4 }, { -34372, 10, -4 }, { -17317, 10, -4 }, { -28681, 10, -4 }, { 5548, 10, -4 }, { -5821, 10, -4 }, { -32535, 10, -4 }, { 56894, 10, -4 }, { -27091, 10, -4 }, { -36117, 10, -4 }, { -19063, 10, -4 }, { -19681, 10, -4 }, { -3155, 10, -3 }, { -20831, 10, -4 }, { -6412, 10, -4 }, { 1799, 10, -4 }, { -93, 10, -2 }, { -28462, 10, -4 }, { -32567, 10, -4 }, { -18778, 10, -4 }, { -3714, 10, -4 }, { 2485, 10, -4 }, { -34336, 10, -4 }, { -3001, 10, -4 }, { 60907, 10, -4 }, { -40924, 10, -4 }, { 2981, 10, -4 }, { 11651, 10, -4 }, { 11308, 10, -4 }, { -38481, 10, -4 }, { -48236, 10, -4 }, { -4767, 10, -4 }, { 8676, 10, -4 }, { 39359, 10, -4 }, { -5121, 10, -3 }, { 49911, 10, -4 }, { 20979, 10, -4 }, { 57298, 10, -4 }, { 15715, 10, -4 }, { 28018, 10, -4 }, { -4443, 10, -3 }, { 45706, 10, -4 }, { 25386, 10, -4 }, { -59282, 10, -4 }, { -50273, 10, -4 }, { -42382, 10, -4 }, { -34104, 10, -4 }, { -29227, 10, -4 }, { -29227, 10, -4 }, { -34104, 10, -4 }, { -1683, 10, -3 }, { -29168, 10, -4 }, { -1724, 10, -3 }, { -65725, 10, -4 }, { -2216, 10, -4 }, { -66418, 10, -4 }, { 28763, 10, -4 }, { -59069, 10, -4 }, { -47379, 10, -4 }, { 44372, 10, -4 }, { 34668, 10, -4 }, { 15984, 10, -4 }, { -1007, 10, -3 }, { 55447, 10, -4 }, { 44317, 10, -4 }, { -14383, 10, -4 }, { -13664, 10, -4 }, { -41191, 10, -4 }, { -39118, 10, -4 }, { -11489, 10, -4 }, { -22484, 10, -4 }, { -72, 10, -3 }, { -13346, 10, -4 }, { -38509, 10, -4 }, { -26592, 10, -4 }, { 63, 10, -1 }, { 51163, 10, -4 }, { -33069, 10, -4 }, { -41944, 10, -4 }, { -14317, 10, -4 }, { -3704, 10, -3 }, { -4892, 10, -4 }, { 5814, 10, -4 }, { 6523, 10, -4 }, { -2216, 10, -4 }, { -3487, 10, -4 }, { -11456, 10, -4 }, { -15112, 10, -4 }, { -29545, 10, -4 }, { -747, 10, -3 }, { -23627, 10, -4 }, { -16757, 10, -4 }, { -5095, 10, -4 }, { 4315, 10, -4 }, { 8637, 10, -4 }, { -40438, 10, -4 }, { 4114, 10, -4 }, { -38765, 10, -4 }, { -46736, 10, -4 }, { -43084, 10, -4 }, { 67049, 10, -4 }, { -54285, 10, -4 }, { -10749, 10, -4 }, { 38362, 10, -4 }, { 28925, 10, -4 }, { -4664, 10, -4 }, { -53055, 10, -4 }, { 5219, 10, -3 }, { 44895, 10, -4 }, { 2261, 10, -3 }, { 14083, 10, -4 }, { -61066, 10, -4 }, { -53174, 10, -4 }, { 34014, 10, -4 }, { -39873, 10, -4 }, { -40226, 10, -4 }, { -48987, 10, -4 }, { 2975, 10, -3 }, { -65171, 10, -4 }, { 59507, 10, -4 } }, style { annotation { aromatic, aromatic, wedge-down, wedge-down, wedge-up, wedge-up, aromatic, aromatic, wedge-up, aromatic, aromatic, wedge-down, wedge-down, aromatic, aromatic, wedge-down, wedge-up, wedge-up, aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, wedge-up, wedge-down, aromatic, aromatic, aromatic }, aid1 { 29, 29, 32, 38, 40, 41, 43, 43, 47, 50, 51, 52, 57, 58, 59, 61, 63, 69, 75, 75, 77, 77, 79, 81, 82, 83, 85, 87, 88 }, aid2 { 80, 81, 92, 39, 104, 105, 50, 51, 49, 58, 59, 119, 26, 66, 66, 74, 70, 141, 77, 80, 81, 85, 31, 87, 90, 15, 88, 91, 91 } } } } } }, charge 0, 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 "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 276, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 19 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 13 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 10 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371F07FFE00000000000000000000000000000162C00000306000 00000000005801F400001E00100800000D3CE19E063EC8F3C99600A80335F75C00828020310220 08D9A1B864980A70FEC0D1B197600866B600D8C8073F89C08E8000000000020000000000000004 0000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C60H77N13O18/c1-29(2)21-37-51(79)64-36-17-10-11-19- 62-45(75)24-42(60(88)89)70-54(82)39-25-46(76)90-28-43(71-56(84)44-18-12-20-73( 44)59(87)41(69-50(36)78)22-32-13-6-5-7-14-32)55(83)67-40(26-47(77)91-31(4)49(5 8(86)68-37)72-57(85)48(61)30(3)74)53(81)65-38(52(80)66-39)23-33-27-63-35-16-9- 8-15-34(33)35/h5-9,13-16,19,27,29-31,36-44,48-49,63,74H,10-12,17-18,20-26,28,6 1H2,1-4H3,(H,64,79)(H,65,81)(H,66,80)(H,67,83)(H,68,86)(H,69,78)(H,70,82)(H,71 ,84)(H,72,85)(H,88,89)/t30-,31-,36+,37+,38+,39+,40+,41+,42+,43+,44+,48+,49+/m1 /s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "LKQFUZCUDZVTCX-NKKJOWDZSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { -35, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 1267550953, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C60H77N13O18" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 126832968, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC1C(C(=O)NC(C(=O)NC2CCCC=NC(=O)CC(NC(=O)C3CC(=O)OCC(C(=O)NC (CC(=O)O1)C(=O)NC(C(=O)N3)CC4=CNC5=CC=CC=C54)NC(=O)C6CCCN6C(=O)C(NC2=O)CC7=CC= CC=C7)C(=O)O)CC(C)C)NC(=O)C(C(C)O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C[C@@H]1[C@@H](C(=O)N[C@H](C(=O)N[C@H]2CCCC=NC(=O)C[C@H](NC( =O)[C@@H]3CC(=O)OC[C@@H](C(=O)N[C@@H](CC(=O)O1)C(=O)N[C@H](C(=O)N3)CC4=CNC5=CC =CC=C54)NC(=O)[C@@H]6CCCN6C(=O)[C@@H](NC2=O)CC7=CC=CC=C7)C(=O)O)CC(C)C)NC(=O)[ C@H]([C@@H](C)O)N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 464, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 1267550953, 10, -6 } } }, count { heavy-atom 91, atom-chiral 13, atom-chiral-def 13, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1000 } }