PC-Compound ::= { id { id cid 448438 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39, 39, 39, 40, 40, 40, 41, 41, 42, 42, 43, 43, 44 }, aid2 { 5, 7, 6, 8, 15, 75, 16, 76, 7, 9, 19, 8, 10, 20, 11, 17, 12, 18, 13, 21, 22, 14, 23, 24, 15, 45, 46, 16, 47, 48, 15, 49, 50, 16, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 25, 61, 26, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 27, 77, 28, 78, 29, 31, 30, 32, 79, 80, 81, 82, 83, 84, 33, 85, 34, 86, 35, 87, 36, 88, 37, 89, 38, 90, 39, 41, 40, 42, 91, 92, 93, 94, 95, 96, 43, 97, 44, 98, 44, 99, 100 }, order { 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, double, 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, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 5, above 1, top 9, bottom 7, below 19, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 2, top 10, bottom 8, below 20, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 1, top 5, bottom 11, below 17, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 2, top 6, bottom 12, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 3, top 13, bottom 11, below 53, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 4, top 14, bottom 12, below 54, parity counterclockwise, type tetrahedral }, planar { left 19, ltop 5, lbottom 61, right 25, rtop 77, rbottom 27, parity opposite, type planar }, planar { left 20, ltop 6, lbottom 62, right 26, rtop 78, rbottom 28, parity opposite, type planar }, planar { left 27, ltop 25, lbottom 29, right 31, rtop 85, rbottom 33, parity opposite, type planar }, planar { left 28, ltop 26, lbottom 30, right 32, rtop 86, rbottom 34, parity opposite, type planar }, planar { left 33, ltop 31, lbottom 87, right 35, rtop 89, rbottom 37, parity opposite, type planar }, planar { left 34, ltop 32, lbottom 88, right 36, rtop 90, rbottom 38, parity opposite, type planar }, planar { left 37, ltop 35, lbottom 39, right 41, rtop 97, rbottom 43, parity opposite, type planar }, planar { left 38, ltop 36, lbottom 40, right 42, rtop 98, rbottom 44, parity opposite, type planar }, planar { left 43, ltop 41, lbottom 99, right 44, rtop 100, rbottom 42, parity opposite, type planar } }, coords { { type { threed, computed, units-angstroms }, 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 }, conformers { { x { { 119895, 10, -4 }, { -118097, 10, -4 }, { 14759, 10, -3 }, { -158821, 10, -4 }, { 117743, 10, -4 }, { -11701, 10, -3 }, { 126862, 10, -4 }, { -126106, 10, -4 }, { 123321, 10, -4 }, { -122421, 10, -4 }, { 141721, 10, -4 }, { -140805, 10, -4 }, { 138269, 10, -4 }, { -137864, 10, -4 }, { 146869, 10, -4 }, { -144718, 10, -4 }, { 121928, 10, -4 }, { -121752, 10, -4 }, { 104842, 10, -4 }, { -104885, 10, -4 }, { 115303, 10, -4 }, { 121448, 10, -4 }, { -116673, 10, -4 }, { -117919, 10, -4 }, { 92728, 10, -4 }, { -92256, 10, -4 }, { 80057, 10, -4 }, { -80019, 10, -4 }, { 81546, 10, -4 }, { -81535, 10, -4 }, { 67838, 10, -4 }, { -67558, 10, -4 }, { 54892, 10, -4 }, { -54836, 10, -4 }, { 43112, 10, -4 }, { -43037, 10, -4 }, { 29773, 10, -4 }, { -29689, 10, -4 }, { 2908, 10, -3 }, { -28982, 10, -4 }, { 19018, 10, -4 }, { -18934, 10, -4 }, { 5016, 10, -4 }, { -4931, 10, -4 }, { 144623, 10, -4 }, { 146604, 10, -4 }, { -144616, 10, -4 }, { -145921, 10, -4 }, { 13897, 10, -3 }, { 142579, 10, -4 }, { -141769, 10, -4 }, { -140852, 10, -4 }, { 157122, 10, -4 }, { -142169, 10, -4 }, { 12316, 10, -3 }, { 127639, 10, -4 }, { 111396, 10, -4 }, { -111105, 10, -4 }, { -123769, 10, -4 }, { -127262, 10, -4 }, { 105854, 10, -4 }, { -106681, 10, -4 }, { 115418, 10, -4 }, { 119557, 10, -4 }, { 10482, 10, -3 }, { 110936, 10, -4 }, { 12682, 10, -3 }, { 125105, 10, -4 }, { -118819, 10, -4 }, { -121218, 10, -4 }, { -105865, 10, -4 }, { -12187, 10, -3 }, { -121325, 10, -4 }, { -106998, 10, -4 }, { 153485, 10, -4 }, { -161081, 10, -4 }, { 92097, 10, -4 }, { -90768, 10, -4 }, { 86848, 10, -4 }, { 87032, 10, -4 }, { 72212, 10, -4 }, { -87152, 10, -4 }, { -87089, 10, -4 }, { -72363, 10, -4 }, { 67405, 10, -4 }, { -66724, 10, -4 }, { 54762, 10, -4 }, { -54825, 10, -4 }, { 43312, 10, -4 }, { -43185, 10, -4 }, { 34048, 10, -4 }, { 33929, 10, -4 }, { 18898, 10, -4 }, { -33936, 10, -4 }, { -33852, 10, -4 }, { -188, 10, -2 }, { 20717, 10, -4 }, { -20632, 10, -4 }, { 2531, 10, -4 }, { -2445, 10, -4 } }, y { { 16375, 10, -4 }, { -3501, 10, -4 }, { -14313, 10, -4 }, { -967, 10, -3 }, { 2321, 10, -4 }, { -1302, 10, -4 }, { 7687, 10, -4 }, { 6968, 10, -4 }, { -3761, 10, -4 }, { -12554, 10, -4 }, { 8247, 10, -4 }, { 4498, 10, -4 }, { -57, 10, -4 }, { -11933, 10, -4 }, { -881, 10, -4 }, { -9262, 10, -4 }, { 9378, 10, -4 }, { 204, 10, -2 }, { -3189, 10, -4 }, { 5345, 10, -4 }, { 142, 10, -3 }, { -19059, 10, -4 }, { -11128, 10, -4 }, { -26215, 10, -4 }, { 1407, 10, -4 }, { 17, 10, -2 }, { -4212, 10, -4 }, { 8128, 10, -4 }, { -16213, 10, -4 }, { 2013, 10, -3 }, { 3, 10, -2 }, { 4008, 10, -4 }, { -4823, 10, -4 }, { 9639, 10, -4 }, { 295, 10, -4 }, { 4531, 10, -4 }, { -4621, 10, -4 }, { 9439, 10, -4 }, { -16623, 10, -4 }, { 21462, 10, -4 }, { 1867, 10, -4 }, { 2951, 10, -4 }, { -1181, 10, -4 }, { 5998, 10, -4 }, { 18602, 10, -4 }, { 5511, 10, -4 }, { 5532, 10, -4 }, { 12263, 10, -4 }, { 10225, 10, -4 }, { -654, 10, -3 }, { -21198, 10, -4 }, { -3985, 10, -4 }, { 2068, 10, -4 }, { -17039, 10, -4 }, { 41, 10, -4 }, { 17168, 10, -4 }, { 12331, 10, -4 }, { 20817, 10, -4 }, { 28047, 10, -4 }, { 23127, 10, -4 }, { -11683, 10, -4 }, { 13922, 10, -4 }, { 12369, 10, -4 }, { -2354, 10, -4 }, { -1727, 10, -4 }, { -22023, 10, -4 }, { -23973, 10, -4 }, { -23316, 10, -4 }, { -1293, 10, -4 }, { -18569, 10, -4 }, { -12875, 10, -4 }, { -28082, 10, -4 }, { -34398, 10, -4 }, { -26835, 10, -4 }, { -14469, 10, -4 }, { -18577, 10, -4 }, { 9974, 10, -4 }, { -691, 10, -3 }, { -13532, 10, -4 }, { -24231, 10, -4 }, { -20798, 10, -4 }, { 28013, 10, -4 }, { 17311, 10, -4 }, { 2483, 10, -3 }, { 895, 10, -3 }, { -4674, 10, -4 }, { -13398, 10, -4 }, { 18268, 10, -4 }, { 8937, 10, -4 }, { -4172, 10, -4 }, { -25236, 10, -4 }, { -1446, 10, -3 }, { -19806, 10, -4 }, { 30069, 10, -4 }, { 19326, 10, -4 }, { 24635, 10, -4 }, { 10467, 10, -4 }, { -5652, 10, -4 }, { -9616, 10, -4 }, { 14433, 10, -4 } }, z { { 1138, 10, -4 }, { 15954, 10, -4 }, { 2139, 10, -4 }, { 3491, 10, -4 }, { -474, 10, -4 }, { 1732, 10, -4 }, { 10265, 10, -4 }, { 10488, 10, -4 }, { -1313, 10, -3 }, { -6921, 10, -4 }, { 8635, 10, -4 }, { 10873, 10, -4 }, { -1515, 10, -3 }, { -7927, 10, -4 }, { -2492, 10, -4 }, { 5485, 10, -4 }, { 24261, 10, -4 }, { 15435, 10, -4 }, { 4095, 10, -4 }, { -323, 10, -3 }, { -25239, 10, -4 }, { -12503, 10, -4 }, { -2117, 10, -3 }, { -1393, 10, -4 }, { 559, 10, -4 }, { -394, 10, -4 }, { 4973, 10, -4 }, { -5156, 10, -4 }, { 13946, 10, -4 }, { -14218, 10, -4 }, { 1502, 10, -4 }, { -1962, 10, -4 }, { 5532, 10, -4 }, { -6121, 10, -4 }, { 1588, 10, -4 }, { -2187, 10, -4 }, { 5194, 10, -4 }, { -5807, 10, -4 }, { 14302, 10, -4 }, { -1489, 10, -3 }, { 226, 10, -4 }, { -838, 10, -4 }, { 2437, 10, -4 }, { -3048, 10, -4 }, { 6444, 10, -4 }, { 1807, 10, -3 }, { 21112, 10, -4 }, { 5033, 10, -4 }, { -18961, 10, -4 }, { -22888, 10, -4 }, { -12344, 10, -4 }, { -14915, 10, -4 }, { -5021, 10, -4 }, { 12767, 10, -4 }, { 29847, 10, -4 }, { 29437, 10, -4 }, { 24824, 10, -4 }, { 1797, 10, -3 }, { 7863, 10, -4 }, { 24505, 10, -4 }, { 10786, 10, -4 }, { -9667, 10, -4 }, { -25715, 10, -4 }, { -34613, 10, -4 }, { -2498, 10, -3 }, { -13489, 10, -4 }, { -20698, 10, -4 }, { -3104, 10, -4 }, { -25518, 10, -4 }, { -27837, 10, -4 }, { -21627, 10, -4 }, { 8646, 10, -4 }, { -7839, 10, -4 }, { -728, 10, -4 }, { 9869, 10, -4 }, { 31, 10, -3 }, { -6116, 10, -4 }, { 6106, 10, -4 }, { 23165, 10, -4 }, { 8853, 10, -4 }, { 17222, 10, -4 }, { -9062, 10, -4 }, { -23245, 10, -4 }, { -17728, 10, -4 }, { -5124, 10, -4 }, { 459, 10, -3 }, { 1213, 10, -3 }, { -12629, 10, -4 }, { -5052, 10, -4 }, { 4379, 10, -4 }, { 9695, 10, -4 }, { 23888, 10, -4 }, { 16631, 10, -4 }, { -10257, 10, -4 }, { -24471, 10, -4 }, { -17227, 10, -4 }, { -6266, 10, -4 }, { 565, 10, -3 }, { 8788, 10, -4 }, { -9399, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0006D7B600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1202027, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 7105, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "12013929 2 11024104360961245572", "12013929 94 18260546711070371269", "12559415 90 12035445034857341687", "14251920 1 18410856559639789576", "15061470 23 16660359251386407724", "15274700 256 17917993876807087705", "15343295 29 11959731561221440537", "16728433 110 10881407530939497630", "21057603 130 17312820503409687703", "23581129 1 18409448085250006776", "24893992 56 17822007611425106952", "3092352 35 18410855460128161804", "3991529 128 18201999927976562958", "57303763 39 18271522087763426263", "59584819 82 18114465670369406251", "9663363 56 12468356851414234086" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 88202, 10, -2 }, { 10274, 10, -2 }, { 167, 10, -2 }, { 161, 10, -2 }, { 342, 10, -2 }, { 24, 10, -2 }, { -24, 10, -2 }, { 149, 10, -1 }, { 53, 10, -1 }, { 301, 10, -2 }, { -5, 10, -2 }, { -197, 10, -2 }, { -13, 10, -2 }, { 53, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1823969, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 5063, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 26, 42, 79, 6, 4, 96, 20, 3, 43, 61, 64, 23, 13, 50, 39, 48, 46, 47, 8, 19, 63, 72, 35, 40, 11, 45, 60, 92, 7, 76, 89, 25, 2, 22, 32, 82, 85, 84, 15, 88, 51, 30, 58, 31, 21, 78, 34, 66, 87, 75, 49, 97, 24, 12, 37, 57, 33, 56, 94, 10, 69, 71, 67, 81, 28, 86, 14, 54, 74, 17, 59, 55, 90, 93, 27, 95, 9, 29, 5, 41, 53, 77, 16, 36, 70, 44, 52, 80, 83, 18, 65, 62, 91, 68, 73, 38 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "54", "1 -0.3", "10 0.09", "100 0.15", "11 0.09", "12 0.09", "15 0.28", "16 0.28", "17 0.09", "18 0.09", "19 -0.19", "2 -0.3", "20 -0.19", "25 -0.15", "26 -0.15", "27 -0.14", "28 -0.14", "29 0.14", "3 -0.68", "30 0.14", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.14", "38 -0.14", "39 0.14", "4 -0.68", "40 0.14", "41 -0.15", "42 -0.15", "43 -0.15", "44 -0.15", "5 0.09", "6 0.09", "61 0.15", "62 0.15", "7 -0.04", "75 0.4", "76 0.4", "77 0.15", "78 0.15", "8 -0.04", "85 0.15", "86 0.15", "87 0.15", "88 0.15", "89 0.15", "9 0.09", "90 0.15", "97 0.15", "98 0.15", "99 0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 12, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "14", "1 1 acceptor", "1 2 acceptor", "1 29 hydrophobe", "1 3 acceptor", "1 3 donor", "1 30 hydrophobe", "1 39 hydrophobe", "1 4 acceptor", "1 4 donor", "1 40 hydrophobe", "3 10 23 24 hydrophobe", "3 9 21 22 hydrophobe", "7 1 5 7 9 11 13 15 rings", "7 2 6 8 10 12 14 16 rings" } } }, count { heavy-atom 44, atom-chiral 6, atom-chiral-def 6, atom-chiral-undef 0, bond-chiral 9, bond-chiral-def 9, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }