PC-Compounds ::= { { id { id cid 56927971 }, 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 }, 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, 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, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 27, 27, 27, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 10, 57, 15, 64, 26, 28, 69, 6, 9, 10, 17, 7, 11, 32, 8, 15, 33, 12, 13, 34, 14, 16, 35, 13, 36, 14, 37, 38, 18, 20, 21, 39, 40, 41, 42, 19, 43, 22, 23, 44, 45, 46, 47, 19, 25, 48, 49, 24, 50, 51, 52, 53, 54, 27, 55, 56, 58, 59, 60, 26, 61, 62, 26, 63, 28, 65, 66, 29, 67, 30, 31, 68, 70, 71, 72, 73, 74, 75 }, order { 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, 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 } }, stereo { tetrahedral { center 5, above 6, top 9, bottom 10, below 17, parity clockwise, type tetrahedral }, tetrahedral { center 6, above 5, top 11, bottom 7, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 8, bottom 15, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 12, bottom 13, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 5, top 16, bottom 14, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 1, top 13, bottom 5, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 8, top 20, bottom 18, below 21, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 2, top 7, bottom 19, below 43, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 9, top 22, bottom 23, below 44, parity clockwise, type tetrahedral }, tetrahedral { center 28, above 4, top 27, bottom 29, below 67, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { 592, 10, -4 }, { 24014, 10, -4 }, { 76983, 10, -4 }, { -68794, 10, -4 }, { -5145, 10, -4 }, { 2676, 10, -4 }, { 17272, 10, -4 }, { 24471, 10, -4 }, { -19093, 10, -4 }, { 1625, 10, -4 }, { -6382, 10, -4 }, { 39703, 10, -4 }, { 16557, 10, -4 }, { -20642, 10, -4 }, { 24672, 10, -4 }, { -30822, 10, -4 }, { -5819, 10, -4 }, { 46476, 10, -4 }, { 39278, 10, -4 }, { 46474, 10, -4 }, { 41516, 10, -4 }, { -43949, 10, -4 }, { -28335, 10, -4 }, { 61667, 10, -4 }, { 58334, 10, -4 }, { 6639, 10, -3 }, { -56771, 10, -4 }, { -69738, 10, -4 }, { -7295, 10, -3 }, { -74588, 10, -4 }, { -85671, 10, -4 }, { 2918, 10, -4 }, { 1743, 10, -3 }, { 2426, 10, -3 }, { -18719, 10, -4 }, { -2831, 10, -4 }, { -4696, 10, -4 }, { -4745, 10, -4 }, { 21096, 10, -4 }, { 17391, 10, -4 }, { -25743, 10, -4 }, { -26416, 10, -4 }, { 19807, 10, -4 }, { -3199, 10, -3 }, { -10901, 10, -4 }, { -11183, 10, -4 }, { 4072, 10, -4 }, { 39778, 10, -4 }, { 44345, 10, -4 }, { 43131, 10, -4 }, { 43391, 10, -4 }, { 38397, 10, -4 }, { 35755, 10, -4 }, { 52003, 10, -4 }, { -43165, 10, -4 }, { -45091, 10, -4 }, { 4856, 10, -4 }, { -21493, 10, -4 }, { -37406, 10, -4 }, { -24656, 10, -4 }, { 65608, 10, -4 }, { 6576, 10, -3 }, { 62756, 10, -4 }, { 28589, 10, -4 }, { -55877, 10, -4 }, { -57803, 10, -4 }, { -77999, 10, -4 }, { -64863, 10, -4 }, { -77834, 10, -4 }, { -82437, 10, -4 }, { -77269, 10, -4 }, { -65284, 10, -4 }, { -94179, 10, -4 }, { -84359, 10, -4 }, { -88279, 10, -4 } }, y { { 17015, 10, -4 }, { -22569, 10, -4 }, { 1269, 10, -4 }, { 10756, 10, -4 }, { 3601, 10, -4 }, { -8654, 10, -4 }, { -8999, 10, -4 }, { 3982, 10, -4 }, { 282, 10, -4 }, { 16379, 10, -4 }, { -20473, 10, -4 }, { 4446, 10, -4 }, { 16812, 10, -4 }, { -14898, 10, -4 }, { -21573, 10, -4 }, { 8391, 10, -4 }, { 434, 10, -3 }, { -8806, 10, -4 }, { -21501, 10, -4 }, { 16202, 10, -4 }, { 6666, 10, -4 }, { 3671, 10, -4 }, { 23342, 10, -4 }, { 1559, 10, -3 }, { -9688, 10, -4 }, { 2361, 10, -4 }, { 10412, 10, -4 }, { 6379, 10, -4 }, { -874, 10, -3 }, { -14372, 10, -4 }, { -11624, 10, -4 }, { -8135, 10, -4 }, { -9287, 10, -4 }, { 3624, 10, -4 }, { 1631, 10, -4 }, { 255, 10, -2 }, { -28966, 10, -4 }, { -23976, 10, -4 }, { 25454, 10, -4 }, { 18584, 10, -4 }, { -19709, 10, -4 }, { -17081, 10, -4 }, { -30511, 10, -4 }, { 6757, 10, -4 }, { 13432, 10, -4 }, { -4138, 10, -4 }, { 449, 10, -3 }, { -22516, 10, -4 }, { -30278, 10, -4 }, { 16159, 10, -4 }, { 2585, 10, -3 }, { 1672, 10, -3 }, { -482, 10, -4 }, { 5565, 10, -4 }, { 5134, 10, -4 }, { -7097, 10, -4 }, { 25256, 10, -4 }, { 27416, 10, -4 }, { 2928, 10, -3 }, { 2544, 10, -3 }, { 23568, 10, -4 }, { 16953, 10, -4 }, { -19253, 10, -4 }, { -30749, 10, -4 }, { 21247, 10, -4 }, { 8597, 10, -4 }, { 1194, 10, -3 }, { -14204, 10, -4 }, { 1172, 10, -3 }, { -9052, 10, -4 }, { -24988, 10, -4 }, { -13542, 10, -4 }, { -588, 10, -3 }, { -9199, 10, -4 }, { -22252, 10, -4 } }, z { { 137, 10, -2 }, { 13744, 10, -4 }, { 14514, 10, -4 }, { 17113, 10, -4 }, { -589, 10, -3 }, { -595, 10, -4 }, { -5373, 10, -4 }, { -467, 10, -4 }, { 56, 10, -4 }, { -526, 10, -4 }, { -3988, 10, -4 }, { -4613, 10, -4 }, { -4394, 10, -4 }, { -2435, 10, -4 }, { -469, 10, -4 }, { -5272, 10, -4 }, { -21381, 10, -4 }, { -908, 10, -4 }, { -4906, 10, -4 }, { 3031, 10, -4 }, { -19804, 10, -4 }, { 1329, 10, -4 }, { -3022, 10, -4 }, { 2966, 10, -4 }, { 5353, 10, -4 }, { 8372, 10, -4 }, { -3667, 10, -4 }, { 3525, 10, -4 }, { 3363, 10, -4 }, { -10785, 10, -4 }, { 1143, 10, -3 }, { 10409, 10, -4 }, { -16322, 10, -4 }, { 10541, 10, -4 }, { 1097, 10, -3 }, { -4476, 10, -4 }, { 2712, 10, -4 }, { -14241, 10, -4 }, { 587, 10, -4 }, { -15159, 10, -4 }, { 5985, 10, -4 }, { -11492, 10, -4 }, { -4542, 10, -4 }, { -16058, 10, -4 }, { -24741, 10, -4 }, { -25755, 10, -4 }, { -26032, 10, -4 }, { -15817, 10, -4 }, { -696, 10, -4 }, { 13501, 10, -4 }, { -1168, 10, -4 }, { -22817, 10, -4 }, { -2576, 10, -3 }, { -22807, 10, -4 }, { 12179, 10, -4 }, { -263, 10, -4 }, { 16605, 10, -4 }, { -10473, 10, -4 }, { -4346, 10, -4 }, { 7066, 10, -4 }, { 9359, 10, -4 }, { -7093, 10, -4 }, { 7932, 10, -4 }, { 16334, 10, -4 }, { -2421, 10, -4 }, { -14428, 10, -4 }, { -109, 10, -3 }, { 8371, 10, -4 }, { 20553, 10, -4 }, { -16265, 10, -4 }, { -10478, 10, -4 }, { -16482, 10, -4 }, { 7612, 10, -4 }, { 22023, 10, -4 }, { 109, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0364A6E300000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1011667, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 66065, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10 15 18260547853151955024", "10100884 174 18121777494843760531", "11456790 92 18060129913212631072", "11578080 2 16987135335727666978", "11646440 116 18060140942245989681", "11724838 91 18407755949792710390", "12236239 1 17917713483386467141", "12516196 113 18342740702351085561", "12788726 201 17346036667341853256", "13073987 5 18270681952624278009", "13140716 1 18265329693814551676", "13533116 47 18059294262795461662", "13692114 37 17821730563246558578", "13782708 43 17822854156845184703", "13811026 1 18260830406539990315", "14028597 1 17917438579598956891", "14251764 18 18341612637653995373", "14394314 77 18201726107207347633", "14461889 52 18261114092728799539", "14849402 71 18131353059546033097", "14856354 85 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18411134766426151816" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 61449, 10, -2 }, { 212, 10, -1 }, { 225, 10, -2 }, { 129, 10, -2 }, { 2641, 10, -2 }, { 37, 10, -2 }, { -2, 10, -1 }, { 176, 10, -2 }, { 724, 10, -2 }, { -47, 10, -2 }, { 9, 10, -2 }, { -3, 10, -2 }, { -11, 10, -2 }, { -26, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1284309, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3468, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 5, 33, 22, 12, 19, 24, 35, 23, 28, 17, 15, 31, 9, 20, 1, 21, 13, 16, 26, 2, 18, 25, 27, 34, 3, 32, 10, 11, 8, 29, 4, 14, 6, 30, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "17", "1 -0.68", "10 0.28", "12 0.14", "15 0.28", "18 -0.28", "19 0.14", "2 -0.68", "24 0.06", "25 -0.14", "26 0.49", "28 0.28", "3 -0.57", "4 -0.68", "57 0.4", "63 0.15", "64 0.4", "69 0.4" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 68, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "13", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 23 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "3 29 30 31 hydrophobe", "5 5 6 9 11 14 rings", "6 12 18 20 24 25 26 rings", "6 5 6 7 8 10 13 rings", "6 7 8 12 15 18 19 rings" } } }, count { heavy-atom 31, atom-chiral 10, atom-chiral-def 10, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }