PC-Compounds ::= { { id { id cid 60193609 }, 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 }, element { o, o, o, o, 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, 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, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 23, 24, 24, 26, 26, 27, 27, 28, 28, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 22, 24, 57, 25, 29, 32, 14, 15, 22, 12, 17, 25, 16, 23, 50, 25, 30, 56, 10, 11, 12, 13, 14, 34, 35, 15, 36, 37, 38, 39, 16, 21, 40, 41, 42, 43, 17, 24, 44, 19, 20, 22, 45, 20, 46, 47, 48, 49, 23, 26, 27, 51, 52, 28, 53, 29, 54, 29, 55, 31, 58, 59, 33, 60, 61, 62, 63, 64, 65, 66, 67 }, order { 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 17, above 6, top 24, bottom 16, below 44, parity counterclockwise, 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 }, conformers { { x { { -46844, 10, -4 }, { 44088, 10, -4 }, { 19599, 10, -4 }, { -9443, 10, -4 }, { -3094, 10, -3 }, { 19521, 10, -4 }, { 18734, 10, -4 }, { 37505, 10, -4 }, { -4398, 10, -4 }, { -16447, 10, -4 }, { -8611, 10, -4 }, { 6414, 10, -4 }, { 2004, 10, -4 }, { -25784, 10, -4 }, { -2369, 10, -3 }, { 15774, 10, -4 }, { 26216, 10, -4 }, { -49453, 10, -4 }, { -64079, 10, -4 }, { -59529, 10, -4 }, { -3553, 10, -4 }, { -42302, 10, -4 }, { 7174, 10, -4 }, { 34392, 10, -4 }, { 25142, 10, -4 }, { -16562, 10, -4 }, { 5535, 10, -4 }, { -18362, 10, -4 }, { -7455, 10, -4 }, { 44607, 10, -4 }, { 5391, 10, -3 }, { 2154, 10, -4 }, { 64679, 10, -4 }, { -12985, 10, -4 }, { -22413, 10, -4 }, { -3557, 10, -4 }, { -5508, 10, -4 }, { 8275, 10, -4 }, { 2805, 10, -4 }, { -34141, 10, -4 }, { -20642, 10, -4 }, { -26027, 10, -4 }, { -27418, 10, -4 }, { 3272, 10, -3 }, { -43559, 10, -4 }, { -6936, 10, -3 }, { -67748, 10, -4 }, { -60134, 10, -4 }, { -61565, 10, -4 }, { 28066, 10, -4 }, { 28164, 10, -4 }, { 3973, 10, -3 }, { -25321, 10, -4 }, { 14444, 10, -4 }, { -28438, 10, -4 }, { 42386, 10, -4 }, { 4921, 10, -3 }, { 37387, 10, -4 }, { 50314, 10, -4 }, { 58717, 10, -4 }, { 48127, 10, -4 }, { 8651, 10, -4 }, { 7511, 10, -4 }, { -1276, 10, -4 }, { 60351, 10, -4 }, { 7061, 10, -3 }, { 71459, 10, -4 } }, y { { -24495, 10, -4 }, { 11766, 10, -4 }, { -35478, 10, -4 }, { 63561, 10, -4 }, { -16631, 10, -4 }, { -12891, 10, -4 }, { 24286, 10, -4 }, { -22608, 10, -4 }, { -4254, 10, -4 }, { -4289, 10, -4 }, { -9467, 10, -4 }, { -13998, 10, -4 }, { 952, 10, -3 }, { -16153, 10, -4 }, { -8949, 10, -4 }, { 11037, 10, -4 }, { 371, 10, -4 }, { -3135, 10, -3 }, { -34301, 10, -4 }, { -24089, 10, -4 }, { 22596, 10, -4 }, { -2391, 10, -3 }, { 31569, 10, -4 }, { 1622, 10, -4 }, { -24441, 10, -4 }, { 27864, 10, -4 }, { 4534, 10, -3 }, { 41613, 10, -4 }, { 5022, 10, -3 }, { -33456, 10, -4 }, { -40761, 10, -4 }, { 71854, 10, -4 }, { -31698, 10, -4 }, { -4303, 10, -4 }, { 4815, 10, -4 }, { -3886, 10, -4 }, { -19931, 10, -4 }, { -11712, 10, -4 }, { -24335, 10, -4 }, { -15571, 10, -4 }, { -25645, 10, -4 }, { -12813, 10, -4 }, { 1329, 10, -4 }, { 1678, 10, -4 }, { -39064, 10, -4 }, { -30688, 10, -4 }, { -43768, 10, -4 }, { -26687, 10, -4 }, { -13672, 10, -4 }, { 28163, 10, -4 }, { 4106, 10, -4 }, { -77, 10, -2 }, { 21466, 10, -4 }, { 51489, 10, -4 }, { 45515, 10, -4 }, { -13774, 10, -4 }, { 12365, 10, -4 }, { -40514, 10, -4 }, { -2913, 10, -3 }, { -49054, 10, -4 }, { -45122, 10, -4 }, { 6935, 10, -3 }, { 717, 10, -2 }, { 82136, 10, -4 }, { -23748, 10, -4 }, { -27072, 10, -4 }, { -375, 10, -2 } }, z { { 17488, 10, -4 }, { -14804, 10, -4 }, { 2505, 10, -4 }, { 5488, 10, -4 }, { 2388, 10, -4 }, { -3046, 10, -4 }, { -1288, 10, -4 }, { 8875, 10, -4 }, { -3853, 10, -4 }, { -1365, 10, -3 }, { 1022, 10, -3 }, { -9766, 10, -4 }, { -264, 10, -3 }, { -11334, 10, -4 }, { 12517, 10, -4 }, { -2745, 10, -4 }, { -3781, 10, -4 }, { -4737, 10, -4 }, { -315, 10, -3 }, { -1316, 10, -3 }, { -483, 10, -4 }, { 6093, 10, -4 }, { 156, 10, -4 }, { -16632, 10, -4 }, { 2769, 10, -4 }, { 1159, 10, -4 }, { 2109, 10, -4 }, { 3125, 10, -4 }, { 3557, 10, -4 }, { 15266, 10, -4 }, { 5657, 10, -4 }, { 5832, 10, -4 }, { -137, 10, -4 }, { -24063, 10, -4 }, { -12638, 10, -4 }, { 18202, 10, -4 }, { 11438, 10, -4 }, { -20347, 10, -4 }, { -9481, 10, -4 }, { -18364, 10, -4 }, { -13202, 10, -4 }, { 22497, 10, -4 }, { 1214, 10, -3 }, { 4922, 10, -4 }, { -9605, 10, -4 }, { 5587, 10, -4 }, { -6935, 10, -4 }, { -23657, 10, -4 }, { -10998, 10, -4 }, { -1031, 10, -4 }, { -25296, 10, -4 }, { -18774, 10, -4 }, { 97, 10, -3 }, { 2453, 10, -4 }, { 4339, 10, -4 }, { 8332, 10, -4 }, { -23047, 10, -4 }, { 19513, 10, -4 }, { 23553, 10, -4 }, { 10973, 10, -4 }, { -2574, 10, -4 }, { 14287, 10, -4 }, { -3722, 10, -4 }, { 739, 10, -3 }, { -6289, 10, -4 }, { 7816, 10, -4 }, { -6479, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03967B4900000001" }, { 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 { 806245, 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 { 66145, 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 { "10074138 170 17760624998289515666", "10411042 1 18411133636718461807", "1100329 8 18118965780467349880", "11720765 8 18339066199216079021", "12160290 23 17772194106844795093", "12293681 4 18194954150671633287", "12788726 201 18192170208045576907", "13140716 1 18338793412246077680", "13540713 5 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17112153274351386955", "6697151 62 18193245647173833575", "77188 2 18411131463564567627", "9896288 288 18050834534359096402", "9981440 41 17328873088768535257" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 63572, 10, -2 }, { 1088, 10, -2 }, { 96, 10, -1 }, { 125, 10, -2 }, { 77, 10, -2 }, { 1957, 10, -2 }, { 6, 10, -2 }, { -2361, 10, -2 }, { 24, 10, -2 }, { 121, 10, -2 }, { -28, 10, -1 }, { 4, 10, -2 }, { -68, 10, -2 }, { -199, 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 { 1358195, 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 { 352, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 23, 26, 21, 28, 24, 20, 14, 19, 27, 5, 11, 18, 25, 17, 13, 16, 30, 8, 9, 4, 10, 22, 15, 6, 12, 29, 3, 7, 2 } } } } }, 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 { "39", "1 -0.57", "12 0.3", "13 -0.18", "14 0.3", "15 0.3", "16 -0.33", "17 0.48", "18 -0.1", "19 -0.2", "2 -0.68", "20 -0.2", "22 0.63", "23 -0.15", "24 0.28", "25 0.69", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.57", "30 0.3", "32 0.28", "4 -0.36", "45 0.1", "46 0.1", "47 0.1", "48 0.1", "49 0.1", "5 -0.66", "50 0.27", "53 0.15", "54 0.15", "55 0.15", "56 0.37", "57 0.4", "6 -0.66", "7 0.03", "8 -0.73", "9 0.18" } }, { 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 { 102, 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 2 acceptor", "1 2 donor", "1 3 acceptor", "1 33 hydrophobe", "1 4 acceptor", "1 7 cation", "1 7 donor", "1 8 donor", "5 7 13 16 21 23 rings", "6 21 23 26 27 28 29 rings", "6 5 9 10 11 14 15 rings", "6 6 9 12 13 16 17 rings" } } }, count { heavy-atom 33, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }