PC-Compounds ::= { { id { id cid 72677205 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 15, 15, 16, 17, 17, 17, 18, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 16, 20, 57, 19, 29, 32, 9, 10, 19, 11, 13, 16, 14, 18, 41, 9, 10, 11, 12, 33, 34, 35, 36, 37, 38, 14, 15, 14, 20, 39, 18, 25, 17, 21, 22, 40, 27, 26, 42, 43, 23, 44, 45, 24, 46, 47, 24, 48, 49, 50, 51, 28, 52, 30, 53, 54, 29, 55, 29, 56, 31, 58, 59, 60, 61, 62, 63, 64, 65 }, 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, double, 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, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 6, top 14, bottom 20, below 39, parity any, 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 }, conformers { { x { { -38003, 10, -4 }, { -22847, 10, -4 }, { 27837, 10, -4 }, { 5085, 10, -3 }, { 10964, 10, -4 }, { -22571, 10, -4 }, { 3511, 10, -4 }, { -256, 10, -4 }, { 9379, 10, -4 }, { 524, 10, -4 }, { -14026, 10, -4 }, { 5214, 10, -4 }, { -18372, 10, -4 }, { -3621, 10, -4 }, { 1815, 10, -3 }, { -34272, 10, -4 }, { -42547, 10, -4 }, { 16792, 10, -4 }, { 19519, 10, -4 }, { -22449, 10, -4 }, { -383, 10, -2 }, { -57292, 10, -4 }, { -50932, 10, -4 }, { -59526, 10, -4 }, { 30914, 10, -4 }, { 18074, 10, -4 }, { 27576, 10, -4 }, { 41772, 10, -4 }, { 40113, 10, -4 }, { 27955, 10, -4 }, { 27362, 10, -4 }, { 48509, 10, -4 }, { 1864, 10, -3 }, { 4882, 10, -4 }, { -8295, 10, -4 }, { 3886, 10, -4 }, { -13154, 10, -4 }, { -18637, 10, -4 }, { -22822, 10, -4 }, { -42109, 10, -4 }, { -359, 10, -4 }, { -32484, 10, -4 }, { -15499, 10, -4 }, { -34098, 10, -4 }, { -3065, 10, -3 }, { -60224, 10, -4 }, { -63535, 10, -4 }, { -56008, 10, -4 }, { -48783, 10, -4 }, { -56035, 10, -4 }, { -70062, 10, -4 }, { 32508, 10, -4 }, { 7816, 10, -4 }, { 19881, 10, -4 }, { 2563, 10, -3 }, { 51586, 10, -4 }, { -25522, 10, -4 }, { 26025, 10, -4 }, { 38181, 10, -4 }, { 29691, 10, -4 }, { 34608, 10, -4 }, { 17402, 10, -4 }, { 41704, 10, -4 }, { 45134, 10, -4 }, { 58111, 10, -4 } }, y { { 14796, 10, -4 }, { -38972, 10, -4 }, { 38801, 10, -4 }, { -3236, 10, -3 }, { 24593, 10, -4 }, { -2447, 10, -4 }, { -27244, 10, -4 }, { 7375, 10, -4 }, { 15618, 10, -4 }, { 18668, 10, -4 }, { 5598, 10, -4 }, { -6263, 10, -4 }, { -16532, 10, -4 }, { -16608, 10, -4 }, { -1042, 10, -3 }, { 3313, 10, -4 }, { -5182, 10, -4 }, { -23755, 10, -4 }, { 35092, 10, -4 }, { -25635, 10, -4 }, { -2994, 10, -4 }, { -12, 10, -2 }, { 1218, 10, -4 }, { 7735, 10, -4 }, { -4474, 10, -4 }, { 41962, 10, -4 }, { -3138, 10, -3 }, { -12, 10, -1 }, { -25257, 10, -4 }, { 53451, 10, -4 }, { 60388, 10, -4 }, { -4589, 10, -3 }, { 10767, 10, -4 }, { 20639, 10, -4 }, { 25092, 10, -4 }, { 15739, 10, -4 }, { 201, 10, -4 }, { 15292, 10, -4 }, { -20143, 10, -4 }, { -15711, 10, -4 }, { -36278, 10, -4 }, { -23095, 10, -4 }, { -25013, 10, -4 }, { -12114, 10, -4 }, { 4817, 10, -4 }, { 3708, 10, -4 }, { -10174, 10, -4 }, { -7625, 10, -4 }, { 7972, 10, -4 }, { 17926, 10, -4 }, { 8235, 10, -4 }, { 586, 10, -3 }, { 45682, 10, -4 }, { 34633, 10, -4 }, { -41614, 10, -4 }, { -735, 10, -3 }, { -44583, 10, -4 }, { 60863, 10, -4 }, { 498, 10, -2 }, { 53384, 10, -4 }, { 6858, 10, -3 }, { 64551, 10, -4 }, { -46531, 10, -4 }, { -51967, 10, -4 }, { -50027, 10, -4 } }, z { { 655, 10, -3 }, { 13381, 10, -4 }, { 15325, 10, -4 }, { -11566, 10, -4 }, { 8948, 10, -4 }, { 9081, 10, -4 }, { -5, 10, -2 }, { 11399, 10, -4 }, { 20224, 10, -4 }, { 821, 10, -4 }, { 18064, 10, -4 }, { 6213, 10, -4 }, { 6517, 10, -4 }, { 4276, 10, -4 }, { 2224, 10, -4 }, { 4009, 10, -4 }, { -5148, 10, -4 }, { -1875, 10, -4 }, { 7058, 10, -4 }, { 18093, 10, -4 }, { -19713, 10, -4 }, { -4347, 10, -4 }, { -27146, 10, -4 }, { -16464, 10, -4 }, { 1445, 10, -4 }, { -6256, 10, -4 }, { -6523, 10, -4 }, { -3189, 10, -4 }, { -7087, 10, -4 }, { -7433, 10, -4 }, { -20971, 10, -4 }, { -15412, 10, -4 }, { 23395, 10, -4 }, { 28857, 10, -4 }, { -2, 10, -3 }, { -9167, 10, -4 }, { 27571, 10, -4 }, { 20233, 10, -4 }, { -2791, 10, -4 }, { -2277, 10, -4 }, { -2865, 10, -4 }, { 21675, 10, -4 }, { 26539, 10, -4 }, { -24085, 10, -4 }, { -20597, 10, -4 }, { 4987, 10, -4 }, { -5359, 10, -4 }, { -3118, 10, -3 }, { -35477, 10, -4 }, { -14441, 10, -4 }, { -19354, 10, -4 }, { 4353, 10, -4 }, { -7257, 10, -4 }, { -14202, 10, -4 }, { -948, 10, -3 }, { -3734, 10, -4 }, { 20858, 10, -4 }, { 421, 10, -4 }, { -5861, 10, -4 }, { -29054, 10, -4 }, { -21364, 10, -4 }, { -22788, 10, -4 }, { -23971, 10, -4 }, { -6946, 10, -4 }, { -18667, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0454F75500000001" }, { 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 { 78163, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 66157, 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 { "10305334 12 17682359819583818762", "10556698 54 17609456520884933373", "10930396 42 18047997897970477970", "11045515 52 18123473782715910000", "11115154 58 17631999855439811921", "11297750 10 17825419472034061771", "11445158 3 17901147159002582427", "11477941 20 18124052130765203542", "11578080 2 18043256936083851997", "12160290 23 17192668938689092258", "12788726 201 17688033011614708650", "13149001 5 18335424569181254803", "13540713 4 18189057658822586931", "140371 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"5104073 3 8284188365266155070", "57527573 199 16386415800625061165" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 62012, 10, -2 }, { 1042, 10, -2 }, { 73, 10, -1 }, { 2, 10, 0 }, { 992, 10, -2 }, { 924, 10, -2 }, { 47, 10, -2 }, { -434, 10, -2 }, { 74, 10, -1 }, { -1423, 10, -2 }, { 302, 10, -2 }, { 129, 10, -2 }, { 55, 10, -2 }, { 21, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1339784, 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 { 3425, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 42, 35, 18, 11, 30, 13, 39, 31, 40, 49, 50, 51, 47, 46, 54, 33, 21, 41, 52, 36, 22, 53, 28, 8, 15, 19, 9, 29, 44, 25, 38, 10, 24, 2, 32, 26, 27, 23, 34, 48, 43, 3, 5, 16, 45, 7, 37, 6, 4, 12, 20, 14, 17 } } } } }, 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 { "30", "1 -0.57", "10 0.22", "11 0.3", "12 -0.16", "13 0.48", "14 -0.33", "16 0.57", "17 0.06", "18 -0.15", "19 0.57", "2 -0.68", "20 0.28", "25 -0.15", "26 0.06", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.57", "32 0.28", "4 -0.36", "41 0.27", "5 -0.51", "52 0.15", "55 0.15", "56 0.15", "57 0.4", "6 -0.66", "7 0.03", "8 0.16", "9 0.22" } }, { 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 { 92, 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 31 hydrophobe", "1 4 acceptor", "1 7 cation", "1 7 donor", "4 5 8 9 10 rings", "5 17 21 22 23 24 rings", "5 7 12 14 15 18 rings", "6 15 18 25 27 28 29 rings", "6 6 8 11 12 13 14 rings" } } }, count { heavy-atom 32, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }