PC-Compounds ::= { { id { id cid 69749405 }, 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 }, element { s, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 15, 17, 17, 17, 18, 18, 18 }, aid2 { 6, 13, 8, 16, 17, 16, 8, 9, 12, 7, 8, 19, 10, 11, 20, 13, 14, 21, 22, 23, 24, 25, 26, 16, 27, 28, 29, 15, 30, 31, 32, 33, 34, 18, 35, 36, 37, 38, 39 }, order { single, single, double, single, single, double, 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 } }, stereo { tetrahedral { center 6, above 1, top 7, bottom 8, below 19, 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 }, conformers { { x { { -27652, 10, -4 }, { -695, 10, -3 }, { 15961, 10, -4 }, { 34723, 10, -4 }, { 1447, 10, -4 }, { -22061, 10, -4 }, { -21555, 10, -4 }, { -8657, 10, -4 }, { -877, 10, -4 }, { -34975, 10, -4 }, { -17681, 10, -4 }, { 15071, 10, -4 }, { -13184, 10, -4 }, { 11018, 10, -4 }, { 15765, 10, -4 }, { 23094, 10, -4 }, { 22898, 10, -4 }, { 13617, 10, -4 }, { -29408, 10, -4 }, { -139, 10, -2 }, { -3699, 10, -3 }, { -35089, 10, -4 }, { -43277, 10, -4 }, { -18072, 10, -4 }, { -7507, 10, -4 }, { -24521, 10, -4 }, { 20643, 10, -4 }, { 14501, 10, -4 }, { -14378, 10, -4 }, { 19231, 10, -4 }, { 8334, 10, -4 }, { 8733, 10, -4 }, { 2544, 10, -3 }, { 16798, 10, -4 }, { 26094, 10, -4 }, { 31689, 10, -4 }, { 4962, 10, -4 }, { 9778, 10, -4 }, { 18787, 10, -4 } }, y { { -15246, 10, -4 }, { 3303, 10, -4 }, { 11124, 10, -4 }, { 5681, 10, -4 }, { -8584, 10, -4 }, { -14, 10, -4 }, { 11618, 10, -4 }, { -1913, 10, -4 }, { -16139, 10, -4 }, { 13239, 10, -4 }, { 24563, 10, -4 }, { -7909, 10, -4 }, { -19472, 10, -4 }, { -21091, 10, -4 }, { -3453, 10, -3 }, { 362, 10, -3 }, { 22264, 10, -4 }, { 29488, 10, -4 }, { 2157, 10, -4 }, { 9898, 10, -4 }, { 5168, 10, -4 }, { 2251, 10, -3 }, { 13789, 10, -4 }, { 33053, 10, -4 }, { 24168, 10, -4 }, { 26738, 10, -4 }, { -17135, 10, -4 }, { -6273, 10, -4 }, { -25576, 10, -4 }, { -13874, 10, -4 }, { -2214, 10, -3 }, { -42396, 10, -4 }, { -37018, 10, -4 }, { -35256, 10, -4 }, { 29081, 10, -4 }, { 18645, 10, -4 }, { 33507, 10, -4 }, { 22623, 10, -4 }, { 37754, 10, -4 } }, z { { 1359, 10, -4 }, { -24412, 10, -4 }, { 2827, 10, -4 }, { -9329, 10, -4 }, { -6213, 10, -4 }, { -6472, 10, -4 }, { 3384, 10, -4 }, { -13336, 10, -4 }, { 5372, 10, -4 }, { 10503, 10, -4 }, { -3747, 10, -4 }, { -11576, 10, -4 }, { 9625, 10, -4 }, { 13238, 10, -4 }, { 8169, 10, -4 }, { -6014, 10, -4 }, { 8545, 10, -4 }, { 18076, 10, -4 }, { -14331, 10, -4 }, { 11065, 10, -4 }, { 17609, 10, -4 }, { 16352, 10, -4 }, { 3373, 10, -4 }, { 3165, 10, -4 }, { -7745, 10, -4 }, { -12024, 10, -4 }, { -10187, 10, -4 }, { -22401, 10, -4 }, { 18522, 10, -4 }, { 13289, 10, -4 }, { 2384, 10, -3 }, { 1116, 10, -3 }, { 12657, 10, -4 }, { -2677, 10, -4 }, { 585, 10, -4 }, { 13993, 10, -4 }, { 12741, 10, -4 }, { 25694, 10, -4 }, { 2303, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "04284A9D00000001" }, { 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 { 409068, 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 { 25372, 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 { "13132413 78 17759234099026986162", "14817 1 17613997821375958846", "15775835 57 18338249162817841409", "15852999 172 17462245236312527367", "16945 1 18115039510475802647", "18981168 100 18265593464413595121", "20510252 161 18045793547900416598", "21041028 32 17764027965144065026", "21501502 16 18334859381233380347", "21524375 3 18342453785302670940", "23419403 2 15382987723730448606", "23558518 356 18269837682645414601", "2748010 2 18121220054308616207", "3286 77 18340205305704524774", "568465 68 17392758064458600075", "5939293 188 17770504127440138377", "598444 67 18195818589616731273", "7364860 26 18336547092774440491", "81228 2 17394444041086203474" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 35169, 10, -2 }, { 443, 10, -2 }, { 358, 10, -2 }, { 166, 10, -2 }, { 68, 10, -2 }, { 23, 10, -2 }, { -38, 10, -2 }, { -154, 10, -2 }, { 32, 10, -2 }, { -139, 10, -2 }, { 216, 10, -2 }, { -24, 10, -2 }, { -31, 10, -2 }, { 15, 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 { 688605, 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 { 2129, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 34, 38, 42, 13, 32, 36, 66, 76, 52, 70, 64, 9, 58, 8, 57, 49, 75, 31, 48, 3, 30, 39, 44, 27, 59, 40, 19, 68, 22, 11, 54, 29, 12, 47, 43, 67, 37, 5, 4, 6, 72, 73, 45, 21, 61, 14, 7, 24, 2, 60, 65, 51, 16, 28, 71, 17, 53, 25, 15, 18, 46, 41, 23, 69, 55, 50, 56, 74, 35, 26, 20, 63, 62, 10, 33 } } } } }, 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 { "14", "1 -0.33", "12 0.36", "13 -0.05", "14 0.14", "16 0.66", "17 0.28", "2 -0.57", "29 0.15", "3 -0.43", "4 -0.57", "5 -0.47", "6 0.29", "8 0.57", "9 -0.03" } }, { 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 { 66, 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 { "5", "1 15 hydrophobe", "1 2 acceptor", "1 4 acceptor", "3 7 10 11 hydrophobe", "6 1 5 6 8 9 13 rings" } } }, count { heavy-atom 18, 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 } } }