PC-Compounds ::= { { id { id cid 51575722 }, 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 }, element { o, n, n, n, 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 }, charge { { aid 2, value 1 } } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 10, 10, 10, 12, 12, 13, 13, 13, 14, 14, 14, 16, 16, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 11, 9, 15, 35, 4, 15, 36, 17, 37, 6, 7, 13, 14, 9, 24, 25, 11, 26, 27, 9, 10, 11, 12, 16, 28, 15, 17, 29, 30, 31, 32, 33, 34, 19, 20, 18, 38, 39, 40, 21, 41, 22, 42, 23, 43, 23, 44, 45 }, order { double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 10, above 8, top 12, bottom 16, below 28, 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 }, conformers { { x { { 13106, 10, -4 }, { 6021, 10, -4 }, { -16038, 10, -4 }, { -28676, 10, -4 }, { 36163, 10, -4 }, { 28491, 10, -4 }, { 32503, 10, -4 }, { 8367, 10, -4 }, { 13784, 10, -4 }, { -6642, 10, -4 }, { 17553, 10, -4 }, { -14197, 10, -4 }, { 32845, 10, -4 }, { 51288, 10, -4 }, { -6961, 10, -4 }, { -12061, 10, -4 }, { -27081, 10, -4 }, { -38435, 10, -4 }, { -16822, 10, -4 }, { -12254, 10, -4 }, { -21777, 10, -4 }, { -17208, 10, -4 }, { -2197, 10, -3 }, { 32684, 10, -4 }, { 29857, 10, -4 }, { 36882, 10, -4 }, { 36443, 10, -4 }, { -8214, 10, -4 }, { 22207, 10, -4 }, { 35539, 10, -4 }, { 38412, 10, -4 }, { 54221, 10, -4 }, { 54254, 10, -4 }, { 57072, 10, -4 }, { 10453, 10, -4 }, { -1411, 10, -3 }, { -37212, 10, -4 }, { -42812, 10, -4 }, { -35317, 10, -4 }, { -46221, 10, -4 }, { -16601, 10, -4 }, { -9157, 10, -4 }, { -25438, 10, -4 }, { -17481, 10, -4 }, { -25844, 10, -4 } }, y { { 17059, 10, -4 }, { -22833, 10, -4 }, { -32877, 10, -4 }, { -28806, 10, -4 }, { -446, 10, -4 }, { -13779, 10, -4 }, { 6674, 10, -4 }, { -2196, 10, -4 }, { -12451, 10, -4 }, { -585, 10, -4 }, { 8021, 10, -4 }, { -12783, 10, -4 }, { 8493, 10, -4 }, { -3299, 10, -4 }, { -23584, 10, -4 }, { 11921, 10, -4 }, { -16717, 10, -4 }, { -10006, 10, -4 }, { 11186, 10, -4 }, { 24087, 10, -4 }, { 22617, 10, -4 }, { 35519, 10, -4 }, { 34784, 10, -4 }, { -20989, 10, -4 }, { -18141, 10, -4 }, { 16731, 10, -4 }, { 12, 10, -2 }, { 378, 10, -4 }, { 11007, 10, -4 }, { 3512, 10, -4 }, { 17924, 10, -4 }, { -85, 10, -2 }, { -9588, 10, -4 }, { 5991, 10, -4 }, { -30354, 10, -4 }, { -41389, 10, -4 }, { -34128, 10, -4 }, { -16598, 10, -4 }, { -801, 10, -4 }, { -7426, 10, -4 }, { 1953, 10, -4 }, { 24833, 10, -4 }, { 2206, 10, -3 }, { 44966, 10, -4 }, { 43682, 10, -4 } }, z { { -18893, 10, -4 }, { 6088, 10, -4 }, { 6876, 10, -4 }, { 1294, 10, -4 }, { 3343, 10, -4 }, { 4076, 10, -4 }, { -9742, 10, -4 }, { -5781, 10, -4 }, { 113, 10, -3 }, { -8178, 10, -4 }, { -1181, 10, -3 }, { -39, 10, -2 }, { 15475, 10, -4 }, { 3521, 10, -4 }, { 3772, 10, -4 }, { -1313, 10, -4 }, { -5131, 10, -4 }, { -11898, 10, -4 }, { 11777, 10, -4 }, { -8131, 10, -4 }, { 1805, 10, -3 }, { -186, 10, -3 }, { 11231, 10, -4 }, { -3067, 10, -4 }, { 14061, 10, -4 }, { -9888, 10, -4 }, { -18397, 10, -4 }, { -19016, 10, -4 }, { 16044, 10, -4 }, { 24859, 10, -4 }, { 15029, 10, -4 }, { 12709, 10, -4 }, { -4949, 10, -4 }, { 2934, 10, -4 }, { 1127, 10, -3 }, { 11986, 10, -4 }, { 1987, 10, -4 }, { -19463, 10, -4 }, { -16925, 10, -4 }, { -4651, 10, -4 }, { 17493, 10, -4 }, { -18504, 10, -4 }, { 2826, 10, -3 }, { -7212, 10, -4 }, { 16107, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0312FBAA00000001" }, { 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 { 766024, 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 { 52169, 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 { "10064457 181 18124321510607755128", "10165383 225 17908448877846248320", "10366900 7 18201995577638909234", "1100329 8 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"21731228 192 18123479279978494016", "22112679 90 18195549174987230949", "22182937 141 18130223757602760896", "23402539 116 18271516597982624591", "23419403 2 16174192876942885766", "23557571 272 18272930548334091534", "23558518 356 18267308642455421767", "23559900 14 18265326391058287844", "238 59 16674124896490225293", "2748010 2 17467078448920416884", "283562 15 18411409622589623283", "3178227 256 18337120077106023403", "3380486 145 15240877263606797805", "350125 39 18195532484697118835", "35225 105 18055385519842750480", "394222 165 16447278528536636012", "427121 178 17842019705189535713", "4340502 62 17984711009160977353", "6438718 38 18060149721243096759", "6992083 37 18114185194494450972", "7226269 152 18412255156069229869", "81228 2 18342471351950974509", "9981440 41 17055506160309557794" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 45252, 10, -2 }, { 641, 10, -2 }, { 401, 10, -2 }, { 141, 10, -2 }, { 649, 10, -2 }, { 33, 10, -2 }, { 3, 10, -2 }, { 19, 10, -2 }, { 62, 10, -2 }, { -481, 10, -2 }, { 87, 10, -2 }, { -9, 10, -2 }, { 76, 10, -2 }, { -99, 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 { 995853, 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 { 2436, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.04.04" }, value ivec { 1, 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 { "28", "1 -0.57", "10 0.42", "11 0.49", "12 -0.17", "15 0.74", "16 -0.14", "17 -0.04", "18 0.14", "19 -0.15", "2 -0.65", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "3 -0.52", "35 0.45", "36 0.45", "37 0.4", "4 -0.29", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "6 0.14", "7 0.06", "8 -0.12", "9 0.2" } }, { 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 { 22, 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 { "10", "1 1 acceptor", "1 2 donor", "1 3 donor", "1 4 donor", "3 2 3 15 cation", "3 5 13 14 hydrophobe", "5 3 4 12 15 17 rings", "6 16 19 20 21 22 23 rings", "6 2 8 9 10 12 15 rings", "6 5 6 7 8 9 11 rings" } } }, count { heavy-atom 23, 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 40 } } }