PC-Compounds ::= { { id { id cid 68790165 }, 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 }, element { f, f, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 29 }, aid2 { 26, 27, 8, 20, 9, 21, 10, 47, 11, 48, 14, 15, 46, 10, 12, 30, 11, 13, 31, 14, 32, 15, 33, 16, 34, 35, 17, 36, 37, 38, 39, 40, 41, 18, 42, 43, 19, 44, 45, 20, 22, 21, 23, 24, 25, 26, 49, 27, 50, 28, 51, 29, 52, 28, 29, 53, 54 }, order { 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, double, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 3, top 12, bottom 10, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 4, top 11, bottom 13, below 31, parity any, type tetrahedral }, tetrahedral { center 10, above 5, top 8, bottom 14, below 32, parity any, type tetrahedral }, tetrahedral { center 11, above 6, top 9, bottom 15, below 33, 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 }, conformers { { x { { -25202, 10, -4 }, { -51503, 10, -4 }, { 21964, 10, -4 }, { -3935, 10, -4 }, { 51874, 10, -4 }, { 16545, 10, -4 }, { 26605, 10, -4 }, { 31209, 10, -4 }, { -1108, 10, -4 }, { 41984, 10, -4 }, { 11121, 10, -4 }, { 242, 10, -2 }, { -13019, 10, -4 }, { 36624, 10, -4 }, { 21982, 10, -4 }, { 13925, 10, -4 }, { -24835, 10, -4 }, { 5881, 10, -4 }, { -26433, 10, -4 }, { 10342, 10, -4 }, { -16005, 10, -4 }, { -6134, 10, -4 }, { -38394, 10, -4 }, { 2686, 10, -4 }, { -17685, 10, -4 }, { -137, 10, -2 }, { -40004, 10, -4 }, { -9313, 10, -4 }, { -29671, 10, -4 }, { 35844, 10, -4 }, { 1106, 10, -4 }, { 46797, 10, -4 }, { 8333, 10, -4 }, { 18732, 10, -4 }, { 31238, 10, -4 }, { -10651, 10, -4 }, { -15814, 10, -4 }, { 32884, 10, -4 }, { 45163, 10, -4 }, { 30499, 10, -4 }, { 18344, 10, -4 }, { 19013, 10, -4 }, { 7371, 10, -4 }, { -33934, 10, -4 }, { -23196, 10, -4 }, { 18708, 10, -4 }, { 5559, 10, -3 }, { 19826, 10, -4 }, { -9697, 10, -4 }, { -4655, 10, -3 }, { 6038, 10, -4 }, { -9655, 10, -4 }, { -15236, 10, -4 }, { -30942, 10, -4 } }, y { { 37502, 10, -4 }, { 6875, 10, -4 }, { 9811, 10, -4 }, { -19933, 10, -4 }, { 8498, 10, -4 }, { -36758, 10, -4 }, { -15543, 10, -4 }, { 14278, 10, -4 }, { -25578, 10, -4 }, { 358, 10, -3 }, { -34534, 10, -4 }, { 16588, 10, -4 }, { -33533, 10, -4 }, { -9718, 10, -4 }, { -28372, 10, -4 }, { 27719, 10, -4 }, { -24117, 10, -4 }, { 2567, 10, -3 }, { -15154, 10, -4 }, { 17044, 10, -4 }, { -13499, 10, -4 }, { 32648, 10, -4 }, { -8112, 10, -4 }, { 15136, 10, -4 }, { -5236, 10, -4 }, { 30824, 10, -4 }, { 236, 10, -4 }, { 22042, 10, -4 }, { 164, 10, -3 }, { 23633, 10, -4 }, { -1738, 10, -3 }, { 1856, 10, -4 }, { -44258, 10, -4 }, { 7625, 10, -4 }, { 19234, 10, -4 }, { -3851, 10, -3 }, { -41297, 10, -4 }, { -864, 10, -3 }, { -16581, 10, -4 }, { -35291, 10, -4 }, { -27405, 10, -4 }, { 37413, 10, -4 }, { 27919, 10, -4 }, { -30004, 10, -4 }, { -1787, 10, -3 }, { -9164, 10, -4 }, { 16623, 10, -4 }, { -28244, 10, -4 }, { 39501, 10, -4 }, { -9135, 10, -4 }, { 8309, 10, -4 }, { -4045, 10, -4 }, { 20584, 10, -4 }, { 8115, 10, -4 } }, z { { -14046, 10, -4 }, { 13609, 10, -4 }, { -8351, 10, -4 }, { 7104, 10, -4 }, { 12021, 10, -4 }, { -17233, 10, -4 }, { -487, 10, -4 }, { 1686, 10, -4 }, { -5792, 10, -4 }, { 2985, 10, -4 }, { -4219, 10, -4 }, { 15062, 10, -4 }, { -11105, 10, -4 }, { 8336, 10, -4 }, { 4633, 10, -4 }, { 13447, 10, -4 }, { -13049, 10, -4 }, { 933, 10, -4 }, { -1106, 10, -4 }, { -9166, 10, -4 }, { 8103, 10, -4 }, { -868, 10, -4 }, { 79, 10, -3 }, { -20697, 10, -4 }, { 19244, 10, -4 }, { -12448, 10, -4 }, { 11855, 10, -4 }, { -22335, 10, -4 }, { 21094, 10, -4 }, { -1747, 10, -4 }, { -12773, 10, -4 }, { -6723, 10, -4 }, { 2, 10, -4 }, { 18229, 10, -4 }, { 23024, 10, -4 }, { -20573, 10, -4 }, { -3859, 10, -4 }, { 18586, 10, -4 }, { 9168, 10, -4 }, { 4823, 10, -4 }, { 14933, 10, -4 }, { 12793, 10, -4 }, { 22231, 10, -4 }, { -14683, 10, -4 }, { -21914, 10, -4 }, { -1267, 10, -4 }, { 8182, 10, -4 }, { -20602, 10, -4 }, { 6781, 10, -4 }, { -6323, 10, -4 }, { -28461, 10, -4 }, { 26473, 10, -4 }, { -31319, 10, -4 }, { 29719, 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 "0419A79500000001" }, { 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 { 699261, 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 { 60958, 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 { "10119406 146 15169400211472271391", "104564 63 18187357718950380864", "10675989 125 16969976551134507343", "10708813 3 18197776815430651570", "11007060 377 14870174439954042677", "11370993 70 17987234615388522794", "12156800 1 16228897613351806961", "12422481 6 18046085765281880057", "12553582 1 18188494712773657892", "12633257 1 18201159957122969032", "128993 33 16964956137516986829", "13149001 5 17542783105889869820", "13402501 40 18263642879177812569", "13965767 371 18413108359712366906", "14068700 675 17191213649007920934", "14840074 17 18188502388138600740", "15420108 30 18201721739072086855", "19930381 70 17116620057054228453", "20764821 26 18051688841723191022", "20905425 154 18190181195864036707", "23419403 2 17905619804215178821", "238 59 16388460716021207212", "25265897 201 17344380897029617783", "35225 105 17346589777129131017", "437795 51 17399799303096811685", "513532 50 17773898423034909271", "6992083 37 18193840576698599946" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 5538, 10, -1 }, { 696, 10, -2 }, { 518, 10, -2 }, { 197, 10, -2 }, { 85, 10, -2 }, { 68, 10, -2 }, { 16, 10, -2 }, { 3, 10, -2 }, { -361, 10, -2 }, { -5, 10, -2 }, { 255, 10, -2 }, { -89, 10, -2 }, { -76, 10, -2 }, { 12, 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 { 119364, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3047, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 14, 44, 20, 36, 5, 64, 52, 60, 38, 23, 42, 32, 30, 72, 3, 61, 66, 59, 41, 35, 43, 67, 9, 56, 71, 16, 10, 13, 8, 26, 12, 63, 57, 40, 2, 18, 58, 21, 46, 62, 65, 24, 27, 50, 54, 4, 49, 15, 28, 70, 22, 68, 31, 17, 53, 34, 51, 73, 7, 48, 25, 47, 45, 69, 19, 33, 37, 6, 55, 11, 39, 29 } } } } }, 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 { "36", "1 -0.19", "10 0.28", "11 0.28", "14 0.27", "15 0.27", "16 0.14", "17 0.14", "18 -0.14", "19 -0.14", "2 -0.19", "20 0.08", "21 0.08", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.19", "27 0.19", "28 -0.15", "29 -0.15", "3 -0.36", "4 -0.36", "46 0.36", "47 0.4", "48 0.4", "49 0.15", "5 -0.68", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.68", "7 -0.9", "8 0.28", "9 0.28" } }, { 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 { 76, 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 { "12", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 cation", "1 7 donor", "6 18 20 22 24 26 28 rings", "6 19 21 23 25 27 29 rings", "6 3 8 12 16 18 20 rings", "6 4 9 13 17 19 21 rings" } } }, count { heavy-atom 29, atom-chiral 4, atom-chiral-def 1, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }