PC-Compounds ::= { { id { id cid 56951843 }, 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 }, element { s, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 6, value -1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 6, 7, 8, 8, 9, 9, 9, 10, 11, 11, 12, 13, 13, 13, 14, 14, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 3, 4, 8, 17, 15, 16, 10, 10, 11, 33, 12, 21, 34, 20, 12, 15, 16, 14, 15, 18, 16, 19, 20, 24, 22, 35, 23, 36, 25, 28, 29, 23, 38, 39, 26, 37, 27, 40, 27, 41, 42, 30, 43, 31, 44, 32, 45, 32, 46, 47 }, order { double, double, single, single, double, double, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, double, double, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single } }, 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 }, conformers { { x { { -8581, 10, -4 }, { 17627, 10, -4 }, { -2061, 10, -4 }, { -9176, 10, -4 }, { 31823, 10, -4 }, { -32444, 10, -4 }, { -26377, 10, -4 }, { -2524, 10, -4 }, { 5289, 10, -4 }, { -30918, 10, -4 }, { 11119, 10, -4 }, { 14076, 10, -4 }, { 35189, 10, -4 }, { 38782, 10, -4 }, { 21007, 10, -4 }, { 28499, 10, -4 }, { -25208, 10, -4 }, { 45061, 10, -4 }, { 52312, 10, -4 }, { -34459, 10, -4 }, { -403, 10, -3 }, { 58518, 10, -4 }, { 62137, 10, -4 }, { -28982, 10, -4 }, { -47486, 10, -4 }, { -42009, 10, -4 }, { -51261, 10, -4 }, { -15883, 10, -4 }, { -1471, 10, -4 }, { -25179, 10, -4 }, { -10766, 10, -4 }, { -2262, 10, -3 }, { -8791, 10, -4 }, { 7314, 10, -4 }, { 42475, 10, -4 }, { 55413, 10, -4 }, { -22026, 10, -4 }, { 66181, 10, -4 }, { 72621, 10, -4 }, { -54812, 10, -4 }, { -44949, 10, -4 }, { -61402, 10, -4 }, { -17993, 10, -4 }, { 7723, 10, -4 }, { -34414, 10, -4 }, { -8769, 10, -4 }, { -29857, 10, -4 } }, y { { 19444, 10, -4 }, { 22952, 10, -4 }, { 21507, 10, -4 }, { 30202, 10, -4 }, { -2281, 10, -3 }, { 26016, 10, -4 }, { 4983, 10, -4 }, { 5471, 10, -4 }, { -18626, 10, -4 }, { 14613, 10, -4 }, { 2505, 10, -4 }, { -9093, 10, -4 }, { 9356, 10, -4 }, { -261, 10, -3 }, { 12512, 10, -4 }, { -12316, 10, -4 }, { 14397, 10, -4 }, { 18436, 10, -4 }, { -5491, 10, -4 }, { 12529, 10, -4 }, { -25869, 10, -4 }, { 15516, 10, -4 }, { 3574, 10, -4 }, { 12276, 10, -4 }, { 8539, 10, -4 }, { 8284, 10, -4 }, { 6416, 10, -4 }, { -30219, 10, -4 }, { -28747, 10, -4 }, { -37447, 10, -4 }, { -35975, 10, -4 }, { -40325, 10, -4 }, { -2644, 10, -4 }, { -22592, 10, -4 }, { 27811, 10, -4 }, { -14729, 10, -4 }, { 13601, 10, -4 }, { 22557, 10, -4 }, { 1315, 10, -4 }, { 7037, 10, -4 }, { 6619, 10, -4 }, { 3304, 10, -4 }, { -28012, 10, -4 }, { -25557, 10, -4 }, { -40824, 10, -4 }, { -38231, 10, -4 }, { -45952, 10, -4 } }, z { { 4354, 10, -4 }, { -10649, 10, -4 }, { 1715, 10, -3 }, { -5362, 10, -4 }, { 13106, 10, -4 }, { -21209, 10, -4 }, { -2285, 10, -3 }, { -2951, 10, -4 }, { 9628, 10, -4 }, { -16234, 10, -4 }, { -725, 10, -4 }, { 5295, 10, -4 }, { -2836, 10, -4 }, { 337, 10, -3 }, { -5209, 10, -4 }, { 7675, 10, -4 }, { 7655, 10, -4 }, { -6847, 10, -4 }, { 557, 10, -3 }, { -2615, 10, -4 }, { 2132, 10, -4 }, { -4632, 10, -4 }, { 1565, 10, -4 }, { 20914, 10, -4 }, { 375, 10, -4 }, { 23905, 10, -4 }, { 13635, 10, -4 }, { 806, 10, -3 }, { -11274, 10, -4 }, { 582, 10, -4 }, { -18752, 10, -4 }, { -12824, 10, -4 }, { -2682, 10, -4 }, { 18755, 10, -4 }, { -11697, 10, -4 }, { 10381, 10, -4 }, { 29145, 10, -4 }, { -7741, 10, -4 }, { 3283, 10, -4 }, { -7519, 10, -4 }, { 34227, 10, -4 }, { 15963, 10, -4 }, { 18493, 10, -4 }, { -16114, 10, -4 }, { 5195, 10, -4 }, { -29187, 10, -4 }, { -18648, 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 "0365042300000001" }, { 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 { 1090842, 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 { 71178, 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 18129956559746493998", "10675989 125 17034989024122536061", "1100329 8 18339087106574096488", "11115154 58 17482249914784664135", "11578080 2 17701812405124839600", "12156800 1 17835843963504504215", "12293681 4 17631748135426764072", "12422481 6 18050043070838964411", "12597179 24 17845948359241438446", "13140716 1 18265901435460630504", "13583140 156 17240760653505867056", "13911987 19 18339918230164605549", "140371 6 17324928552544522536", "14068700 675 17844523521484978823", "144659 39 18410863169927085990", "14840074 17 18335992994758892865", "15297060 5 17846226544120362483", "17138139 8 17770177762039678839", "17492 54 18264187219739605967", "20587220 17 12979170030249839079", "21033648 144 18342167925792754628", "21033648 29 18335968801572715720", "21133410 90 17273706558135364291", "21236236 1 18339927137799981842", "23419403 2 14275150370691682559", "25147074 1 18188488090756584936", "469060 322 17459465731273840159", "5080951 261 18199166538700017636", "5171179 24 17627507473628611304", "59755656 520 18342748411827782028", "6287921 2 17770511828690747259", "6438718 38 18271813483185993838", "6669772 16 18339651036244518918", "7237137 82 18267309927035362484", "7471813 234 17838332235579949774" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 61224, 10, -2 }, { 1079, 10, -2 }, { 451, 10, -2 }, { 18, 10, -1 }, { 11, 10, 0 }, { 486, 10, -2 }, { 2, 10, -1 }, { -511, 10, -2 }, { -155, 10, -2 }, { -391, 10, -2 }, { 14, 10, -1 }, { -213, 10, -2 }, { -35, 10, -2 }, { -143, 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 { 1345882, 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 { 3284, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 16, 75, 48, 25, 91, 68, 85, 90, 76, 94, 21, 59, 41, 33, 40, 82, 73, 57, 70, 77, 13, 43, 80, 84, 31, 53, 87, 54, 12, 97, 42, 58, 19, 14, 62, 52, 50, 63, 45, 26, 51, 95, 39, 7, 35, 34, 74, 88, 49, 18, 11, 55, 37, 98, 64, 78, 81, 8, 27, 66, 15, 71, 47, 2, 83, 20, 44, 92, 38, 65, 3, 79, 24, 69, 28, 29, 5, 17, 4, 96, 23, 56, 10, 6, 72, 93, 89, 9, 46, 32, 67, 60, 22, 86, 36, 30, 61 } } } } }, 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 { "47", "1 1.45", "10 0.91", "11 0.21", "12 0.11", "13 0.09", "14 0.09", "15 0.47", "16 0.47", "17 -0.01", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.13", "21 0.1", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.65", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.42", "34 0.4", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.65", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.57", "6 -0.52", "7 -0.52", "8 -0.75", "9 -0.6" } }, { 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 { 6, 10, 0 } }, { 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 { "14", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 6 anion", "1 7 acceptor", "1 8 donor", "1 9 cation", "1 9 donor", "6 11 12 13 14 15 16 rings", "6 13 14 18 19 22 23 rings", "6 17 20 24 25 26 27 rings", "6 21 28 29 30 31 32 rings" } } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 22 } } }