PC-Compounds ::= { { id { id cid 60192375 }, 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, 66, 67, 68, 69 }, element { s, f, f, o, o, o, o, o, n, 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, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 6, 6, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 30, 30, 31, 31, 32, 32, 33, 34, 34, 35, 36, 36, 37, 37, 38, 38, 38, 39, 39, 40, 40 }, aid2 { 4, 5, 9, 25, 33, 41, 22, 58, 23, 29, 38, 14, 15, 17, 19, 23, 18, 21, 26, 23, 32, 57, 14, 15, 16, 17, 42, 43, 44, 45, 18, 20, 46, 47, 19, 22, 48, 21, 24, 27, 49, 50, 28, 51, 30, 31, 52, 53, 54, 29, 55, 29, 56, 34, 59, 33, 60, 36, 37, 35, 35, 61, 62, 39, 63, 40, 64, 65, 66, 67, 41, 68, 41, 69 }, order { double, double, 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, double, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 19, above 10, top 22, bottom 18, below 48, parity counterclockwise, 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, 66, 67, 68, 69 }, conformers { { x { { 23169, 10, -4 }, { 42342, 10, -4 }, { -75216, 10, -4 }, { 12502, 10, -4 }, { 36828, 10, -4 }, { -32335, 10, -4 }, { -30769, 10, -4 }, { 51061, 10, -4 }, { 1884, 10, -3 }, { -17104, 10, -4 }, { 5601, 10, -4 }, { -38307, 10, -4 }, { 6053, 10, -4 }, { 17291, 10, -4 }, { 6097, 10, -4 }, { 9862, 10, -4 }, { -67, 10, -2 }, { -25, 10, -4 }, { -14439, 10, -4 }, { 21963, 10, -4 }, { 18974, 10, -4 }, { -18301, 10, -4 }, { -28982, 10, -4 }, { 35166, 10, -4 }, { 23085, 10, -4 }, { -141, 10, -3 }, { 28516, 10, -4 }, { 44796, 10, -4 }, { 41505, 10, -4 }, { 13159, 10, -4 }, { 32944, 10, -4 }, { -47741, 10, -4 }, { 32876, 10, -4 }, { 13091, 10, -4 }, { 22949, 10, -4 }, { -56393, 10, -4 }, { -48372, 10, -4 }, { 47064, 10, -4 }, { -65676, 10, -4 }, { -57656, 10, -4 }, { -66308, 10, -4 }, { 26478, 10, -4 }, { 14146, 10, -4 }, { -22, 10, -2 }, { 7255, 10, -4 }, { -1009, 10, -3 }, { -4926, 10, -4 }, { -20297, 10, -4 }, { -13782, 10, -4 }, { -15441, 10, -4 }, { 38022, 10, -4 }, { 206, 10, -3 }, { -12153, 10, -4 }, { 776, 10, -4 }, { 25438, 10, -4 }, { 54944, 10, -4 }, { -38363, 10, -4 }, { -34614, 10, -4 }, { 5348, 10, -4 }, { 40722, 10, -4 }, { 5358, 10, -4 }, { 22898, 10, -4 }, { -56002, 10, -4 }, { -41754, 10, -4 }, { 55891, 10, -4 }, { 43858, 10, -4 }, { 39514, 10, -4 }, { -72413, 10, -4 }, { -58118, 10, -4 } }, y { { 31199, 10, -4 }, { 37546, 10, -4 }, { 17998, 10, -4 }, { 37353, 10, -4 }, { 31425, 10, -4 }, { -36637, 10, -4 }, { 7956, 10, -4 }, { -39773, 10, -4 }, { 15184, 10, -4 }, { -10251, 10, -4 }, { -33632, 10, -4 }, { -8366, 10, -4 }, { -2406, 10, -4 }, { 3875, 10, -4 }, { 10886, 10, -4 }, { -14812, 10, -4 }, { -5124, 10, -4 }, { -23868, 10, -4 }, { -23371, 10, -4 }, { -18965, 10, -4 }, { -30915, 10, -4 }, { -34966, 10, -4 }, { -2662, 10, -4 }, { -14063, 10, -4 }, { 3849, 10, -3 }, { -44869, 10, -4 }, { -38127, 10, -4 }, { -21185, 10, -4 }, { -33045, 10, -4 }, { 47663, 10, -4 }, { 35073, 10, -4 }, { -163, 10, -3 }, { 40828, 10, -4 }, { 53417, 10, -4 }, { 5, 10, 0 }, { -8933, 10, -4 }, { 12305, 10, -4 }, { -5186, 10, -3 }, { -2304, 10, -4 }, { 18935, 10, -4 }, { 11631, 10, -4 }, { -1894, 10, -4 }, { 754, 10, -3 }, { 1769, 10, -3 }, { 10112, 10, -4 }, { 3933, 10, -4 }, { -12716, 10, -4 }, { -23763, 10, -4 }, { -44454, 10, -4 }, { -33108, 10, -4 }, { -4792, 10, -4 }, { -46264, 10, -4 }, { -43004, 10, -4 }, { -5374, 10, -3 }, { -47302, 10, -4 }, { -17315, 10, -4 }, { -18474, 10, -4 }, { -43988, 10, -4 }, { 50483, 10, -4 }, { 27919, 10, -4 }, { 60553, 10, -4 }, { 54476, 10, -4 }, { -19794, 10, -4 }, { 18521, 10, -4 }, { -5588, 10, -3 }, { -59417, 10, -4 }, { -50022, 10, -4 }, { -7985, 10, -4 }, { 29786, 10, -4 } }, z { { -19071, 10, -4 }, { 27877, 10, -4 }, { 26808, 10, -4 }, { -26727, 10, -4 }, { -2394, 10, -3 }, { -17323, 10, -4 }, { -19804, 10, -4 }, { 19737, 10, -4 }, { -152, 10, -2 }, { -15393, 10, -4 }, { 2889, 10, -4 }, { -5111, 10, -4 }, { -16449, 10, -4 }, { -24993, 10, -4 }, { -8477, 10, -4 }, { -7887, 10, -4 }, { -24578, 10, -4 }, { -4844, 10, -4 }, { -8745, 10, -4 }, { -1799, 10, -4 }, { 4897, 10, -4 }, { -17908, 10, -4 }, { -13786, 10, -4 }, { -1017, 10, -4 }, { -2976, 10, -4 }, { 8758, 10, -4 }, { 1218, 10, -3 }, { 6234, 10, -4 }, { 12721, 10, -4 }, { 472, 10, -4 }, { 628, 10, -3 }, { 3043, 10, -4 }, { 18986, 10, -4 }, { 13179, 10, -4 }, { 22436, 10, -4 }, { 1119, 10, -3 }, { 2922, 10, -4 }, { 26162, 10, -4 }, { 19215, 10, -4 }, { 10946, 10, -4 }, { 19093, 10, -4 }, { -26292, 10, -4 }, { -34837, 10, -4 }, { -10686, 10, -4 }, { 2376, 10, -4 }, { -29712, 10, -4 }, { -32285, 10, -4 }, { 491, 10, -4 }, { -14909, 10, -4 }, { -28314, 10, -4 }, { -5891, 10, -4 }, { 19031, 10, -4 }, { 9071, 10, -4 }, { 2763, 10, -4 }, { 17027, 10, -4 }, { 6775, 10, -4 }, { -4172, 10, -4 }, { -23266, 10, -4 }, { -6525, 10, -4 }, { 3754, 10, -4 }, { 15871, 10, -4 }, { 3233, 10, -3 }, { 11379, 10, -4 }, { -2981, 10, -4 }, { 31245, 10, -4 }, { 1891, 10, -3 }, { 33882, 10, -4 }, { 25562, 10, -4 }, { 10907, 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 "0396767700000001" }, { 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 { 1082611, 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 { 71251, 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 { "10439779 11 18197789799755221097", "11028528 32 18052250992675499797", "11070050 100 18264499562039864549", "11331351 85 18124317095160225062", "11763715 3 16479888908922900311", "12788726 201 18121213187453118878", "13008946 282 18413108351877209305", "14705955 166 16099604791137436467", "14739800 52 18057603372662006789", "14849402 71 18188508933267632141", "14955137 171 18263653861357051863", "15347590 135 17823126836362169426", "15475509 84 18121500150685669132", "16096371 109 18263359360371922345", "16989378 47 11097843069407514753", "21591340 35 18269564990602647592", "21796203 349 18116729425462121299", "3552219 110 18117850898111860350", "376196 1 17628934600660784900", "44802255 64 12965118464540171242", "4616759 239 17105062038495534194", "508180 173 18125471758741850780", "6703917 75 17465973830692934684", "79837 15 17470999754568066674", "9981440 41 17396678244166000530" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 78379, 10, -2 }, { 1256, 10, -2 }, { 898, 10, -2 }, { 294, 10, -2 }, { 2517, 10, -2 }, { 498, 10, -2 }, { 4, 10, -2 }, { -68, 10, -2 }, { -1186, 10, -2 }, { -1451, 10, -2 }, { -503, 10, -2 }, { -55, 10, -2 }, { 121, 10, -2 }, { -406, 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 { 1709964, 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 { 4339, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 80, 44, 32, 35, 118, 64, 116, 73, 122, 108, 110, 103, 33, 72, 84, 85, 115, 101, 39, 88, 86, 71, 63, 34, 106, 60, 53, 125, 69, 107, 58, 117, 87, 61, 98, 79, 93, 74, 120, 82, 6, 27, 123, 94, 45, 17, 12, 24, 56, 3, 37, 50, 20, 124, 65, 55, 14, 89, 38, 111, 48, 51, 70, 4, 49, 22, 96, 76, 104, 59, 99, 23, 47, 67, 13, 57, 114, 36, 30, 90, 19, 5, 113, 105, 11, 8, 52, 109, 91, 2, 29, 121, 81, 66, 68, 54, 62, 31, 41, 126, 92, 21, 102, 75, 46, 43, 100, 78, 97, 9, 112, 83, 95, 77, 7, 119, 25, 16, 40, 10, 26, 42, 28, 15, 18 } } } } }, 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 { "53", "1 1.45", "10 -0.66", "11 0.05", "12 -0.55", "13 0.16", "14 0.31", "15 0.31", "16 -0.16", "17 0.3", "18 -0.33", "19 0.48", "2 -0.19", "21 -0.15", "22 0.28", "23 0.69", "24 -0.15", "25 -0.01", "26 0.26", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.19", "30 -0.15", "31 -0.15", "32 0.12", "33 0.19", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "38 0.28", "39 -0.15", "4 -0.65", "40 -0.15", "41 0.19", "5 -0.65", "51 0.15", "55 0.15", "56 0.15", "57 0.37", "58 0.4", "59 0.15", "6 -0.68", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "68 0.15", "69 0.15", "7 -0.57", "8 -0.36", "9 -0.75" } }, { 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 { 82, 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 { "14", "1 11 cation", "1 12 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 8 acceptor", "4 9 13 14 15 rings", "5 11 16 18 20 21 rings", "6 10 13 16 17 18 19 rings", "6 20 21 24 27 28 29 rings", "6 25 30 31 33 34 35 rings", "6 32 36 37 39 40 41 rings" } } }, count { heavy-atom 41, 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 } } }