PC-Compounds ::= { { id { id cid 53383335 }, 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 }, element { f, f, f, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 31, 31, 32, 34, 34, 35, 35, 36 }, aid2 { 33, 33, 33, 17, 20, 30, 36, 10, 17, 48, 16, 19, 20, 23, 24, 11, 12, 37, 13, 38, 39, 14, 40, 41, 15, 42, 43, 15, 44, 45, 46, 47, 17, 18, 49, 21, 22, 23, 25, 24, 26, 50, 27, 51, 29, 30, 31, 52, 28, 53, 28, 54, 33, 32, 55, 34, 32, 56, 57, 35, 58, 36, 59, 60 }, order { single, single, single, double, 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, double, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 16, above 8, top 17, bottom 18, below 49, 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, 55, 56, 57, 58, 59, 60 }, conformers { { x { { 1709, 10, -3 }, { 32854, 10, -4 }, { 32329, 10, -4 }, { -13779, 10, -4 }, { 17253, 10, -4 }, { 39124, 10, -4 }, { -29588, 10, -4 }, { 25, 10, -4 }, { 15726, 10, -4 }, { -39948, 10, -4 }, { -48863, 10, -4 }, { -48228, 10, -4 }, { -57972, 10, -4 }, { -57339, 10, -4 }, { -66189, 10, -4 }, { -8116, 10, -4 }, { -17273, 10, -4 }, { 37, 10, -3 }, { -5006, 10, -4 }, { 12461, 10, -4 }, { 9599, 10, -4 }, { -1028, 10, -4 }, { 2957, 10, -4 }, { 20502, 10, -4 }, { -1764, 10, -3 }, { 1743, 10, -3 }, { 6804, 10, -4 }, { 16033, 10, -4 }, { -1789, 10, -4 }, { 34242, 10, -4 }, { -22264, 10, -4 }, { -14344, 10, -4 }, { 24384, 10, -4 }, { 43569, 10, -4 }, { 54909, 10, -4 }, { 51705, 10, -4 }, { -34947, 10, -4 }, { -42761, 10, -4 }, { -55113, 10, -4 }, { -54431, 10, -4 }, { -41635, 10, -4 }, { -64694, 10, -4 }, { -51931, 10, -4 }, { -51332, 10, -4 }, { -63642, 10, -4 }, { -73327, 10, -4 }, { -72074, 10, -4 }, { -31642, 10, -4 }, { -14043, 10, -4 }, { 10742, 10, -4 }, { -8002, 10, -4 }, { -24409, 10, -4 }, { 24543, 10, -4 }, { 5652, 10, -4 }, { 435, 10, -3 }, { -3208, 10, -3 }, { -17918, 10, -4 }, { 4241, 10, -3 }, { 6425, 10, -3 }, { 5699, 10, -3 } }, y { { -6018, 10, -3 }, { -48652, 10, -4 }, { -50591, 10, -4 }, { 3334, 10, -4 }, { 1224, 10, -4 }, { 123, 10, -2 }, { -6693, 10, -4 }, { 11257, 10, -4 }, { 34688, 10, -4 }, { -8409, 10, -4 }, { 4024, 10, -4 }, { -20997, 10, -4 }, { 5555, 10, -4 }, { -19425, 10, -4 }, { -7051, 10, -4 }, { -832, 10, -4 }, { -919, 10, -4 }, { -13312, 10, -4 }, { 23366, 10, -4 }, { 10872, 10, -4 }, { -14872, 10, -4 }, { -23278, 10, -4 }, { 3484, 10, -3 }, { 23701, 10, -4 }, { 24228, 10, -4 }, { -26392, 10, -4 }, { -34799, 10, -4 }, { -36356, 10, -4 }, { 46977, 10, -4 }, { 23858, 10, -4 }, { 36362, 10, -4 }, { 47749, 10, -4 }, { -48689, 10, -4 }, { 33921, 10, -4 }, { 28178, 10, -4 }, { 15012, 10, -4 }, { -9691, 10, -4 }, { 13067, 10, -4 }, { 3294, 10, -4 }, { -23204, 10, -4 }, { -29634, 10, -4 }, { 14079, 10, -4 }, { 7815, 10, -4 }, { -18805, 10, -4 }, { -28336, 10, -4 }, { -8434, 10, -4 }, { -5859, 10, -4 }, { -9479, 10, -4 }, { -1058, 10, -4 }, { -7234, 10, -4 }, { -22631, 10, -4 }, { 15794, 10, -4 }, { -2742, 10, -3 }, { -42513, 10, -4 }, { 55937, 10, -4 }, { 36912, 10, -4 }, { 57203, 10, -4 }, { 44139, 10, -4 }, { 33025, 10, -4 }, { 672, 10, -3 } }, z { { 8095, 10, -4 }, { 17655, 10, -4 }, { -3995, 10, -4 }, { -19069, 10, -4 }, { -8489, 10, -4 }, { -13086, 10, -4 }, { -5319, 10, -4 }, { 3606, 10, -4 }, { 2569, 10, -4 }, { -15261, 10, -4 }, { -16133, 10, -4 }, { -1247, 10, -3 }, { -3952, 10, -4 }, { -296, 10, -4 }, { -1446, 10, -4 }, { 4106, 10, -4 }, { -8077, 10, -4 }, { 4837, 10, -4 }, { 9104, 10, -4 }, { -2649, 10, -4 }, { 15181, 10, -4 }, { -4822, 10, -4 }, { 8264, 10, -4 }, { -2337, 10, -4 }, { 15172, 10, -4 }, { 15864, 10, -4 }, { -4141, 10, -4 }, { 6202, 10, -4 }, { 13441, 10, -4 }, { -7865, 10, -4 }, { 20298, 10, -4 }, { 19424, 10, -4 }, { 6951, 10, -4 }, { -8846, 10, -4 }, { -15068, 10, -4 }, { -17446, 10, -4 }, { -24942, 10, -4 }, { -1725, 10, -3 }, { -25126, 10, -4 }, { -21251, 10, -4 }, { -10982, 10, -4 }, { -5455, 10, -4 }, { 492, 10, -3 }, { 8854, 10, -4 }, { 704, 10, -4 }, { -966, 10, -3 }, { 7721, 10, -4 }, { 4227, 10, -4 }, { 13309, 10, -4 }, { 22829, 10, -4 }, { -13102, 10, -4 }, { 1597, 10, -3 }, { 24011, 10, -4 }, { -1171, 10, -3 }, { 12847, 10, -4 }, { 24916, 10, -4 }, { 23392, 10, -4 }, { -5519, 10, -4 }, { -17514, 10, -4 }, { -21917, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "032E90A700000001" }, { 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 { 841638, 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 { 50798, 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 { "10074138 170 17114076895508067491", "10165383 225 18115866481096804333", "10190108 129 18265912422493369729", "10653451 467 17543933637498628299", "10675989 125 18411984693420750028", "10940486 97 17620758284409227210", "11115154 58 17048455975894357717", "11135609 187 18335423525409269308", "11421498 54 18412265051700584889", "11488393 25 18187350013721224439", "11578080 2 16301232275413611861", "11763715 3 17468485815663311846", "12160290 23 16598687932258587363", "12202916 173 17986678267517481316", "12293681 160 18269560601177687192", "12440605 4 18124899887661743696", "12440610 7 17609175222598058287", "12788726 201 18272379715006262056", "12977781 61 16008754610286668585", "133893 2 17823142220338306432", "13911987 19 18191599737694351092", "14028597 1 18342178868641034872", "140371 6 17980752741377926351", "14114211 68 18188223081972623533", "14955137 171 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-368, 10, -2 }, { -779, 10, -2 }, { -697, 10, -2 }, { 604, 10, -2 }, { -35, 10, -2 }, { -7, 10, -1 }, { -272, 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 { 1512188, 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 { 3668, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 11, 36, 16, 34, 33, 46, 56, 47, 5, 57, 10, 25, 9, 29, 14, 42, 39, 31, 41, 49, 18, 55, 23, 53, 32, 40, 17, 44, 35, 59, 38, 48, 2, 54, 26, 13, 37, 58, 27, 43, 30, 52, 21, 19, 51, 45, 3, 8, 28, 24, 20, 4, 6, 22, 50, 15, 12, 7, 60 } } } } }, 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 { "43", "1 -0.34", "10 0.3", "16 0.5", "17 0.57", "18 -0.14", "19 0.12", "2 -0.34", "20 0.63", "21 -0.15", "22 -0.15", "23 0.18", "24 0.53", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.14", "29 -0.15", "3 -0.34", "30 0.05", "31 -0.15", "32 -0.15", "33 1.16", "34 -0.15", "35 -0.15", "36 -0.01", "4 -0.57", "48 0.37", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.28", "60 0.15", "7 -0.73", "8 -0.48", "9 -0.63" } }, { 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 { "10", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 9 acceptor", "5 6 30 34 35 36 rings", "6 10 11 12 13 14 15 rings", "6 18 21 22 26 27 28 rings", "6 19 23 25 29 31 32 rings", "6 8 9 19 20 23 24 rings" } } }, count { heavy-atom 36, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }