PC-Compounds ::= { { id { id cid 70737510 }, 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 }, element { cl, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 13, 13, 13, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 15, 11, 14, 7, 9, 10, 8, 11, 12, 14, 31, 32, 8, 20, 21, 22, 23, 11, 24, 25, 13, 14, 26, 15, 16, 27, 28, 29, 17, 18, 30, 19, 33, 19, 34, 35 }, order { single, double, 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, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 10, above 4, top 13, bottom 14, below 26, 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 }, conformers { { x { { 2555, 10, -3 }, { 8347, 10, -4 }, { -43546, 10, -4 }, { -20359, 10, -4 }, { 7626, 10, -4 }, { -47986, 10, -4 }, { -15002, 10, -4 }, { -124, 10, -3 }, { -1226, 10, -3 }, { -34304, 10, -4 }, { 2186, 10, -4 }, { 21851, 10, -4 }, { -39848, 10, -4 }, { -42315, 10, -4 }, { 30872, 10, -4 }, { 26504, 10, -4 }, { 44546, 10, -4 }, { 40178, 10, -4 }, { 49199, 10, -4 }, { -14333, 10, -4 }, { -20986, 10, -4 }, { 3571, 10, -4 }, { -234, 10, -3 }, { -12356, 10, -4 }, { -15667, 10, -4 }, { -35113, 10, -4 }, { -37308, 10, -4 }, { -50799, 10, -4 }, { -36393, 10, -4 }, { 19692, 10, -4 }, { -46875, 10, -4 }, { -53559, 10, -4 }, { 51709, 10, -4 }, { 43805, 10, -4 }, { 59845, 10, -4 } }, y { { 19351, 10, -4 }, { 19686, 10, -4 }, { -14891, 10, -4 }, { 2105, 10, -4 }, { -571, 10, -4 }, { -10347, 10, -4 }, { -7118, 10, -4 }, { -11614, 10, -4 }, { 1426, 10, -3 }, { 535, 10, -3 }, { 11294, 10, -4 }, { -3106, 10, -4 }, { 15007, 10, -4 }, { -7576, 10, -4 }, { 537, 10, -3 }, { -14299, 10, -4 }, { 2654, 10, -4 }, { -17015, 10, -4 }, { -854, 10, -3 }, { -2375, 10, -4 }, { -16212, 10, -4 }, { -17398, 10, -4 }, { -18114, 10, -4 }, { 19457, 10, -4 }, { 21254, 10, -4 }, { 10152, 10, -4 }, { 11944, 10, -4 }, { 1529, 10, -3 }, { 25275, 10, -4 }, { -20982, 10, -4 }, { -4305, 10, -4 }, { -18717, 10, -4 }, { 9161, 10, -4 }, { -25714, 10, -4 }, { -10653, 10, -4 } }, z { { 14679, 10, -4 }, { -11944, 10, -4 }, { -8387, 10, -4 }, { -1607, 10, -4 }, { -127, 10, -4 }, { 13674, 10, -4 }, { 8358, 10, -4 }, { 3734, 10, -4 }, { -1712, 10, -4 }, { 1412, 10, -4 }, { -5315, 10, -4 }, { -392, 10, -4 }, { -8986, 10, -4 }, { 141, 10, -3 }, { 6037, 10, -4 }, { -7294, 10, -4 }, { 5564, 10, -4 }, { -7767, 10, -4 }, { -1338, 10, -4 }, { 18242, 10, -4 }, { 9522, 10, -4 }, { 11712, 10, -4 }, { -5039, 10, -4 }, { 7953, 10, -4 }, { -9416, 10, -4 }, { 1126, 10, -3 }, { -19204, 10, -4 }, { -844, 10, -3 }, { -7419, 10, -4 }, { -12488, 10, -4 }, { 21751, 10, -4 }, { 1503, 10, -3 }, { 10517, 10, -4 }, { -13166, 10, -4 }, { -1713, 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 "04375E6600000001" }, { 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 { 695745, 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 { 30446, 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 { "11471102 20 18131346389476983384", "11552529 35 17059203920877393383", "11806522 49 18412262843733531582", "12032990 46 18335425651100984765", "12236239 1 15195562395296123450", "12403259 415 18410289220346252209", "12670546 56 16558460916155017120", "13167823 11 17846777429399742679", "13544653 18 18341896298732136305", "13583140 156 17489292127481963141", "13675066 3 18410574006995669721", "13862211 1 18260261958168860042", "14252887 29 18411140238325113426", "14289901 80 17775560966225681827", "14341114 176 17846787294812663872", "15196674 1 18335421257449843204", "15536298 74 18413106186210728481", "15788980 27 18341894091198125919", "15848700 24 18334011696633456836", "15848702 151 18059860523646389742", "16752209 62 17095511868810099841", "17349148 13 18259985993666344707", "17357779 13 18261099773217858501", "17844677 252 18202568366893128417", "18186145 218 18334288739204119201", "18785283 64 18200018690356125432", "19141452 34 18272091617268875047", "193927 3 18041573519768719419", "200 152 17560795507181517346", "20374829 77 18334854961912057590", "20645477 70 17988076686687379422", "20871999 31 17749115465198964356", "21033648 29 18342726421405732281", "21065201 7 18040991808886472257", "21267235 1 18261684726536760531", "22854114 59 18131627885701644832", "23402539 116 18261106344591635078", "23532345 42 18187078468703361088", "23557571 272 18260545585393457245", "23559900 14 18411132520263893392", "26918003 58 17846497011074306699", "3268164 11 17822003186431996727", "3286 77 18201998811728197272", "4214541 1 18271806791906066777", "474 4 15911607321335157890", "4990 188 18410010996865330882", "5104073 3 18411699842277491776", "59755656 215 18186795843271371167", "69090 78 18272366490311139470", "7364860 26 18191875724030340420", "7495541 125 18412823582348475162", "9709674 26 18336828692441755203" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 3662, 10, -1 }, { 103, 10, -1 }, { 193, 10, -2 }, { 11, 10, -1 }, { 318, 10, -2 }, { 36, 10, -2 }, { -12, 10, -2 }, { -321, 10, -2 }, { -44, 10, -2 }, { -37, 10, -2 }, { 15, 10, -2 }, { 22, 10, -2 }, { 22, 10, -2 }, { 139, 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 { 75983, 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 { 209, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 170, 145, 110, 72, 160, 91, 149, 95, 124, 158, 59, 35, 139, 56, 167, 161, 99, 32, 87, 169, 78, 44, 142, 153, 143, 106, 104, 130, 98, 46, 102, 107, 151, 67, 148, 34, 144, 165, 81, 82, 128, 141, 52, 171, 138, 164, 24, 38, 137, 90, 125, 127, 5, 129, 115, 93, 19, 39, 47, 88, 77, 109, 134, 118, 123, 49, 132, 12, 114, 85, 64, 68, 16, 116, 112, 7, 113, 75, 101, 71, 30, 163, 150, 152, 58, 159, 76, 51, 96, 70, 31, 146, 79, 136, 57, 120, 22, 86, 133, 100, 66, 84, 53, 43, 13, 80, 166, 94, 119, 27, 147, 25, 105, 37, 117, 83, 155, 89, 55, 140, 168, 97, 15, 40, 65, 60, 69, 33, 62, 156, 21, 61, 54, 50, 63, 29, 28, 111, 126, 3, 73, 162, 45, 103, 121, 14, 74, 41, 154, 9, 11, 18, 42, 108, 131, 23, 48, 17, 26, 122, 36, 92, 20, 6, 157, 10, 8, 4, 2, 135 } } } } }, 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 { "24", "1 -0.18", "10 0.33", "11 0.57", "12 0.12", "14 0.57", "15 0.18", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "3 -0.57", "30 0.15", "31 0.37", "32 0.37", "33 0.15", "34 0.15", "35 0.15", "4 -0.81", "5 -0.48", "6 -0.8", "7 0.27", "8 0.3", "9 0.33" } }, { 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 { 4, 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 { "6", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 6 donor", "6 12 15 16 17 18 19 rings", "6 4 5 7 8 9 11 rings" } } }, count { heavy-atom 19, 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 6 } } }