PC-Compounds ::= { { id { id cid 6918191 }, 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 }, element { cl, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 5, 5, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 21, 23 }, aid2 { 22, 4, 8, 18, 6, 12, 21, 23, 6, 14, 18, 23, 9, 10, 24, 11, 13, 16, 17, 12, 25, 14, 15, 26, 15, 27, 19, 28, 20, 29, 30, 22, 31, 22, 32, 33, 34, 35, 36 }, order { single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, double, single, double, single, single, single, double, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 2, top 10, bottom 9, below 24, 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 }, conformers { { x { { 46468, 10, -4 }, { 10986, 10, -4 }, { -3317, 10, -3 }, { 4411, 10, -4 }, { -4684, 10, -3 }, { -46079, 10, -4 }, { 20118, 10, -4 }, { 764, 10, -3 }, { -6941, 10, -4 }, { 17599, 10, -4 }, { -11507, 10, -4 }, { -25211, 10, -4 }, { -15746, 10, -4 }, { -34194, 10, -4 }, { -29487, 10, -4 }, { 21658, 10, -4 }, { 21963, 10, -4 }, { 20175, 10, -4 }, { 3068, 10, -3 }, { 30987, 10, -4 }, { -29234, 10, -4 }, { 35345, 10, -4 }, { 10379, 10, -4 }, { 9787, 10, -4 }, { -5002, 10, -4 }, { -12036, 10, -4 }, { -36249, 10, -4 }, { 18042, 10, -4 }, { 18634, 10, -4 }, { 26556, 10, -4 }, { 33982, 10, -4 }, { 34506, 10, -4 }, { -37751, 10, -4 }, { -26055, 10, -4 }, { -21042, 10, -4 }, { 7545, 10, -4 } }, y { { -35938, 10, -4 }, { 20877, 10, -4 }, { -15245, 10, -4 }, { 23176, 10, -4 }, { -4947, 10, -4 }, { -14157, 10, -4 }, { 39083, 10, -4 }, { 8631, 10, -4 }, { 5421, 10, -4 }, { -278, 10, -3 }, { -4258, 10, -4 }, { -6767, 10, -4 }, { 12146, 10, -4 }, { -259, 10, -4 }, { 9423, 10, -4 }, { -10489, 10, -4 }, { -4738, 10, -4 }, { 29916, 10, -4 }, { -20847, 10, -4 }, { -15096, 10, -4 }, { -24568, 10, -4 }, { -2315, 10, -3 }, { 34565, 10, -4 }, { 11942, 10, -4 }, { -9581, 10, -4 }, { 19665, 10, -4 }, { 14695, 10, -4 }, { -877, 10, -3 }, { 1217, 10, -4 }, { 29714, 10, -4 }, { -2705, 10, -3 }, { -16803, 10, -4 }, { -26469, 10, -4 }, { -33824, 10, -4 }, { -20271, 10, -4 }, { 39731, 10, -4 } }, z { { 2846, 10, -4 }, { 367, 10, -4 }, { 906, 10, -3 }, { 11503, 10, -4 }, { -4038, 10, -4 }, { 5508, 10, -4 }, { 6648, 10, -4 }, { -7572, 10, -4 }, { -7074, 10, -4 }, { -4907, 10, -4 }, { 1942, 10, -4 }, { 1914, 10, -4 }, { -15601, 10, -4 }, { -6431, 10, -4 }, { -15421, 10, -4 }, { -15508, 10, -4 }, { 7955, 10, -4 }, { -2749, 10, -4 }, { -13086, 10, -4 }, { 10377, 10, -4 }, { 19329, 10, -4 }, { -144, 10, -4 }, { 15086, 10, -4 }, { -17869, 10, -4 }, { 8755, 10, -4 }, { -22533, 10, -4 }, { -2207, 10, -3 }, { -25596, 10, -4 }, { 16373, 10, -4 }, { -11473, 10, -4 }, { -21379, 10, -4 }, { 20519, 10, -4 }, { 25914, 10, -4 }, { 14474, 10, -4 }, { 2514, 10, -3 }, { 24135, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0069902F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 540902, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 33363, 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 { "11578080 2 16952222410157073068", "11582403 64 16316315573708308061", "12293681 160 17259031032114546916", "12363563 72 18270117903222610710", "12506688 2 18335426746434014622", "12549972 3 18260272979708725481", "12553582 1 18197518237114714414", "12707595 3 18411705374032195414", "12714826 92 17823428101808940607", "12788726 201 17690547594628076882", "13134695 92 18271232868205884828", "13533116 47 18339367482793391011", "13681431 1 18342737408079826412", "14223421 5 18191586560982333821", "14863182 85 17396155984885423695", "14866123 147 17187001990823725003", "14955137 171 18200312247080756648", "15422964 175 18128821837185307182", "17804303 29 18187928344279229807", "1813 80 17846226509934171070", "19049666 15 18335413595571331893", "20600515 1 17828172456166198768", "20645477 70 18340482391435571255", "20832881 197 18336548201518905595", "21120745 212 18054809299342639252", "22182313 1 17896029014074726111", "23175994 123 18341044099879504823", "23526113 38 18265031596744504964", "23559900 14 17968092058009142159", "238078 22 18189906305573519742", "31174 14 18339924921586021901", "3729539 64 18122369001828505116", "458136 41 18050855708046062364", "463206 1 18335419024220869611", "495365 180 18270671104037853365", "57527585 103 16666034818824818762", "59755656 520 16972514743530458588", "6049 1 18259980496567382517", "621550 34 18048597320311428301", "633830 44 12541544627504851838", "6442390 28 17546170065602488544", "70251023 43 18197190673302854391", "7226269 152 17835510531828540756", "7288768 16 16477680102069412785", "7364860 26 18341895259318642676", "81228 2 17767687153053701036", "9709674 26 18261670475983023863", "9841814 1 18342750619061313526" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44531, 10, -2 }, { 792, 10, -2 }, { 43, 10, -1 }, { 156, 10, -2 }, { 177, 10, -2 }, { 359, 10, -2 }, { -5, 10, -2 }, { -906, 10, -2 }, { 4, 10, -2 }, { -359, 10, -2 }, { -215, 10, -2 }, { 36, 10, -2 }, { -1, 10, -2 }, { 164, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 982873, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2425, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 13, 4, 15, 21, 12, 7, 6, 11, 5, 14, 2, 8, 10, 9, 20, 3, 16, 17, 23, 22, 18, 19 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.18", "10 -0.14", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.23", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.04", "19 -0.15", "2 0.31", "20 -0.15", "21 0.26", "22 0.18", "23 0.37", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 0.31", "30 0.15", "31 0.15", "32 0.15", "36 0.15", "4 -0.71", "5 -0.23", "6 -0.42", "7 -0.57", "8 0.54", "9 -0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 3, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "6", "3 2 7 18 cation", "3 4 7 23 cation", "5 2 4 7 18 23 rings", "5 3 5 6 12 14 rings", "6 10 16 17 19 20 22 rings", "6 9 11 12 13 14 15 rings" } } }, count { heavy-atom 23, 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 1 } } }