PC-Compounds ::= { { id { id cid 54545785 }, 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 }, element { o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16 }, aid2 { 15, 42, 3, 4, 8, 9, 5, 17, 18, 7, 10, 6, 19, 20, 7, 21, 22, 11, 23, 24, 25, 26, 27, 28, 12, 29, 30, 31, 32, 33, 13, 34, 35, 14, 36, 15, 16, 37, 38, 39, 40, 41 }, order { 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, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 13, ltop 12, lbottom 36, right 14, rtop 15, rbottom 16, parity any, type planar } }, 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 }, conformers { { x { { 5838, 10, -3 }, { -19147, 10, -4 }, { -32073, 10, -4 }, { -13908, 10, -4 }, { -4202, 10, -3 }, { -3585, 10, -3 }, { -21499, 10, -4 }, { -8786, 10, -4 }, { -22107, 10, -4 }, { 169, 10, -4 }, { -16653, 10, -4 }, { 1056, 10, -3 }, { 24538, 10, -4 }, { 35304, 10, -4 }, { 48998, 10, -4 }, { 34095, 10, -4 }, { -36834, 10, -4 }, { -29592, 10, -4 }, { -45183, 10, -4 }, { -51074, 10, -4 }, { -42084, 10, -4 }, { -36212, 10, -4 }, { -12901, 10, -4 }, { 361, 10, -4 }, { -6158, 10, -4 }, { -26846, 10, -4 }, { -28795, 10, -4 }, { -12972, 10, -4 }, { 845, 10, -4 }, { 2618, 10, -4 }, { -22257, 10, -4 }, { -6043, 10, -4 }, { -18282, 10, -4 }, { 8405, 10, -4 }, { 9972, 10, -4 }, { 25923, 10, -4 }, { 49224, 10, -4 }, { 5204, 10, -3 }, { 35929, 10, -4 }, { 24389, 10, -4 }, { 41495, 10, -4 }, { 67087, 10, -4 } }, y { { 3, 10, -1 }, { -1164, 10, -3 }, { -12193, 10, -4 }, { 2801, 10, -4 }, { -1409, 10, -4 }, { 12384, 10, -4 }, { 13558, 10, -4 }, { -20719, 10, -4 }, { -17455, 10, -4 }, { 4246, 10, -4 }, { 27841, 10, -4 }, { 5144, 10, -4 }, { 6995, 10, -4 }, { -861, 10, -4 }, { 1619, 10, -4 }, { -1331, 10, -3 }, { -22042, 10, -4 }, { -10914, 10, -4 }, { -274, 10, -3 }, { -2227, 10, -4 }, { 19673, 10, -4 }, { 15062, 10, -4 }, { -30789, 10, -4 }, { -21976, 10, -4 }, { -16935, 10, -4 }, { -27312, 10, -4 }, { -1098, 10, -3 }, { -18761, 10, -4 }, { 1302, 10, -3 }, { -4112, 10, -4 }, { 33493, 10, -4 }, { 28964, 10, -4 }, { 32565, 10, -4 }, { 13914, 10, -4 }, { -3286, 10, -4 }, { 15905, 10, -4 }, { 10781, 10, -4 }, { -6748, 10, -4 }, { -10973, 10, -4 }, { -18237, 10, -4 }, { -2077, 10, -3 }, { 4465, 10, -4 } }, z { { -4485, 10, -4 }, { 1423, 10, -4 }, { -7147, 10, -4 }, { 2855, 10, -4 }, { -3188, 10, -4 }, { -5042, 10, -4 }, { -386, 10, -4 }, { -5561, 10, -4 }, { 15425, 10, -4 }, { 8208, 10, -4 }, { -32, 10, -4 }, { -2896, 10, -4 }, { 2357, 10, -4 }, { 385, 10, -4 }, { 6121, 10, -4 }, { -8037, 10, -4 }, { -6282, 10, -4 }, { -17776, 10, -4 }, { 7221, 10, -4 }, { -9314, 10, -4 }, { 279, 10, -4 }, { -15682, 10, -4 }, { -6999, 10, -4 }, { 314, 10, -4 }, { -15499, 10, -4 }, { 14677, 10, -4 }, { 21201, 10, -4 }, { 21327, 10, -4 }, { 14767, 10, -4 }, { 14865, 10, -4 }, { 749, 10, -3 }, { 2257, 10, -4 }, { -9782, 10, -4 }, { -9141, 10, -4 }, { -9759, 10, -4 }, { 8473, 10, -4 }, { 12112, 10, -4 }, { 12495, 10, -4 }, { -18572, 10, -4 }, { -706, 10, -3 }, { -4915, 10, -4 }, { -411, 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 "03404D7900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 255653, 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 { 25372, 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 { "10366900 7 18201716271609958512", "10680689 15 18341618131170342072", "11315181 36 18202283611246972064", "11615757 297 16128653076694250144", "12236239 1 17603299341045713744", "12500047 106 18341888576597183436", "13024252 1 11314305053797690971", "15163728 17 16735212814016602519", "15196674 1 18341612568919064710", "15375358 24 18272367573069867142", "16945 1 17676753371418611081", "17870717 6 18272381853698820838", "187816 3 18333723633472345549", "19489759 90 18410849950249701576", "200 152 16845569820447767071", "20279233 1 18202568380231385982", "20510252 161 18272651195103172593", "20645476 183 17603577535152726635", "20645477 56 18410293575395740936", "20645477 70 17631737050416710342", "20871999 31 18410005520529048341", "2297311 6 18342465850113868100", "2306618 200 18131638889202155209", "23402539 116 18340759390908789781", "23557571 272 18342743988175543204", "23559900 14 18270672173347976048", "2748010 2 18194668496755319537", "4175511 318 17967529052115728773", "4214541 1 18411981321929230256", "4921388 177 17022911189074325690", "559249 180 18190451672020528146", "573450 72 18189039946229297368", "58051976 100 18333732433575505020", "69090 78 18343297059107655951", "9709674 26 18413111645467830094" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3234, 10, -1 }, { 945, 10, -2 }, { 215, 10, -2 }, { 97, 10, -2 }, { 1354, 10, -2 }, { 41, 10, -2 }, { 21, 10, -2 }, { 15, 10, -2 }, { -113, 10, -2 }, { -193, 10, -2 }, { -4, 10, -2 }, { -21, 10, -2 }, { -36, 10, -2 }, { 53, 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 { 634724, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1944, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 33, 21, 30, 4, 16, 26, 5, 9, 28, 18, 25, 11, 10, 34, 29, 8, 31, 19, 22, 14, 23, 2, 13, 24, 17, 27, 35, 3, 20, 32, 7, 15, 12, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 -0.68", "10 0.14", "11 0.14", "12 0.14", "13 -0.29", "14 -0.28", "15 0.42", "16 0.14", "2 0.14", "36 0.15", "4 -0.28", "42 0.4", "6 0.14", "7 -0.28" } }, { 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 { 48, 10, -1 } }, { 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 { "5", "1 1 acceptor", "1 1 donor", "1 16 hydrophobe", "3 2 8 9 hydrophobe", "6 2 3 4 5 6 7 rings" } } }, count { heavy-atom 16, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }