PC-Compounds ::= { { id { id cid 19631407 }, 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 }, element { br, s, f, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 22, 22, 23, 23 }, aid2 { 24, 11, 21, 10, 12, 9, 10, 11, 11, 12, 26, 10, 12, 13, 15, 16, 14, 25, 19, 20, 17, 27, 18, 28, 21, 29, 21, 30, 22, 31, 23, 32, 24, 33, 24, 34 }, order { single, double, single, double, double, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 8, ltop 10, lbottom 12, right 13, rtop 14, rbottom 25, parity same, 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 }, conformers { { x { { 53624, 10, -4 }, { -36616, 10, -4 }, { -4688, 10, -3 }, { 4582, 10, -4 }, { 9229, 10, -4 }, { -14505, 10, -4 }, { -11469, 10, -4 }, { 7908, 10, -4 }, { -22888, 10, -4 }, { -583, 10, -4 }, { -2035, 10, -3 }, { 2329, 10, -4 }, { 2125, 10, -3 }, { 2886, 10, -3 }, { -21603, 10, -4 }, { -32278, 10, -4 }, { -29707, 10, -4 }, { -40382, 10, -4 }, { 32621, 10, -4 }, { 32478, 10, -4 }, { -39096, 10, -4 }, { 4, 10, 0 }, { 39857, 10, -4 }, { 43618, 10, -4 }, { 27594, 10, -4 }, { -15695, 10, -4 }, { -1442, 10, -3 }, { -33241, 10, -4 }, { -28728, 10, -4 }, { -47649, 10, -4 }, { 29879, 10, -4 }, { 29625, 10, -4 }, { 4285, 10, -3 }, { 42595, 10, -4 } }, y { { -34856, 10, -4 }, { 25547, 10, -4 }, { -36605, 10, -4 }, { -4902, 10, -4 }, { 42261, 10, -4 }, { 8729, 10, -4 }, { 32354, 10, -4 }, { 18457, 10, -4 }, { -3012, 10, -4 }, { 6235, 10, -4 }, { 21647, 10, -4 }, { 32128, 10, -4 }, { 17078, 10, -4 }, { 4852, 10, -4 }, { -12741, 10, -4 }, { -4631, 10, -4 }, { -24091, 10, -4 }, { -1598, 10, -3 }, { -1017, 10, -4 }, { -1115, 10, -4 }, { -2571, 10, -3 }, { -12855, 10, -4 }, { -12951, 10, -4 }, { -18822, 10, -4 }, { 2593, 10, -3 }, { 41592, 10, -4 }, { -11584, 10, -4 }, { 2684, 10, -4 }, { -31655, 10, -4 }, { -17276, 10, -4 }, { 3509, 10, -4 }, { 3338, 10, -4 }, { -17301, 10, -4 }, { -17473, 10, -4 } }, z { { -274, 10, -4 }, { 3646, 10, -4 }, { -621, 10, -4 }, { -1215, 10, -4 }, { -758, 10, -4 }, { 48, 10, -3 }, { 574, 10, -4 }, { -206, 10, -4 }, { 194, 10, -4 }, { -224, 10, -4 }, { 1274, 10, -4 }, { -216, 10, -4 }, { -287, 10, -4 }, { -283, 10, -4 }, { 10105, 10, -4 }, { -9994, 10, -4 }, { 9829, 10, -4 }, { -1027, 10, -3 }, { 11799, 10, -4 }, { -12362, 10, -4 }, { -357, 10, -4 }, { 11801, 10, -4 }, { -12358, 10, -4 }, { -277, 10, -4 }, { -311, 10, -4 }, { 933, 10, -4 }, { 18183, 10, -4 }, { -17976, 10, -4 }, { 17559, 10, -4 }, { -18235, 10, -4 }, { 21298, 10, -4 }, { -21864, 10, -4 }, { 21301, 10, -4 }, { -21856, 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 "012B8D2F00000001" }, { 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 { 917566, 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 { 40597, 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 { "1100329 8 18411139096117773857", "11578080 2 17202473571927216465", "12107183 9 18270137785485930963", "12363563 72 18410859884108325382", "12422481 6 17987542371919191387", "12553582 1 18336839661751468506", "12990986 174 18338797819352307590", "13140716 1 18341612586062166640", "13533116 47 17909837866570991179", "13583140 156 14404642955887045935", "13955234 65 17765719405323224409", "14790565 3 17834964061849750529", "14848160 33 18267018538741558039", "14863182 85 17615974747351385917", "14866123 147 18267586806460395915", "15042514 8 18266744588774286177", "15250474 111 17972314011331647834", "15352361 1 18410290320063679602", "15420108 30 17552079498996029441", "17492 89 18339922722499858911", "19141452 34 18269838605651861617", "19591789 44 17329995694229154689", "20645477 70 17977946010013593575", "21133410 58 18124579028627258823", "21279426 13 18334844049075236255", "21478907 32 18410857689896709499", "21781051 124 17828795879222094825", "22033318 11 17837253507990094971", "23536364 44 18265027199547242797", "23559900 14 18338505430520793513", "23569914 152 18052499320118943031", "3421961 26 18196089065124083601", "44062 13 18340210665655132342", "463206 1 18192431870729080818", "508706 21 18055359037444220582", "5104073 3 18201717323845343402", "5309563 4 18123758818183683247", "56633871 153 18341342106528651667", "613672 6 18266720511098291778", "6433294 58 17616533295079535603", "6673363 416 18341626906865181940", "70251023 43 18264492961028396499", "9709674 26 18411133662339961857" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 47473, 10, -2 }, { 1023, 10, -2 }, { 485, 10, -2 }, { 104, 10, -2 }, { 76, 10, -1 }, { 83, 10, -2 }, { -2, 10, -2 }, { -1083, 10, -2 }, { -49, 10, -2 }, { -348, 10, -2 }, { 18, 10, -2 }, { 38, 10, -2 }, { -37, 10, -2 }, { -23, 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 { 1016556, 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 { 268, 10, 0 } } } } }, 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 "2010.05.05" }, value ivec { 1, 2 } } } } }, 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 { "34", "1 -0.11", "10 0.62", "11 0.5", "12 0.62", "13 -0.18", "14 0.03", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.38", "20 -0.15", "21 0.19", "22 -0.15", "23 -0.15", "24 0.11", "25 0.15", "26 0.37", "27 0.15", "28 0.15", "29 0.15", "3 -0.19", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.57", "5 -0.57", "6 -0.24", "7 -0.49", "8 0.03", "9 0.12" } }, { 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 { 24, 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 { "8", "1 1 hydrophobe", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "6 14 19 20 22 23 24 rings", "6 6 7 8 10 11 12 rings", "6 9 15 16 17 18 21 rings" } } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }