PC-Compounds ::= { { id { id cid 51360281 }, 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 { o, o, o, o, n, n, n, n, 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, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 22, 22, 22, 23, 23, 24, 25, 25, 26, 27, 28, 28, 28, 29, 29, 30, 31, 31, 31, 33 }, aid2 { 14, 15, 12, 38, 13, 41, 16, 14, 17, 21, 16, 18, 28, 24, 25, 31, 21, 27, 17, 33, 32, 33, 32, 59, 60, 13, 14, 34, 15, 35, 36, 16, 37, 27, 23, 39, 40, 20, 24, 26, 22, 42, 43, 44, 25, 45, 46, 26, 29, 30, 47, 48, 49, 32, 50, 51, 52, 30, 54, 53, 55, 56, 57, 58 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, 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, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 2, top 14, bottom 13, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 3, top 12, bottom 15, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 5, bottom 12, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 1, top 13, bottom 16, below 37, parity clockwise, 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 { { -12976, 10, -4 }, { -41118, 10, -4 }, { -31486, 10, -4 }, { 2225, 10, -4 }, { -24266, 10, -4 }, { 14398, 10, -4 }, { 48921, 10, -4 }, { -15184, 10, -4 }, { -47347, 10, -4 }, { -50128, 10, -4 }, { -31902, 10, -4 }, { -27473, 10, -4 }, { -21904, 10, -4 }, { -25229, 10, -4 }, { -10208, 10, -4 }, { 2606, 10, -4 }, { -34453, 10, -4 }, { 2746, 10, -3 }, { 33674, 10, -4 }, { 28031, 10, -4 }, { -12899, 10, -4 }, { 37651, 10, -4 }, { 33093, 10, -4 }, { 43745, 10, -4 }, { 42199, 10, -4 }, { 28364, 10, -4 }, { -28615, 10, -4 }, { 14133, 10, -4 }, { 43107, 10, -4 }, { 48345, 10, -4 }, { 58646, 10, -4 }, { -36974, 10, -4 }, { -54434, 10, -4 }, { -21796, 10, -4 }, { -19375, 10, -4 }, { -33272, 10, -4 }, { -938, 10, -3 }, { -41927, 10, -4 }, { 26736, 10, -4 }, { 34108, 10, -4 }, { -27445, 10, -4 }, { 18498, 10, -4 }, { 26032, 10, -4 }, { -3293, 10, -4 }, { 32769, 10, -4 }, { 46366, 10, -4 }, { 33644, 10, -4 }, { 48989, 10, -4 }, { 20585, 10, -4 }, { 23937, 10, -4 }, { 6861, 10, -4 }, { 11483, 10, -4 }, { 56134, 10, -4 }, { 46971, 10, -4 }, { 54379, 10, -4 }, { 67689, 10, -4 }, { 61823, 10, -4 }, { -65015, 10, -4 }, { -38178, 10, -4 }, { -2209, 10, -3 } }, y { { 18007, 10, -4 }, { 20414, 10, -4 }, { 41497, 10, -4 }, { 25698, 10, -4 }, { -2274, 10, -4 }, { 31023, 10, -4 }, { -23001, 10, -4 }, { -22264, 10, -4 }, { -8838, 10, -4 }, { -33003, 10, -4 }, { -47656, 10, -4 }, { 20139, 10, -4 }, { 33884, 10, -4 }, { 12688, 10, -4 }, { 30639, 10, -4 }, { 28867, 10, -4 }, { -11314, 10, -4 }, { 29671, 10, -4 }, { -7491, 10, -4 }, { -1857, 10, -3 }, { -9329, 10, -4 }, { -30336, 10, -4 }, { 15979, 10, -4 }, { -10131, 10, -4 }, { -34218, 10, -4 }, { 5437, 10, -4 }, { -23646, 10, -4 }, { 34777, 10, -4 }, { 13668, 10, -4 }, { 808, 10, -4 }, { -26029, 10, -4 }, { -34758, 10, -4 }, { -20338, 10, -4 }, { 15448, 10, -4 }, { 3959, 10, -3 }, { 14295, 10, -4 }, { 38279, 10, -4 }, { 26211, 10, -4 }, { 31806, 10, -4 }, { 37382, 10, -4 }, { 50113, 10, -4 }, { -21814, 10, -4 }, { -14908, 10, -4 }, { -4564, 10, -4 }, { -38825, 10, -4 }, { -27612, 10, -4 }, { -37411, 10, -4 }, { -42789, 10, -4 }, { 7118, 10, -4 }, { 3324, 10, -3 }, { 28741, 10, -4 }, { 45365, 10, -4 }, { -433, 10, -4 }, { 21764, 10, -4 }, { -24323, 10, -4 }, { -19961, 10, -4 }, { -36505, 10, -4 }, { -19305, 10, -4 }, { -55572, 10, -4 }, { -48994, 10, -4 } }, z { { -9628, 10, -4 }, { 12563, 10, -4 }, { -1586, 10, -4 }, { 16003, 10, -4 }, { -2444, 10, -4 }, { -3276, 10, -4 }, { -4026, 10, -4 }, { 1412, 10, -4 }, { -6213, 10, -4 }, { -421, 10, -3 }, { 861, 10, -4 }, { 8892, 10, -4 }, { 5729, 10, -4 }, { -4203, 10, -4 }, { -3404, 10, -4 }, { 4084, 10, -4 }, { -3462, 10, -4 }, { 2661, 10, -4 }, { 714, 10, -3 }, { 15701, 10, -4 }, { 491, 10, -4 }, { 16507, 10, -4 }, { 926, 10, -4 }, { -2463, 10, -4 }, { 2517, 10, -4 }, { 8655, 10, -4 }, { -1038, 10, -4 }, { -17443, 10, -4 }, { -8405, 10, -4 }, { -10058, 10, -4 }, { -14429, 10, -4 }, { -1483, 10, -4 }, { -6374, 10, -4 }, { 17013, 10, -4 }, { 14716, 10, -4 }, { -11483, 10, -4 }, { -1117, 10, -3 }, { 20327, 10, -4 }, { 13404, 10, -4 }, { -1428, 10, -4 }, { -3588, 10, -4 }, { 11351, 10, -4 }, { 25839, 10, -4 }, { 1887, 10, -4 }, { 21419, 10, -4 }, { 22602, 10, -4 }, { -3565, 10, -4 }, { 3312, 10, -4 }, { 16057, 10, -4 }, { -22042, 10, -4 }, { -22924, 10, -4 }, { -1817, 10, -3 }, { -17543, 10, -4 }, { -14542, 10, -4 }, { -24372, 10, -4 }, { -13251, 10, -4 }, { -13992, 10, -4 }, { -8526, 10, -4 }, { 484, 10, -4 }, { 29, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "030FB21900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 944012, 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 { 86916, 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 { "10928967 22 18189904102138986314", "1100329 8 18339922620064157169", "11014199 57 18409729573512474562", "11186622 123 18408605830032804698", "11285246 1 18260270749951123858", "11455722 242 18337953378145062574", "117089 54 18200324229781713006", "11756154 67 18337959965331742158", "12633257 1 18197500619200908252", "1361 2 17762614392639391611", "13631057 29 18340491162033557236", "14117953 113 17472693633366023276", "14251757 5 18194971734247156762", "14863182 85 17761205914276238856", "14866123 147 18342181008315203633", "14931854 50 18261677068820848022", "15001296 14 18408601461428598752", "150020 26 17559677235649205550", "15250474 111 18408040689392620972", "15320294 125 17321255711288203026", "15320467 1 18339079397224065358", "15721738 15 18046029792962461127", "15968369 26 17543336615557993511", "17492 89 18412825811009389870", "17909252 39 18271529792760006618", "19319366 153 17172096019603227426", "19930381 70 18120648299588303459", "19958102 18 18262219055229425429", "20764821 26 17980493264938810838", "20775438 99 17688256444308618109", "20775530 9 18410566275970153862", "21703447 108 18199459055326340864", "21792965 302 18260269660062970148", "23379529 103 18125449618539199190", "23559900 14 18266451191094994831", "3146121 3 18336260151828934698", "3737641 26 18337680835364886322", "4394409 98 17395267154029657044", "4435113 14 17199684965631458638", "463206 1 18263932038463043048", "508706 21 18127975204626264942", "5309563 4 18124034799712547567", "56633871 153 18268433421459761067" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62078, 10, -2 }, { 1217, 10, -2 }, { 658, 10, -2 }, { 125, 10, -2 }, { 226, 10, -2 }, { 28, 10, -2 }, { -12, 10, -2 }, { 1156, 10, -2 }, { 244, 10, -2 }, { -325, 10, -2 }, { 3, 10, -2 }, { 103, 10, -2 }, { -13, 10, -2 }, { -151, 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 { 1355787, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3334, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 13, 27, 52, 68, 64, 87, 11, 21, 91, 89, 63, 75, 14, 49, 12, 96, 43, 18, 33, 58, 23, 80, 47, 93, 28, 73, 81, 24, 79, 46, 20, 66, 70, 74, 8, 41, 83, 45, 34, 38, 6, 57, 72, 31, 98, 4, 51, 95, 69, 50, 29, 100, 97, 26, 77, 5, 19, 15, 88, 65, 40, 2, 32, 35, 78, 42, 17, 101, 7, 55, 60, 54, 67, 92, 16, 90, 56, 76, 48, 71, 61, 39, 82, 22, 10, 62, 36, 59, 84, 37, 3, 9, 53, 99, 85, 44, 94, 30, 25, 86 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.56", "10 -0.62", "11 -0.9", "12 0.28", "13 0.28", "14 0.54", "15 0.34", "16 0.57", "17 0.11", "18 0.44", "19 -0.14", "2 -0.68", "20 0.14", "21 0.04", "23 -0.14", "24 0.1", "25 0.37", "26 -0.15", "27 0.23", "28 0.3", "29 -0.15", "3 -0.68", "30 -0.15", "31 0.37", "32 0.41", "33 0.47", "38 0.4", "4 -0.57", "41 0.4", "44 0.15", "49 0.15", "5 0.05", "53 0.15", "54 0.15", "58 0.15", "59 0.4", "6 -0.66", "60 0.4", "7 -0.84", "8 -0.57", "9 -0.57" } }, { 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 { 68, 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 { "17", "1 1 acceptor", "1 11 cation", "1 11 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 7 cation", "3 5 8 21 cation", "3 5 9 17 cation", "3 9 10 33 cation", "5 1 12 13 14 15 rings", "5 5 8 17 21 27 rings", "6 19 23 24 26 29 30 rings", "6 7 19 20 22 24 25 rings", "6 9 10 17 27 32 33 rings" } } }, count { heavy-atom 33, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }