PC-Compounds ::= { { id { id cid 6368842 }, 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 { s, o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35 }, aid2 { 11, 12, 13, 24, 10, 18, 25, 28, 9, 10, 11, 11, 19, 28, 30, 55, 13, 36, 37, 12, 14, 38, 39, 15, 40, 16, 17, 20, 41, 21, 42, 20, 21, 22, 23, 43, 44, 26, 45, 27, 46, 49, 50, 51, 28, 47, 48, 29, 52, 29, 53, 54, 31, 32, 33, 56, 34, 57, 35, 58, 35, 59, 60 }, order { single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 12, ltop 1, lbottom 10, right 14, rtop 40, rbottom 15, parity opposite, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { 45116, 10, -4 }, { 18755, 10, -4 }, { 10905, 10, -4 }, { -35963, 10, -4 }, { -58855, 10, -4 }, { 33504, 10, -4 }, { 57297, 10, -4 }, { -63788, 10, -4 }, { 31526, 10, -4 }, { 22798, 10, -4 }, { 46048, 10, -4 }, { 2797, 10, -3 }, { 30146, 10, -4 }, { 20127, 10, -4 }, { 5421, 10, -4 }, { -603, 10, -4 }, { -2461, 10, -4 }, { -22392, 10, -4 }, { 68733, 10, -4 }, { -14509, 10, -4 }, { -16368, 10, -4 }, { 75337, 10, -4 }, { 73471, 10, -4 }, { 17003, 10, -4 }, { -43265, 10, -4 }, { 86679, 10, -4 }, { 84813, 10, -4 }, { -56177, 10, -4 }, { 91416, 10, -4 }, { -76376, 10, -4 }, { -82679, 10, -4 }, { -82478, 10, -4 }, { -95083, 10, -4 }, { -94882, 10, -4 }, { -101185, 10, -4 }, { 22422, 10, -4 }, { 39995, 10, -4 }, { 28936, 10, -4 }, { 39096, 10, -4 }, { 24476, 10, -4 }, { 541, 10, -3 }, { 2099, 10, -4 }, { -19148, 10, -4 }, { -2214, 10, -3 }, { 71741, 10, -4 }, { 68412, 10, -4 }, { -37794, 10, -4 }, { -45622, 10, -4 }, { 8139, 10, -4 }, { 15454, 10, -4 }, { 25657, 10, -4 }, { 91823, 10, -4 }, { 88504, 10, -4 }, { 100248, 10, -4 }, { -60016, 10, -4 }, { -78034, 10, -4 }, { -78222, 10, -4 }, { -99992, 10, -4 }, { -99644, 10, -4 }, { -110842, 10, -4 } }, y { { -9727, 10, -4 }, { 32164, 10, -4 }, { 4424, 10, -4 }, { -21735, 10, -4 }, { -15101, 10, -4 }, { 10714, 10, -4 }, { 12075, 10, -4 }, { 754, 10, -4 }, { 23719, 10, -4 }, { 2336, 10, -4 }, { 6084, 10, -4 }, { -1011, 10, -3 }, { 34722, 10, -4 }, { -20128, 10, -4 }, { -20548, 10, -4 }, { -25631, 10, -4 }, { -15863, 10, -4 }, { -21346, 10, -4 }, { 5076, 10, -4 }, { -2603, 10, -3 }, { -16261, 10, -4 }, { -3493, 10, -4 }, { 6702, 10, -4 }, { 42253, 10, -4 }, { -11665, 10, -4 }, { -10435, 10, -4 }, { -239, 10, -4 }, { -8963, 10, -4 }, { -8808, 10, -4 }, { 5832, 10, -4 }, { 1566, 10, -3 }, { 1015, 10, -4 }, { 20672, 10, -4 }, { 6026, 10, -4 }, { 15854, 10, -4 }, { 2324, 10, -3 }, { 25884, 10, -4 }, { 44367, 10, -4 }, { 35162, 10, -4 }, { -29015, 10, -4 }, { -29318, 10, -4 }, { -11925, 10, -4 }, { -29998, 10, -4 }, { -12765, 10, -4 }, { -4812, 10, -4 }, { 13373, 10, -4 }, { -2156, 10, -4 }, { -15199, 10, -4 }, { 39787, 10, -4 }, { 52002, 10, -4 }, { 42626, 10, -4 }, { -17103, 10, -4 }, { 103, 10, -3 }, { -14212, 10, -4 }, { 4796, 10, -4 }, { 19503, 10, -4 }, { -6568, 10, -4 }, { 28324, 10, -4 }, { 2285, 10, -4 }, { 19756, 10, -4 } }, z { { 2192, 10, -4 }, { 3916, 10, -4 }, { -7316, 10, -4 }, { 897, 10, -4 }, { -9813, 10, -4 }, { -8324, 10, -4 }, { -6927, 10, -4 }, { 6843, 10, -4 }, { -14561, 10, -4 }, { -5333, 10, -4 }, { -509, 10, -3 }, { 912, 10, -4 }, { -4198, 10, -4 }, { 4918, 10, -4 }, { 3863, 10, -4 }, { -7644, 10, -4 }, { 14374, 10, -4 }, { 1869, 10, -4 }, { -268, 10, -3 }, { -8642, 10, -4 }, { 13377, 10, -4 }, { -11486, 10, -4 }, { 10337, 10, -4 }, { 1377, 10, -3 }, { 7885, 10, -4 }, { -7274, 10, -4 }, { 1455, 10, -3 }, { 471, 10, -4 }, { 5744, 10, -4 }, { 2844, 10, -4 }, { 10476, 10, -4 }, { -8737, 10, -4 }, { 6528, 10, -4 }, { -12687, 10, -4 }, { -5054, 10, -4 }, { -20642, 10, -4 }, { -21158, 10, -4 }, { -9261, 10, -4 }, { 212, 10, -3 }, { 9449, 10, -4 }, { -15919, 10, -4 }, { 23426, 10, -4 }, { -17632, 10, -4 }, { 21886, 10, -4 }, { -21658, 10, -4 }, { 1727, 10, -3 }, { 8286, 10, -4 }, { 17983, 10, -4 }, { 19675, 10, -4 }, { 9049, 10, -4 }, { 20458, 10, -4 }, { -14132, 10, -4 }, { 24684, 10, -4 }, { 9024, 10, -4 }, { 15389, 10, -4 }, { 19522, 10, -4 }, { -15157, 10, -4 }, { 12469, 10, -4 }, { -21704, 10, -4 }, { -8129, 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 "00612E4A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1070979, 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 { 45685, 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 { "10190108 129 16805037419933752916", "10209105 3 18264208020746995750", "10483366 6 18342459244786704041", "10533779 47 15864346892204527274", "11410812 94 16128103243734527323", "11456790 92 18186804703018770152", "11497681 19 9871483009848356945", "12664476 115 17676482840118778533", "14117953 113 18343027683444039686", "14395042 24 18334005065763498144", "14400156 260 18113334237605130088", "15320295 40 17632579353015916816", "15444296 9 18260548900796753111", "16087824 20 18407762521688746396", "17852330 162 14763765559646976706", "1818759 1 8574711312790849323", "18335252 114 18413108346901155391", "19302320 297 17821734948312695573", "20105231 36 11746930976299955896", "21591340 7 18410288142689489823", "21647283 7 17895483634769397681", "21792934 111 18410851037478275530", "23389318 12 12607402208844596922", "23524908 199 18059862710381343278", "23576562 1 17560223860800328643", "24893992 56 18260269694053585979", "2838139 119 18339927133963879103", "306946 40 17274810377525361866", "3552219 110 13190341257821131862", "3633792 109 18130794434366312678", "4461854 278 11458430128604348929", "54039377 194 9151172056678502563", "57303763 176 18270122279778266000", "57303763 39 12396884210621180744", "6698420 124 17894633698678865522" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 68571, 10, -2 }, { 3399, 10, -2 }, { 356, 10, -2 }, { 13, 10, -1 }, { 458, 10, -1 }, { 284, 10, -2 }, { -1, 10, -1 }, { 1237, 10, -2 }, { 137, 10, -2 }, { -6, 10, -2 }, { -46, 10, -2 }, { -27, 10, -2 }, { 21, 10, -2 }, { -57, 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 { 146663, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3801, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 59, 77, 64, 29, 24, 85, 18, 74, 44, 19, 57, 69, 51, 65, 35, 21, 56, 34, 6, 60, 71, 26, 72, 68, 45, 62, 73, 38, 66, 82, 58, 11, 13, 31, 42, 75, 40, 36, 16, 50, 25, 30, 43, 49, 27, 2, 8, 80, 22, 78, 54, 84, 70, 83, 7, 12, 15, 86, 48, 23, 9, 76, 33, 79, 37, 17, 67, 39, 63, 41, 20, 55, 32, 47, 14, 52, 28, 4, 53, 3, 46, 10, 61, 5, 81 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "51", "1 -0.24", "10 0.62", "11 0.65", "12 0.12", "13 0.28", "14 -0.18", "15 0.03", "16 -0.15", "17 -0.15", "18 0.08", "19 0.18", "2 -0.56", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.28", "25 0.34", "26 -0.15", "27 -0.15", "28 0.57", "29 -0.15", "3 -0.57", "30 0.12", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.57", "52 0.15", "53 0.15", "54 0.15", "55 0.37", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.42", "60 0.15", "7 -0.63", "8 -0.55", "9 0.3" } }, { 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 { 104, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 8 donor", "5 1 6 10 11 12 rings", "6 15 16 17 18 20 21 rings", "6 19 22 23 26 27 29 rings", "6 30 31 32 33 34 35 rings" } } }, count { heavy-atom 35, 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 2 } } }