PC-Compounds ::= { { id { id cid 9903250 }, 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 }, element { n, 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, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 19 }, aid2 { 4, 7, 8, 3, 5, 6, 20, 4, 10, 21, 9, 22, 7, 23, 24, 8, 25, 26, 27, 28, 29, 30, 11, 31, 32, 12, 13, 14, 33, 34, 15, 35, 16, 36, 18, 37, 38, 17, 39, 17, 40, 19, 41, 42, 43, 44, 45, 46 }, order { single, single, 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, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 2, top 10, bottom 4, below 21, parity counterclockwise, type tetrahedral }, tetrahedral { center 4, above 1, top 3, bottom 9, below 22, 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 }, conformers { { x { { 24973, 10, -4 }, { 4551, 10, -4 }, { 282, 10, -4 }, { 12405, 10, -4 }, { 11335, 10, -4 }, { 15392, 10, -4 }, { 24315, 10, -4 }, { 2632, 10, -3 }, { 10544, 10, -4 }, { -13325, 10, -4 }, { 22778, 10, -4 }, { -18045, 10, -4 }, { -21047, 10, -4 }, { 20764, 10, -4 }, { -30537, 10, -4 }, { -33539, 10, -4 }, { -38283, 10, -4 }, { 32757, 10, -4 }, { -5164, 10, -3 }, { -3671, 10, -4 }, { -935, 10, -4 }, { 13753, 10, -4 }, { 13611, 10, -4 }, { 4633, 10, -4 }, { 1103, 10, -3 }, { 19726, 10, -4 }, { 25267, 10, -4 }, { 32982, 10, -4 }, { 36223, 10, -4 }, { 25898, 10, -4 }, { 8306, 10, -4 }, { 2115, 10, -4 }, { 31766, 10, -4 }, { 24631, 10, -4 }, { -12228, 10, -4 }, { -17793, 10, -4 }, { 19144, 10, -4 }, { 1182, 10, -3 }, { -34136, 10, -4 }, { -39471, 10, -4 }, { 3445, 10, -3 }, { 41839, 10, -4 }, { 31103, 10, -4 }, { -58488, 10, -4 }, { -50615, 10, -4 }, { -56297, 10, -4 } }, y { { -8252, 10, -4 }, { -23463, 10, -4 }, { -11481, 10, -4 }, { -1561, 10, -4 }, { -18305, 10, -4 }, { -3117, 10, -3 }, { -10973, 10, -4 }, { -2128, 10, -3 }, { 12009, 10, -4 }, { -5214, 10, -4 }, { 20873, 10, -4 }, { 4811, 10, -4 }, { -9513, 10, -4 }, { 34465, 10, -4 }, { 10562, 10, -4 }, { -3763, 10, -4 }, { 6275, 10, -4 }, { 43561, 10, -4 }, { 1242, 10, -3 }, { -30322, 10, -4 }, { -15829, 10, -4 }, { 742, 10, -4 }, { -2669, 10, -3 }, { -11582, 10, -4 }, { -361, 10, -2 }, { -39024, 10, -4 }, { -1764, 10, -4 }, { -17025, 10, -4 }, { -2556, 10, -3 }, { -19766, 10, -4 }, { 10847, 10, -4 }, { 17462, 10, -4 }, { 1625, 10, -3 }, { 22327, 10, -4 }, { 8112, 10, -4 }, { -17204, 10, -4 }, { 33119, 10, -4 }, { 39345, 10, -4 }, { 18354, 10, -4 }, { -7157, 10, -4 }, { 45376, 10, -4 }, { 39142, 10, -4 }, { 53224, 10, -4 }, { 5242, 10, -4 }, { 21077, 10, -4 }, { 15689, 10, -4 } }, z { { -2561, 10, -4 }, { 2785, 10, -4 }, { -6206, 10, -4 }, { -7167, 10, -4 }, { 15629, 10, -4 }, { -5069, 10, -4 }, { 11969, 10, -4 }, { -952, 10, -3 }, { -193, 10, -4 }, { -366, 10, -3 }, { -2145, 10, -4 }, { -12108, 10, -4 }, { 7114, 10, -4 }, { 4549, 10, -4 }, { -9774, 10, -4 }, { 9448, 10, -4 }, { 1005, 10, -4 }, { 2405, 10, -4 }, { 3498, 10, -4 }, { 5032, 10, -4 }, { -16271, 10, -4 }, { -17842, 10, -4 }, { 22317, 10, -4 }, { 21091, 10, -4 }, { -13836, 10, -4 }, { 1242, 10, -4 }, { 17826, 10, -4 }, { 14946, 10, -4 }, { -7534, 10, -4 }, { -2038, 10, -3 }, { 1047, 10, -3 }, { -4498, 10, -4 }, { 208, 10, -3 }, { -1286, 10, -3 }, { -20674, 10, -4 }, { 14019, 10, -4 }, { 15307, 10, -4 }, { 503, 10, -4 }, { -1644, 10, -3 }, { 17899, 10, -4 }, { -8257, 10, -4 }, { 6627, 10, -4 }, { 7274, 10, -4 }, { 8143, 10, -4 }, { 10117, 10, -4 }, { -5862, 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 "00971C9200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 53855, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20297, 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 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18195536887012217143", "23419403 2 17613206027223102786", "23558518 356 17901949965188159790", "23559900 14 18340208484323318859", "238 59 18048279423611050293", "2748010 2 18187366583641365999", "3091708 16 9256302973037766996", "31174 14 18335138644644370405", "350125 39 18194968675824078262", "474 4 18341888627757262377", "495365 180 18335411362298834917", "5104073 3 18333741221732851049", "5939293 188 18337948996074704896", "7364860 26 18411140216523229308", "81228 2 17329414057226618684", "84936 182 18201438133417246169", "9862522 239 17905315574807877600", "9981440 41 18052532459130906736" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 38603, 10, -2 }, { 678, 10, -2 }, { 421, 10, -2 }, { 117, 10, -2 }, { 83, 10, -1 }, { 367, 10, -2 }, { -13, 10, -2 }, { 456, 10, -2 }, { -72, 10, -2 }, { -643, 10, -2 }, { -34, 10, -2 }, { -1, 10, -2 }, { -4, 10, -1 }, { 6, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 807161, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2145, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.07.16" }, value ivec { 1, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.81", "10 -0.14", "12 -0.15", "13 -0.15", "15 -0.15", "16 -0.15", "17 -0.14", "19 0.14", "3 0.14", "35 0.15", "36 0.15", "39 0.15", "4 0.27", "40 0.15", "7 0.27", "8 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 52, 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 { "4", "1 1 cation", "1 18 hydrophobe", "6 10 12 13 15 16 17 rings", "8 1 2 3 4 5 6 7 8 rings" } } }, count { heavy-atom 19, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }