PC-Compounds ::= { { id { id cid 1251378 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 31 }, aid2 { 12, 13, 5, 7, 11, 10, 11, 6, 9, 8, 12, 8, 13, 32, 10, 33, 14, 34, 15, 16, 17, 18, 19, 20, 21, 22, 23, 35, 24, 36, 25, 37, 26, 38, 27, 39, 28, 40, 29, 41, 29, 42, 30, 43, 30, 44, 31, 45, 31, 46, 47, 48, 49 }, order { double, double, single, single, single, single, double, double, single, single, single, double, single, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single } }, 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 }, conformers { { x { { -9662, 10, -4 }, { 33478, 10, -4 }, { 4981, 10, -4 }, { -10256, 10, -4 }, { -4405, 10, -4 }, { 1902, 10, -4 }, { 17212, 10, -4 }, { 15584, 10, -4 }, { -17595, 10, -4 }, { -20003, 10, -4 }, { 1878, 10, -4 }, { -4436, 10, -4 }, { 29349, 10, -4 }, { -33736, 10, -4 }, { -5409, 10, -4 }, { 38411, 10, -4 }, { -42657, 10, -4 }, { -37749, 10, -4 }, { 77, 10, -4 }, { -11741, 10, -4 }, { 34734, 10, -4 }, { 49986, 10, -4 }, { -55593, 10, -4 }, { -50685, 10, -4 }, { -826, 10, -4 }, { -12643, 10, -4 }, { 43168, 10, -4 }, { 58419, 10, -4 }, { -59608, 10, -4 }, { -7185, 10, -4 }, { 55009, 10, -4 }, { 23412, 10, -4 }, { -2545, 10, -3 }, { 9885, 10, -4 }, { -39672, 10, -4 }, { -30906, 10, -4 }, { 5109, 10, -4 }, { -1608, 10, -3 }, { 25616, 10, -4 }, { 52902, 10, -4 }, { -62541, 10, -4 }, { -53813, 10, -4 }, { 3423, 10, -4 }, { -17594, 10, -4 }, { 40516, 10, -4 }, { 67641, 10, -4 }, { -69679, 10, -4 }, { -7887, 10, -4 }, { 61576, 10, -4 } }, y { { -2898, 10, -3 }, { 17805, 10, -4 }, { 9343, 10, -4 }, { 25705, 10, -4 }, { -679, 10, -4 }, { -12261, 10, -4 }, { 4323, 10, -4 }, { -9083, 10, -4 }, { 2977, 10, -4 }, { 15829, 10, -4 }, { 22372, 10, -4 }, { -25025, 10, -4 }, { 11885, 10, -4 }, { 19837, 10, -4 }, { -34752, 10, -4 }, { 13139, 10, -4 }, { 2433, 10, -3 }, { 19118, 10, -4 }, { -31272, 10, -4 }, { -46751, 10, -4 }, { 6972, 10, -4 }, { 20404, 10, -4 }, { 28102, 10, -4 }, { 22892, 10, -4 }, { -40339, 10, -4 }, { -55817, 10, -4 }, { 8139, 10, -4 }, { 21574, 10, -4 }, { 27384, 10, -4 }, { -52611, 10, -4 }, { 15441, 10, -4 }, { -15857, 10, -4 }, { -4514, 10, -4 }, { 29934, 10, -4 }, { 2495, 10, -3 }, { 15642, 10, -4 }, { -21852, 10, -4 }, { -49522, 10, -4 }, { 1228, 10, -4 }, { 25285, 10, -4 }, { 316, 10, -2 }, { 22335, 10, -4 }, { -37847, 10, -4 }, { -65375, 10, -4 }, { 337, 10, -3 }, { 27259, 10, -4 }, { 30322, 10, -4 }, { -59671, 10, -4 }, { 16353, 10, -4 } }, z { { 2478, 10, -3 }, { 22553, 10, -4 }, { 8063, 10, -4 }, { 1182, 10, -4 }, { 8524, 10, -4 }, { 12491, 10, -4 }, { 11689, 10, -4 }, { 14496, 10, -4 }, { 5012, 10, -4 }, { 1596, 10, -4 }, { 4379, 10, -4 }, { 14173, 10, -4 }, { 12361, 10, -4 }, { -2231, 10, -4 }, { 2842, 10, -4 }, { 495, 10, -4 }, { 7505, 10, -4 }, { -15571, 10, -4 }, { -9267, 10, -4 }, { 5032, 10, -4 }, { -11213, 10, -4 }, { 1852, 10, -4 }, { 3902, 10, -4 }, { -19173, 10, -4 }, { -1983, 10, -3 }, { -5531, 10, -4 }, { -22261, 10, -4 }, { -9198, 10, -4 }, { -9436, 10, -4 }, { -1796, 10, -3 }, { -21254, 10, -4 }, { 1764, 10, -3 }, { 5139, 10, -4 }, { 4193, 10, -4 }, { 17942, 10, -4 }, { -23273, 10, -4 }, { -11133, 10, -4 }, { 14586, 10, -4 }, { -12405, 10, -4 }, { 11096, 10, -4 }, { 11481, 10, -4 }, { -29559, 10, -4 }, { -2951, 10, -3 }, { -4082, 10, -4 }, { -31652, 10, -4 }, { -8419, 10, -4 }, { -12242, 10, -4 }, { -26183, 10, -4 }, { -29856, 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 "0013183200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1098451, 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 { 40704, 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 { "102385 1 17834393797292867072", "10554248 39 17692226567051225597", "10721379 63 17838061394689166781", "10815517 723 18053675947615005099", "11331351 85 17406852038606866667", "11386260 185 16900439033469105335", "11445158 3 17826495687927599878", "11488393 25 18122640348659979555", "11991303 11 18334297595284278718", "12160290 23 18263357169421318865", "12788726 201 18045490065638259027", "12977781 61 17631159961557511546", "13150687 139 18335146341499941868", "13257819 37 18336555974961273247", "13383661 66 17773310356714764647", "13540713 5 17896580951832007080", "13583140 156 14977734985584996634", "13690498 29 17907034107476988820", "13757389 114 18335994171727976316", "13782708 43 13398044523947894869", "13911987 19 18333732395048406869", "14114206 34 17463968325863188666", "14400156 96 11459866155440710093", "14556957 393 17465676980345227772", "14863182 85 17982146960211915834", "15131766 46 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17986673869259934194", "59025328 239 16904954718321231430", "5969126 39 17763457718785369984", "6691757 9 18272088284632314248", "6898599 12 18264499562393565796", "70251023 43 17692533308850117233", "9658208 31 18270390702428687360" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61626, 10, -2 }, { 1082, 10, -2 }, { 724, 10, -2 }, { 215, 10, -2 }, { 52, 10, -2 }, { 151, 10, -1 }, { 34, 10, -2 }, { -1918, 10, -2 }, { 585, 10, -2 }, { -529, 10, -2 }, { 24, 10, -1 }, { 105, 10, -2 }, { 58, 10, -2 }, { 38, 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 { 1393819, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 323, 10, 0 } } } } }, 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 "2010.05.05" }, value ivec { 1, 8, 10, 5, 11, 6, 9, 7, 12, 2, 3, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "49", "1 -0.57", "10 0.14", "11 0.4", "12 0.57", "13 0.57", "14 0.03", "15 0.09", "16 0.09", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 0.29", "30 -0.15", "31 -0.15", "32 0.15", "33 0.15", "34 0.06", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.62", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.2", "6 -0.09", "7 -0.24", "8 -0.15", "9 -0.11" } }, { 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 { 5, 10, 0 } }, { 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 { "8", "1 1 acceptor", "1 2 acceptor", "3 3 4 11 cation", "5 3 5 6 7 8 rings", "6 14 17 18 23 24 29 rings", "6 15 19 20 25 26 30 rings", "6 16 21 22 27 28 31 rings", "6 3 4 5 9 10 11 rings" } } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }