PC-Compounds ::= { { id { id cid 70522274 }, 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 }, element { o, o, o, o, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 14, 21, 15, 45, 14, 15, 6, 7, 24, 25, 8, 26, 27, 9, 28, 29, 10, 30, 31, 11, 32, 33, 12, 34, 35, 14, 15, 36, 13, 37, 38, 16, 17, 18, 39, 19, 40, 20, 41, 20, 42, 22, 23, 43, 44, 46, 47, 48, 49, 50, 51 }, order { single, single, single, single, double, double, 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, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 9, top 14, bottom 15, below 36, parity any, 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 }, conformers { { x { { 5618, 10, -3 }, { 46459, 10, -4 }, { 5312, 10, -3 }, { 47966, 10, -4 }, { 12133, 10, -4 }, { -1063, 10, -4 }, { 24402, 10, -4 }, { -13754, 10, -4 }, { 37513, 10, -4 }, { -26604, 10, -4 }, { 49859, 10, -4 }, { -39238, 10, -4 }, { -51974, 10, -4 }, { 53038, 10, -4 }, { 47976, 10, -4 }, { -58627, 10, -4 }, { -57116, 10, -4 }, { -7042, 10, -3 }, { -6891, 10, -3 }, { -75562, 10, -4 }, { 59819, 10, -4 }, { -88177, 10, -4 }, { 62981, 10, -4 }, { 13194, 10, -4 }, { 11727, 10, -4 }, { -1713, 10, -4 }, { -832, 10, -4 }, { 23102, 10, -4 }, { 24782, 10, -4 }, { -13081, 10, -4 }, { -14247, 10, -4 }, { 38767, 10, -4 }, { 36737, 10, -4 }, { -27228, 10, -4 }, { -26088, 10, -4 }, { 58736, 10, -4 }, { -38626, 10, -4 }, { -39712, 10, -4 }, { -54709, 10, -4 }, { -52012, 10, -4 }, { -75502, 10, -4 }, { -72805, 10, -4 }, { 68623, 10, -4 }, { 51489, 10, -4 }, { 45317, 10, -4 }, { -85909, 10, -4 }, { -93695, 10, -4 }, { -94831, 10, -4 }, { 71176, 10, -4 }, { 54325, 10, -4 }, { 65804, 10, -4 } }, y { { 14859, 10, -4 }, { -31699, 10, -4 }, { 3442, 10, -4 }, { -21783, 10, -4 }, { -3026, 10, -4 }, { -2458, 10, -4 }, { -4717, 10, -4 }, { -1837, 10, -4 }, { -5258, 10, -4 }, { -746, 10, -4 }, { -7904, 10, -4 }, { -182, 10, -4 }, { 815, 10, -4 }, { 3906, 10, -4 }, { -20953, 10, -4 }, { -10779, 10, -4 }, { 13328, 10, -4 }, { -9859, 10, -4 }, { 14248, 10, -4 }, { 2655, 10, -4 }, { 26582, 10, -4 }, { 3634, 10, -4 }, { 37732, 10, -4 }, { 6137, 10, -4 }, { -11377, 10, -4 }, { -1127, 10, -3 }, { 6279, 10, -4 }, { -13892, 10, -4 }, { 3596, 10, -4 }, { 678, 10, -3 }, { -10791, 10, -4 }, { 4158, 10, -4 }, { -13159, 10, -4 }, { -9315, 10, -4 }, { 8221, 10, -4 }, { -9309, 10, -4 }, { 8358, 10, -4 }, { -9076, 10, -4 }, { -20583, 10, -4 }, { 22429, 10, -4 }, { -18963, 10, -4 }, { 24053, 10, -4 }, { 24441, 10, -4 }, { 29565, 10, -4 }, { -4001, 10, -3 }, { 3709, 10, -4 }, { 12765, 10, -4 }, { -4803, 10, -4 }, { 34826, 10, -4 }, { 39861, 10, -4 }, { 46871, 10, -4 } }, z { { -1325, 10, -4 }, { -3484, 10, -4 }, { 18436, 10, -4 }, { 1688, 10, -3 }, { -1278, 10, -3 }, { -5012, 10, -4 }, { -3758, 10, -4 }, { -13587, 10, -4 }, { -1172, 10, -3 }, { -5309, 10, -4 }, { -2867, 10, -4 }, { -13976, 10, -4 }, { -5957, 10, -4 }, { 6201, 10, -4 }, { 4658, 10, -4 }, { -1968, 10, -4 }, { -2557, 10, -4 }, { 5422, 10, -4 }, { 4832, 10, -4 }, { 8824, 10, -4 }, { 6033, 10, -4 }, { 16721, 10, -4 }, { -3706, 10, -4 }, { -18713, 10, -4 }, { -19881, 10, -4 }, { 1498, 10, -4 }, { 1625, 10, -4 }, { 209, 10, -3 }, { 3382, 10, -4 }, { -20339, 10, -4 }, { -19902, 10, -4 }, { -17203, 10, -4 }, { -19297, 10, -4 }, { 1518, 10, -4 }, { 997, 10, -4 }, { -9181, 10, -4 }, { -20846, 10, -4 }, { -20395, 10, -4 }, { -4542, 10, -4 }, { -5593, 10, -4 }, { 849, 10, -3 }, { 7437, 10, -4 }, { 12194, 10, -4 }, { 12496, 10, -4 }, { 16, 10, -2 }, { 27428, 10, -4 }, { 14238, 10, -4 }, { 14598, 10, -4 }, { -10362, 10, -4 }, { -10066, 10, -4 }, { 1593, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "043415A200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 314686, 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 { 30767, 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 { "10 15 18060422422139834679", "10066227 49 8502383221797612729", "11386260 185 11312054366296724762", "11408170 132 12031244862037375515", "125118 31 17988647367793079241", "12596602 18 18409728448262698275", "13533116 47 18187081707520340786", "13782708 43 14201399387303001063", "14251757 52 18060702814025384880", "14251764 18 17775564256798377965", "14849402 71 18341051938549163665", "14933364 13 18343585140076383861", "15183329 4 16200430269550006611", "15419008 91 17603851305095590493", "15716309 27 17749115474590888631", "1577012 14 17704349987757071717", "20281389 69 18342459210463596253", "21130935 74 18334014978216064915", "21150785 3 13912619237614882302", "21315759 40 11818991881377847559", "21344244 78 16298384682479616612", "21360442 33 9943538396917595564", "21521721 280 18410576205818686243", "220451 1 18272083902943161550", "23081809 10 17703496757954046655", "23559900 14 10881983704864991743", "29717793 49 10303814289373504702", "3663271 9 18411980282531274927", "397830 11 18187362138587578565", "4073 2 18263364844401671946", "504579 68 11959738153136637133", "5104073 3 18188482463263172628", "531348 171 8142096360051692941", "6438161 24 8934732067591081116", "68570916 9 18341890852819360343" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44985, 10, -2 }, { 2788, 10, -2 }, { 268, 10, -2 }, { 141, 10, -2 }, { 29, 10, 0 }, { 131, 10, -2 }, { -27, 10, -2 }, { 881, 10, -2 }, { -1126, 10, -2 }, { -843, 10, -2 }, { -32, 10, -2 }, { 15, 10, -2 }, { -18, 10, -2 }, { -82, 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 { 892833, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2667, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 56, 118, 139, 111, 108, 119, 27, 121, 66, 33, 29, 170, 102, 15, 22, 82, 17, 166, 30, 122, 21, 55, 3, 45, 154, 128, 141, 23, 147, 167, 5, 92, 168, 134, 68, 123, 69, 152, 112, 150, 51, 57, 13, 42, 75, 50, 32, 46, 2, 163, 90, 53, 127, 155, 133, 43, 8, 65, 38, 4, 49, 85, 100, 94, 165, 84, 114, 24, 96, 146, 37, 20, 54, 71, 101, 148, 140, 138, 157, 25, 74, 135, 9, 6, 44, 11, 72, 162, 39, 59, 88, 98, 124, 153, 10, 28, 120, 78, 89, 91, 116, 95, 103, 73, 76, 132, 93, 67, 83, 41, 70, 40, 62, 117, 129, 142, 99, 48, 77, 158, 47, 149, 136, 107, 7, 144, 156, 159, 161, 105, 143, 86, 106, 110, 14, 16, 131, 81, 61, 60, 87, 164, 64, 52, 109, 125, 19, 151, 115, 104, 97, 126, 36, 113, 137, 58, 79, 12, 18, 35, 26, 160, 63, 130, 34, 169, 31, 80, 145 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.43", "11 0.12", "12 0.14", "13 -0.14", "14 0.66", "15 0.66", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.65", "20 -0.14", "21 0.28", "22 0.14", "3 -0.57", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "45 0.5" } }, { 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 { 12, 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 { "6", "1 11 anion", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 2 4 15 anion", "6 13 16 17 18 19 20 rings" } } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }