PC-Compounds ::= { { id { id cid 70412475 }, 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 }, element { o, n, n, 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, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 24 }, aid2 { 23, 4, 8, 30, 14, 23, 46, 5, 7, 25, 6, 26, 27, 9, 28, 29, 11, 12, 10, 31, 32, 13, 33, 34, 15, 35, 36, 14, 37, 16, 38, 39, 40, 41, 17, 18, 19, 17, 42, 43, 20, 44, 21, 45, 22, 47, 22, 48, 49, 24, 50, 51, 52 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 2, top 5, bottom 7, below 25, 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, 52 }, conformers { { x { { 30741, 10, -4 }, { -4383, 10, -4 }, { 30945, 10, -4 }, { 5655, 10, -4 }, { 16369, 10, -4 }, { 26187, 10, -4 }, { 11333, 10, -4 }, { -17076, 10, -4 }, { 36033, 10, -4 }, { -27635, 10, -4 }, { 1853, 10, -3 }, { 9348, 10, -4 }, { 45975, 10, -4 }, { 23743, 10, -4 }, { -40811, 10, -4 }, { 14561, 10, -4 }, { 21758, 10, -4 }, { -50291, 10, -4 }, { -43519, 10, -4 }, { -6248, 10, -3 }, { -55707, 10, -4 }, { -65188, 10, -4 }, { 33937, 10, -4 }, { 41975, 10, -4 }, { 805, 10, -4 }, { 2196, 10, -3 }, { 11387, 10, -4 }, { 20631, 10, -4 }, { 31784, 10, -4 }, { -5759, 10, -4 }, { -2066, 10, -3 }, { -15969, 10, -4 }, { 41509, 10, -4 }, { 30574, 10, -4 }, { -29112, 10, -4 }, { -24201, 10, -4 }, { 19714, 10, -4 }, { 376, 10, -3 }, { 52908, 10, -4 }, { 51842, 10, -4 }, { 4084, 10, -3 }, { 13014, 10, -4 }, { 25763, 10, -4 }, { -48289, 10, -4 }, { -36204, 10, -4 }, { 34418, 10, -4 }, { -6986, 10, -3 }, { -57814, 10, -4 }, { -74676, 10, -4 }, { 51286, 10, -4 }, { 36175, 10, -4 }, { 44389, 10, -4 } }, y { { 21079, 10, -4 }, { -1003, 10, -3 }, { 27344, 10, -4 }, { -14975, 10, -4 }, { -23194, 10, -4 }, { -30204, 10, -4 }, { -3504, 10, -4 }, { -7806, 10, -4 }, { -38986, 10, -4 }, { -2727, 10, -4 }, { 6649, 10, -4 }, { -3119, 10, -4 }, { -45733, 10, -4 }, { 17188, 10, -4 }, { -164, 10, -4 }, { 7422, 10, -4 }, { 17575, 10, -4 }, { -10354, 10, -4 }, { 12398, 10, -4 }, { -7981, 10, -4 }, { 14772, 10, -4 }, { 4583, 10, -4 }, { 28657, 10, -4 }, { 4111, 10, -3 }, { -22116, 10, -4 }, { -16891, 10, -4 }, { -30899, 10, -4 }, { -36381, 10, -4 }, { -22764, 10, -4 }, { -16859, 10, -4 }, { -17114, 10, -4 }, { -437, 10, -4 }, { -32905, 10, -4 }, { -46658, 10, -4 }, { -9977, 10, -4 }, { 6514, 10, -4 }, { 5887, 10, -4 }, { -10952, 10, -4 }, { -51969, 10, -4 }, { -38318, 10, -4 }, { -52135, 10, -4 }, { 7724, 10, -4 }, { 25728, 10, -4 }, { -20189, 10, -4 }, { 2041, 10, -3 }, { 34666, 10, -4 }, { -15916, 10, -4 }, { 24552, 10, -4 }, { 6431, 10, -4 }, { 40879, 10, -4 }, { 4995, 10, -3 }, { 41661, 10, -4 } }, z { { -20678, 10, -4 }, { -10531, 10, -4 }, { 2051, 10, -4 }, { -1012, 10, -4 }, { -8493, 10, -4 }, { 985, 10, -4 }, { 7145, 10, -4 }, { -3836, 10, -4 }, { -6748, 10, -4 }, { -13659, 10, -4 }, { 847, 10, -4 }, { 20947, 10, -4 }, { 2567, 10, -4 }, { 8349, 10, -4 }, { -6789, 10, -4 }, { 2845, 10, -3 }, { 2215, 10, -3 }, { -5855, 10, -4 }, { -1366, 10, -4 }, { 5, 10, -2 }, { 4988, 10, -4 }, { 5922, 10, -4 }, { -11575, 10, -4 }, { -14359, 10, -4 }, { 5801, 10, -4 }, { -15523, 10, -4 }, { -14536, 10, -4 }, { 8145, 10, -4 }, { 6771, 10, -4 }, { -1798, 10, -3 }, { 754, 10, -4 }, { 4213, 10, -4 }, { -14042, 10, -4 }, { -1236, 10, -3 }, { -21773, 10, -4 }, { -18496, 10, -4 }, { -9865, 10, -4 }, { 25996, 10, -4 }, { -3164, 10, -4 }, { 8082, 10, -4 }, { 9811, 10, -4 }, { 39195, 10, -4 }, { 28123, 10, -4 }, { -10024, 10, -4 }, { -2012, 10, -4 }, { 8211, 10, -4 }, { 1232, 10, -4 }, { 9215, 10, -4 }, { 10872, 10, -4 }, { -8626, 10, -4 }, { -11562, 10, -4 }, { -2501, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "043268BB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 489692, 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 { 35521, 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 { "10305334 12 13771618069038733566", "10670039 82 18343304803409282437", "10721379 63 18340503196373158822", "11405975 8 18130500848051046451", "11578080 2 18191893281909303323", "13590594 115 18048604724339239496", "13955234 65 18334860519373145214", "14341114 328 17822844420391688753", "14849402 71 18409736135985340422", "15163728 17 18190750932034577988", "15806764 133 18043234752735965583", "17868525 174 17983851190872254043", "17980427 23 14834113318693677138", "1813 80 18193547870894535746", "18336668 15 17914895322914246162", "18785283 64 18408035208824915014", "19438510 23 17683242834848975108", "20567600 9 18343590659136239605", "21365058 113 18192156996932215206", "21756936 100 17172077671571899536", "23559900 14 18337665318297151747", "2637199 183 18269838786278007657", "3552219 110 17914897535704021162", "38570 142 17823141292689265412", "58260988 587 18261688054925197558", "7808743 9 18194682798669478085" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47808, 10, -2 }, { 1306, 10, -2 }, { 496, 10, -2 }, { 192, 10, -2 }, { 252, 10, -1 }, { 17, 10, -1 }, { 104, 10, -2 }, { 9, 10, -2 }, { -144, 10, -2 }, { -1298, 10, -2 }, { -183, 10, -2 }, { -188, 10, -2 }, { -137, 10, -2 }, { -156, 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 { 979903, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2751, 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, 76, 11, 75, 40, 107, 25, 62, 103, 36, 80, 113, 10, 48, 89, 29, 81, 93, 88, 72, 52, 53, 106, 116, 13, 22, 90, 39, 114, 45, 60, 101, 91, 50, 30, 26, 86, 5, 97, 19, 111, 112, 15, 24, 104, 37, 67, 46, 28, 35, 98, 2, 47, 94, 64, 21, 44, 58, 55, 61, 99, 31, 18, 34, 23, 54, 57, 27, 14, 100, 8, 43, 68, 41, 87, 82, 115, 71, 110, 59, 79, 17, 83, 85, 70, 33, 7, 73, 51, 109, 74, 3, 96, 63, 92, 77, 9, 56, 66, 65, 102, 4, 95, 42, 69, 78, 49, 6, 20, 108, 105, 16, 12, 32, 38, 84 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.57", "10 0.14", "11 -0.15", "12 -0.15", "14 0.12", "15 -0.14", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.9", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.57", "24 0.06", "3 -0.55", "30 0.36", "37 0.15", "38 0.15", "4 0.41", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.37", "47 0.15", "48 0.15", "49 0.15", "7 -0.14", "8 0.27" } }, { 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 { 1, 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 { "7", "1 1 acceptor", "1 13 hydrophobe", "1 2 cation", "1 2 donor", "1 3 donor", "6 15 18 19 20 21 22 rings", "6 7 11 12 14 16 17 rings" } } }, count { heavy-atom 24, 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 3 } } }