PC-Compounds ::= { { id { id cid 70436267 }, 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 }, element { s, s, o, o, o, o, 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, 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, 3, 4, 4, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 28, 29, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 8, 12, 12, 13, 10, 15, 11, 16, 10, 11, 12, 14, 9, 10, 33, 11, 34, 35, 14, 17, 18, 20, 21, 23, 24, 27, 36, 28, 37, 25, 26, 31, 25, 38, 26, 39, 29, 30, 32, 29, 40, 30, 41, 42, 43, 28, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, order { single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, double, double, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 1, top 9, bottom 10, below 33, 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, 53 }, conformers { { x { { -17296, 10, -4 }, { -4611, 10, -3 }, { 943, 10, -4 }, { 28137, 10, -4 }, { -9177, 10, -4 }, { 25645, 10, -4 }, { -29026, 10, -4 }, { -2792, 10, -4 }, { 10018, 10, -4 }, { -4114, 10, -4 }, { 22065, 10, -4 }, { -30654, 10, -4 }, { -51401, 10, -4 }, { -4084, 10, -3 }, { 242, 10, -4 }, { 39386, 10, -4 }, { -6399, 10, -3 }, { -42981, 10, -4 }, { -1167, 10, -4 }, { -11077, 10, -4 }, { 10855, 10, -4 }, { 61857, 10, -4 }, { 51966, 10, -4 }, { 38042, 10, -4 }, { -1178, 10, -3 }, { 10149, 10, -4 }, { -65843, 10, -4 }, { -55488, 10, -4 }, { 63201, 10, -4 }, { 49278, 10, -4 }, { -1916, 10, -4 }, { 73866, 10, -4 }, { -2891, 10, -4 }, { 11897, 10, -4 }, { 9565, 10, -4 }, { -7212, 10, -3 }, { -34957, 10, -4 }, { -19371, 10, -4 }, { 19686, 10, -4 }, { 53074, 10, -4 }, { 28277, 10, -4 }, { -20645, 10, -4 }, { 18487, 10, -4 }, { -75511, 10, -4 }, { -57114, 10, -4 }, { 7295, 10, -3 }, { 48103, 10, -4 }, { 2254, 10, -4 }, { 3648, 10, -4 }, { -12272, 10, -4 }, { 81442, 10, -4 }, { 71268, 10, -4 }, { 78267, 10, -4 } }, y { { -29078, 10, -4 }, { -18654, 10, -4 }, { 2141, 10, -4 }, { -11245, 10, -4 }, { -1072, 10, -4 }, { -29808, 10, -4 }, { -14652, 10, -4 }, { -20123, 10, -4 }, { -25975, 10, -4 }, { -5436, 10, -4 }, { -22881, 10, -4 }, { -2026, 10, -3 }, { -9626, 10, -4 }, { -851, 10, -3 }, { 15905, 10, -4 }, { -775, 10, -3 }, { -394, 10, -3 }, { -1449, 10, -4 }, { 434, 10, -2 }, { 23045, 10, -4 }, { 22511, 10, -4 }, { -785, 10, -4 }, { -12548, 10, -4 }, { 529, 10, -4 }, { 36793, 10, -4 }, { 36258, 10, -4 }, { 2995, 10, -4 }, { 4236, 10, -4 }, { -9066, 10, -4 }, { 4011, 10, -4 }, { 58095, 10, -4 }, { 2939, 10, -4 }, { -21223, 10, -4 }, { -22382, 10, -4 }, { -36926, 10, -4 }, { -4869, 10, -4 }, { -412, 10, -4 }, { 17955, 10, -4 }, { 1702, 10, -3 }, { -18994, 10, -4 }, { 4278, 10, -4 }, { 42247, 10, -4 }, { 41292, 10, -4 }, { 7473, 10, -4 }, { 9669, 10, -4 }, { -12852, 10, -4 }, { 10477, 10, -4 }, { 63521, 10, -4 }, { 60908, 10, -4 }, { 61334, 10, -4 }, { -4965, 10, -4 }, { 4456, 10, -4 }, { 12173, 10, -4 } }, z { { -13927, 10, -4 }, { -13113, 10, -4 }, { -504, 10, -4 }, { -9302, 10, -4 }, { -2133, 10, -3 }, { 4723, 10, -4 }, { 5791, 10, -4 }, { -7426, 10, -4 }, { -13328, 10, -4 }, { -11071, 10, -4 }, { -4723, 10, -4 }, { -5965, 10, -4 }, { 591, 10, -4 }, { 9686, 10, -4 }, { -2752, 10, -4 }, { -1802, 10, -4 }, { 3112, 10, -4 }, { 21721, 10, -4 }, { -7257, 10, -4 }, { 1184, 10, -4 }, { -894, 10, -3 }, { 13188, 10, -4 }, { -5451, 10, -4 }, { 9343, 10, -4 }, { -1069, 10, -4 }, { -11193, 10, -4 }, { 15098, 10, -4 }, { 24296, 10, -4 }, { 2044, 10, -4 }, { 16838, 10, -4 }, { -9669, 10, -4 }, { 21206, 10, -4 }, { 348, 10, -3 }, { -23525, 10, -4 }, { -13977, 10, -4 }, { -4023, 10, -4 }, { 2897, 10, -3 }, { 6013, 10, -4 }, { -1207, 10, -3 }, { -14128, 10, -4 }, { 12266, 10, -4 }, { 2058, 10, -4 }, { -16015, 10, -4 }, { 17245, 10, -4 }, { 33565, 10, -4 }, { -91, 10, -3 }, { 25494, 10, -4 }, { -1128, 10, -4 }, { -18675, 10, -4 }, { -11165, 10, -4 }, { 20886, 10, -4 }, { 31739, 10, -4 }, { 17313, 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 "0432C5AB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 834756, 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 { 35595, 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 { "10006869 2 18193264205231387223", "10439779 11 17983575500778796816", "10653451 467 18337659820491781949", "10764073 3 17704357641141145844", "11297750 10 17482578307308506447", "11456790 92 17895776040944279401", "12422481 6 18201725037205848572", "12633257 1 18260832647948747627", "12788726 201 18114739335316785586", "13560911 43 18335983151822485139", "14020679 6 18114749351160194123", "14028597 1 17604141532877591826", "14400156 266 18059295486523362871", "14840074 17 18413674616590002770", "15131766 46 16055450956104045378", "15775530 1 17550682014715082351", "15840311 113 17704082772092843635", "17980427 23 17632581565535620527", "18365409 1 17274248587224407383", "20739085 24 18339080522436613316", "20775438 99 11027522823926697234", "21703447 108 18049722923396912618", "21796203 349 18045812158157643936", "21814621 53 15936397970729340708", "23845131 108 17544469756838466844", "24771293 8 18201999957983207942", "25019877 29 16988845028943321959", "3552219 110 17749122084329455196", "392239 28 18410282636609689234", "4058900 60 17396712350485682500", "44802255 64 14045456812861343412", "469060 322 18409727365957280954", "513202 73 18264773147304109906", "5171179 24 17624707756142058847", "5951187 136 14112216697904644481", "6009941 240 17095792219011567207", "653340 110 18196374723404533496", "9777508 108 17690004435910686501" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63779, 10, -2 }, { 1536, 10, -2 }, { 516, 10, -2 }, { 192, 10, -2 }, { 67, 10, -1 }, { 907, 10, -2 }, { 8, 10, -1 }, { -656, 10, -2 }, { 1199, 10, -2 }, { -2, 10, -1 }, { -334, 10, -2 }, { -74, 10, -2 }, { 3, 10, -2 }, { -72, 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 { 1355789, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3544, 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, 167, 99, 92, 30, 141, 70, 28, 142, 155, 149, 133, 33, 81, 135, 29, 162, 139, 156, 37, 50, 84, 31, 189, 175, 106, 83, 185, 158, 109, 26, 116, 169, 72, 5, 45, 64, 118, 61, 179, 164, 128, 190, 20, 172, 56, 87, 193, 75, 196, 178, 111, 55, 191, 144, 165, 112, 12, 173, 160, 138, 59, 22, 35, 171, 166, 42, 101, 71, 184, 151, 82, 85, 57, 14, 95, 49, 46, 69, 146, 181, 97, 86, 52, 147, 96, 153, 105, 36, 115, 132, 130, 79, 4, 148, 2, 143, 7, 103, 80, 9, 129, 25, 23, 74, 89, 192, 131, 63, 113, 119, 18, 195, 16, 176, 8, 40, 73, 78, 58, 94, 117, 62, 90, 194, 157, 41, 161, 27, 93, 54, 127, 21, 6, 100, 51, 88, 68, 24, 34, 123, 180, 140, 76, 124, 60, 121, 44, 48, 19, 53, 152, 110, 174, 107, 108, 188, 43, 104, 187, 125, 10, 170, 163, 98, 67, 32, 66, 159, 3, 15, 145, 77, 38, 47, 17, 91, 13, 183, 186, 154, 65, 134, 39, 168, 126, 136, 122, 120, 102, 137, 182, 150, 177, 11, 114 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.29", "10 0.66", "11 0.66", "12 0.43", "13 0.04", "14 0.23", "15 0.08", "16 0.08", "17 -0.15", "18 -0.15", "19 -0.14", "2 -0.08", "20 -0.15", "21 -0.15", "22 -0.14", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.23", "30 -0.15", "31 0.14", "32 0.14", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.23", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.57", "6 -0.57", "7 -0.57", "8 0.29", "9 0.06" } }, { 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 { 9, 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 { "7", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "5 2 7 12 13 14 rings", "6 13 14 17 18 27 28 rings", "6 15 19 20 21 25 26 rings", "6 16 22 23 24 29 30 rings" } } }, count { heavy-atom 32, 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 } } }