PC-Compounds ::= { { id { id cid 51589460 }, 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, 54, 55, 56 }, element { o, o, o, o, n, n, n, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 25, 25, 26, 26, 27, 28, 28, 29 }, aid2 { 8, 12, 13, 19, 16, 17, 24, 14, 15, 18, 18, 27, 21, 24, 51, 9, 13, 30, 10, 31, 32, 11, 33, 34, 12, 35, 36, 37, 38, 39, 40, 16, 41, 42, 17, 43, 44, 45, 46, 47, 48, 20, 21, 23, 22, 49, 26, 24, 25, 28, 50, 27, 52, 29, 53, 54, 29, 55, 56 }, order { single, single, single, single, single, single, double, single, single, single, 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, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 1, top 13, bottom 9, below 30, parity counterclockwise, 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, 54, 55, 56 }, conformers { { x { { 4784, 10, -4 }, { 24292, 10, -4 }, { -517, 10, -2 }, { 18762, 10, -4 }, { -32834, 10, -4 }, { -29814, 10, -4 }, { 17316, 10, -4 }, { 12076, 10, -4 }, { 4613, 10, -4 }, { -9585, 10, -4 }, { -16662, 10, -4 }, { -8112, 10, -4 }, { 25859, 10, -4 }, { -33484, 10, -4 }, { -45153, 10, -4 }, { -39124, 10, -4 }, { -50162, 10, -4 }, { -24381, 10, -4 }, { 33894, 10, -4 }, { -1083, 10, -3 }, { 30551, 10, -4 }, { -2303, 10, -4 }, { 4715, 10, -3 }, { 12328, 10, -4 }, { -7515, 10, -4 }, { 40464, 10, -4 }, { -21216, 10, -4 }, { 57065, 10, -4 }, { 53722, 10, -4 }, { 13271, 10, -4 }, { 9969, 10, -4 }, { 3887, 10, -4 }, { -9219, 10, -4 }, { -15225, 10, -4 }, { -1836, 10, -3 }, { -26399, 10, -4 }, { -6984, 10, -4 }, { -12864, 10, -4 }, { 30923, 10, -4 }, { 31886, 10, -4 }, { -23677, 10, -4 }, { -40032, 10, -4 }, { -52749, 10, -4 }, { -43425, 10, -4 }, { -40739, 10, -4 }, { -32226, 10, -4 }, { -43392, 10, -4 }, { -59941, 10, -4 }, { -7213, 10, -4 }, { 49897, 10, -4 }, { 1089, 10, -3 }, { -122, 10, -3 }, { 38732, 10, -4 }, { -25781, 10, -4 }, { 67384, 10, -4 }, { 61451, 10, -4 } }, y { { -19723, 10, -4 }, { -16169, 10, -4 }, { -1146, 10, -3 }, { 34242, 10, -4 }, { 631, 10, -3 }, { 26228, 10, -4 }, { 10889, 10, -4 }, { -30942, 10, -4 }, { -37159, 10, -4 }, { -41024, 10, -4 }, { -29252, 10, -4 }, { -23406, 10, -4 }, { -2602, 10, -3 }, { 4151, 10, -4 }, { 3141, 10, -4 }, { -9716, 10, -4 }, { -10674, 10, -4 }, { 16161, 10, -4 }, { -6382, 10, -4 }, { 14922, 10, -4 }, { 7064, 10, -4 }, { 24641, 10, -4 }, { -10044, 10, -4 }, { 23803, 10, -4 }, { 35152, 10, -4 }, { 1685, 10, -3 }, { 35486, 10, -4 }, { -259, 10, -4 }, { 13188, 10, -4 }, { -38326, 10, -4 }, { -4595, 10, -3 }, { -29972, 10, -4 }, { -49463, 10, -4 }, { -44354, 10, -4 }, { -21515, 10, -4 }, { -32376, 10, -4 }, { -30486, 10, -4 }, { -14381, 10, -4 }, { -21743, 10, -4 }, { -343, 10, -2 }, { 5041, 10, -4 }, { 11799, 10, -4 }, { 10695, 10, -4 }, { 3232, 10, -4 }, { -10896, 10, -4 }, { -17616, 10, -4 }, { -18584, 10, -4 }, { -12561, 10, -4 }, { 6651, 10, -4 }, { -20469, 10, -4 }, { 3046, 10, -4 }, { 42914, 10, -4 }, { 2746, 10, -3 }, { 43467, 10, -4 }, { -3107, 10, -4 }, { 20798, 10, -4 } }, z { { -15032, 10, -4 }, { 4316, 10, -4 }, { 15079, 10, -4 }, { -1219, 10, -4 }, { 4207, 10, -4 }, { -8211, 10, -4 }, { 1077, 10, -4 }, { -994, 10, -3 }, { 1888, 10, -4 }, { -2143, 10, -4 }, { -876, 10, -3 }, { -19922, 10, -4 }, { -5747, 10, -4 }, { 18702, 10, -4 }, { -3149, 10, -4 }, { 21597, 10, -4 }, { 909, 10, -4 }, { -1006, 10, -4 }, { 4992, 10, -4 }, { 1602, 10, -4 }, { 339, 10, -3 }, { -3517, 10, -4 }, { 7317, 10, -4 }, { -1025, 10, -4 }, { -10979, 10, -4 }, { 4116, 10, -4 }, { -13022, 10, -4 }, { 8041, 10, -4 }, { 6441, 10, -4 }, { -1797, 10, -3 }, { 5641, 10, -4 }, { 10147, 10, -4 }, { -9139, 10, -4 }, { 6639, 10, -4 }, { -1189, 10, -4 }, { -1266, 10, -3 }, { -28215, 10, -4 }, { -23898, 10, -4 }, { -145, 10, -2 }, { -1851, 10, -4 }, { 23491, 10, -4 }, { 23058, 10, -4 }, { -787, 10, -4 }, { -13976, 10, -4 }, { 32359, 10, -4 }, { 18413, 10, -4 }, { -246, 10, -3 }, { -3635, 10, -4 }, { 7611, 10, -4 }, { 8672, 10, -4 }, { 395, 10, -4 }, { -15195, 10, -4 }, { 3055, 10, -4 }, { -18784, 10, -4 }, { 9875, 10, -4 }, { 7027, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0313315400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 983356, 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 { 50752, 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 { "10675989 125 16393802822657523607", "1100329 8 18196649811822695916", "11014199 57 17762332918068583474", "11488393 25 17699577948532409870", "11513181 2 17489602172613296119", "11828532 37 16880495932802961467", "12422481 6 18342464754607070499", "13140716 1 18125437768038607404", "13402501 40 18408041797246296307", "1361 2 18267570343877280125", "138480 1 16971945196401548118", "14117953 113 18411139151914678679", "14840074 17 18339085989718698669", "14866123 147 18340474643578748174", "16112460 7 18129101298101989296", "17138139 8 17340072976064644252", "19591789 44 18340200766219336054", "20261772 1 18412543245316597448", "20764821 26 17977948986304701279", "21796203 349 17974603399918035504", "22113638 7 18265897045639595701", "23559900 14 17689703174436341976", "3052486 1 18123206846271795878", "338550 245 18336263552371621740", "373842 8 17977670037070214419", "4403749 210 18263904593817512200", "463206 1 18265334099918091657", "469060 322 18267566044282577575", "484989 97 18124607384359523014", "5309563 4 18335142016246568673", "6287921 2 17630909122234682271", "6438718 38 17845647191992532878", "6669772 16 17829314797535054437", "9709674 26 17977659806183405740" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55839, 10, -2 }, { 1027, 10, -2 }, { 545, 10, -2 }, { 147, 10, -2 }, { 352, 10, -2 }, { 129, 10, -2 }, { -2, 10, -1 }, { -75, 10, -2 }, { -505, 10, -2 }, { -9, 10, -1 }, { 244, 10, -2 }, { -145, 10, -2 }, { 42, 10, -2 }, { 114, 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 { 1188787, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3078, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 71, 88, 60, 81, 101, 96, 87, 104, 76, 115, 69, 33, 108, 139, 129, 57, 75, 119, 64, 94, 89, 106, 39, 78, 134, 145, 143, 128, 126, 105, 121, 97, 62, 28, 82, 70, 124, 85, 92, 90, 40, 116, 99, 111, 35, 12, 123, 68, 54, 113, 34, 47, 136, 98, 79, 31, 22, 29, 73, 48, 120, 117, 2, 53, 137, 144, 16, 9, 45, 50, 65, 102, 41, 25, 49, 133, 114, 125, 100, 38, 141, 93, 27, 51, 112, 122, 95, 83, 42, 56, 18, 109, 17, 135, 142, 107, 46, 55, 61, 74, 67, 59, 66, 132, 13, 52, 86, 26, 30, 77, 130, 110, 80, 24, 32, 21, 138, 14, 84, 36, 146, 91, 140, 43, 118, 103, 19, 37, 63, 3, 23, 44, 6, 11, 58, 147, 5, 10, 8, 15, 20, 72, 127, 7, 131, 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 { "34", "1 -0.56", "12 0.28", "13 0.28", "14 0.37", "15 0.37", "16 0.28", "17 0.28", "18 0.41", "19 0.08", "2 -0.36", "20 -0.15", "21 0.12", "22 0.09", "23 -0.15", "24 0.54", "25 -0.15", "26 -0.15", "27 0.16", "28 -0.15", "29 -0.15", "3 -0.56", "4 -0.57", "49 0.15", "5 -0.84", "50 0.15", "51 0.37", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.62", "7 -0.55", "8 0.28" } }, { 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 { 94, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "3 5 6 18 cation", "6 1 8 9 10 11 12 rings", "6 19 21 23 26 28 29 rings", "6 3 5 14 15 16 17 rings", "6 6 18 20 22 25 27 rings" } } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }