PC-Compounds ::= { { id { id cid 5215987 }, 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 }, element { s, f, 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, 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, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 18, 18, 19, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31 }, aid2 { 17, 22, 32, 12, 20, 7, 12, 42, 14, 18, 20, 8, 9, 33, 10, 34, 35, 11, 36, 37, 11, 38, 39, 40, 41, 13, 15, 16, 15, 17, 43, 19, 44, 19, 23, 45, 46, 47, 21, 22, 24, 25, 26, 27, 28, 48, 29, 49, 30, 50, 31, 51, 29, 52, 53, 32, 54, 32, 55 }, order { 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, double, single, single, double, single, double, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, double, single, double, single, single, double, 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, 50, 51, 52, 53, 54, 55 }, conformers { { x { { -28081, 10, -4 }, { -1543, 10, -4 }, { 32372, 10, -4 }, { -31167, 10, -4 }, { 35535, 10, -4 }, { -12281, 10, -4 }, { 49065, 10, -4 }, { 59236, 10, -4 }, { 5252, 10, -3 }, { 60413, 10, -4 }, { 56507, 10, -4 }, { 27952, 10, -4 }, { 14356, 10, -4 }, { -5818, 10, -4 }, { 743, 10, -3 }, { 8267, 10, -4 }, { -11801, 10, -4 }, { -3702, 10, -4 }, { -4719, 10, -4 }, { -25896, 10, -4 }, { -3466, 10, -3 }, { -3695, 10, -3 }, { -3127, 10, -4 }, { -41628, 10, -4 }, { -46146, 10, -4 }, { -12374, 10, -4 }, { 665, 10, -3 }, { -50712, 10, -4 }, { -52985, 10, -4 }, { -11839, 10, -4 }, { 7186, 10, -4 }, { -2059, 10, -4 }, { 5028, 10, -3 }, { 68943, 10, -4 }, { 56393, 10, -4 }, { 44313, 10, -4 }, { 61135, 10, -4 }, { 53524, 10, -4 }, { 7052, 10, -3 }, { 64737, 10, -4 }, { 4808, 10, -3 }, { 31835, 10, -4 }, { 12076, 10, -4 }, { 13475, 10, -4 }, { -7846, 10, -4 }, { 6428, 10, -4 }, { -9234, 10, -4 }, { -40072, 10, -4 }, { -48046, 10, -4 }, { -19957, 10, -4 }, { 13932, 10, -4 }, { -56057, 10, -4 }, { -60078, 10, -4 }, { -19011, 10, -4 }, { 14805, 10, -4 } }, y { { 6025, 10, -4 }, { -60723, 10, -4 }, { 34046, 10, -4 }, { -11443, 10, -4 }, { 14417, 10, -4 }, { -2613, 10, -4 }, { 17155, 10, -4 }, { 11349, 10, -4 }, { 10126, 10, -4 }, { -3337, 10, -4 }, { -405, 10, -3 }, { 23147, 10, -4 }, { 19063, 10, -4 }, { 6498, 10, -4 }, { 10537, 10, -4 }, { 23623, 10, -4 }, { 1108, 10, -3 }, { -12553, 10, -4 }, { 19605, 10, -4 }, { -2634, 10, -4 }, { 8823, 10, -4 }, { 13102, 10, -4 }, { -25421, 10, -4 }, { 14762, 10, -4 }, { 23398, 10, -4 }, { -35448, 10, -4 }, { -27172, 10, -4 }, { 25051, 10, -4 }, { 29353, 10, -4 }, { -47401, 10, -4 }, { -39126, 10, -4 }, { -49241, 10, -4 }, { 28, 10, -1 }, { 16255, 10, -4 }, { 12514, 10, -4 }, { 10146, 10, -4 }, { 15061, 10, -4 }, { -9449, 10, -4 }, { -7163, 10, -4 }, { -776, 10, -3 }, { -10938, 10, -4 }, { 5237, 10, -4 }, { 8036, 10, -4 }, { 30194, 10, -4 }, { -14637, 10, -4 }, { -9177, 10, -4 }, { 2316, 10, -3 }, { 11446, 10, -4 }, { 26952, 10, -4 }, { -34288, 10, -4 }, { -19392, 10, -4 }, { 29658, 10, -4 }, { 37349, 10, -4 }, { -55294, 10, -4 }, { -40564, 10, -4 } }, z { { -19403, 10, -4 }, { -15379, 10, -4 }, { -8977, 10, -4 }, { 1744, 10, -3 }, { 2954, 10, -4 }, { 6956, 10, -4 }, { 7123, 10, -4 }, { -2619, 10, -4 }, { 20198, 10, -4 }, { 1363, 10, -4 }, { 16128, 10, -4 }, { -4932, 10, -4 }, { -8097, 10, -4 }, { -2122, 10, -4 }, { 526, 10, -4 }, { -19698, 10, -4 }, { -14026, 10, -4 }, { 13495, 10, -4 }, { -22687, 10, -4 }, { 10586, 10, -4 }, { 7311, 10, -4 }, { -5781, 10, -4 }, { 5782, 10, -4 }, { 17933, 10, -4 }, { -8163, 10, -4 }, { 844, 10, -3 }, { -3941, 10, -4 }, { 15486, 10, -4 }, { 2443, 10, -4 }, { 1272, 10, -4 }, { -1111, 10, -3 }, { -8504, 10, -4 }, { 8045, 10, -4 }, { -1187, 10, -4 }, { -13126, 10, -4 }, { 27444, 10, -4 }, { 24866, 10, -4 }, { -4585, 10, -4 }, { -38, 10, -3 }, { 22321, 10, -4 }, { 17425, 10, -4 }, { 5203, 10, -4 }, { 1, 10, 0 }, { -2661, 10, -3 }, { 2346, 10, -3 }, { 15713, 10, -4 }, { -31929, 10, -4 }, { 28172, 10, -4 }, { -18265, 10, -4 }, { 16117, 10, -4 }, { -6045, 10, -4 }, { 23741, 10, -4 }, { 517, 10, -4 }, { 3323, 10, -4 }, { -18714, 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 "004F96F300000010" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1108844, 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 { 40616, 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 { "10319688 77 16763644363022777078", "11049842 53 17973481812189844309", "11112241 14 18202560653121139760", "11488393 25 17903629683979607666", "11524674 6 18409721846697523428", "11552529 35 17979357787207483372", "11582403 64 17489309655053827905", "12422481 6 18040718026349364480", "12788726 201 17760380184984604046", "13004483 165 17619068773166633003", "13165053 137 18043785672465866195", "13165053 68 18343858919305085263", "13692114 37 18411421747957429063", "15064986 96 18263088717033252763", "15420108 30 18409443657481785131", "15664445 248 17481432577727503303", "16110190 28 17894915165683079196", "161222 619 18117831097331391787", "17818456 19 18122632918149986762", "17913733 40 18269855154846311865", "18603816 31 17703495642091010678", "21033648 29 18271516576724189760", "21703447 108 17334211728959567648", "22223350 30 18265074490805215934", "238918 7 18189052010307433701", "38695281 34 18411415077318953643", "4017518 198 18341896273416650390", "44880168 125 18264470842590523858", "5171179 24 17544757824863990741", "532947 4 18267591212537847638", "5385378 56 18196384623768563369", "563151 74 18127429873330045721", "79837 15 18411419557091227771", "9981440 41 18411145719051894225" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63342, 10, -2 }, { 1139, 10, -2 }, { 635, 10, -2 }, { 196, 10, -2 }, { 1096, 10, -2 }, { 1293, 10, -2 }, { 13, 10, -2 }, { -1238, 10, -2 }, { -572, 10, -2 }, { -92, 10, -2 }, { 262, 10, -2 }, { -59, 10, -2 }, { -47, 10, -2 }, { -11, 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 { 1381986, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3469, 10, -1 } } } } }, 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 "2012.02.08" }, value ivec { 16, 31, 1, 77, 48, 41, 37, 72, 42, 14, 73, 56, 26, 70, 60, 78, 68, 4, 57, 7, 54, 61, 38, 9, 44, 76, 65, 29, 59, 24, 51, 74, 21, 53, 79, 64, 55, 43, 39, 30, 2, 40, 75, 67, 62, 25, 52, 32, 15, 71, 69, 36, 22, 46, 5, 35, 58, 10, 18, 63, 20, 34, 11, 50, 28, 17, 47, 6, 27, 66, 8, 19, 23, 3, 13, 33, 45, 49, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.2", "12 0.54", "13 0.09", "14 0.12", "15 -0.15", "16 -0.15", "17 0.1", "18 0.44", "19 -0.15", "2 -0.19", "20 0.54", "21 0.09", "22 0.1", "23 -0.14", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.19", "4 -0.57", "42 0.37", "43 0.15", "44 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.73", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "6 -0.48", "7 0.3" } }, { 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 { 64, 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 { "8", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "5 7 8 9 10 11 rings", "6 13 14 15 16 17 19 rings", "6 21 22 24 25 28 29 rings", "6 23 26 27 30 31 32 rings", "7 1 6 14 17 20 21 22 rings" } } }, count { heavy-atom 32, 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 2 } } }