PC-Compounds ::= { { id { id cid 20176406 }, 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, 57, 58, 59, 60, 61, 62 }, element { s, s, o, o, o, o, n, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 18, 22, 16, 17, 25, 29, 32, 24, 29, 11, 12, 15, 13, 14, 16, 16, 18, 43, 24, 27, 28, 13, 33, 34, 14, 35, 36, 37, 38, 39, 40, 17, 41, 42, 19, 20, 23, 44, 21, 29, 22, 26, 24, 25, 45, 46, 47, 48, 49, 30, 50, 51, 31, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, order { single, single, double, 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, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { -13906, 10, -4 }, { 8336, 10, -4 }, { 60191, 10, -4 }, { -9506, 10, -4 }, { -21587, 10, -4 }, { -30333, 10, -4 }, { 36889, 10, -4 }, { 13776, 10, -4 }, { -5518, 10, -4 }, { -40566, 10, -4 }, { 31198, 10, -4 }, { 34919, 10, -4 }, { 16259, 10, -4 }, { 20059, 10, -4 }, { 51098, 10, -4 }, { 5231, 10, -4 }, { 52708, 10, -4 }, { -13077, 10, -4 }, { 48043, 10, -4 }, { -1998, 10, -3 }, { -26279, 10, -4 }, { -23796, 10, -4 }, { 53023, 10, -4 }, { -28246, 10, -4 }, { 6035, 10, -3 }, { -34547, 10, -4 }, { -49169, 10, -4 }, { -45512, 10, -4 }, { -20666, 10, -4 }, { -45598, 10, -4 }, { -54267, 10, -4 }, { -9526, 10, -4 }, { 32156, 10, -4 }, { 36347, 10, -4 }, { 40255, 10, -4 }, { 3896, 10, -3 }, { 11291, 10, -4 }, { 12595, 10, -4 }, { 1872, 10, -3 }, { 14963, 10, -4 }, { 55206, 10, -4 }, { 56876, 10, -4 }, { -8618, 10, -4 }, { 4185, 10, -3 }, { 51468, 10, -4 }, { 65986, 10, -4 }, { -36855, 10, -4 }, { -29332, 10, -4 }, { -44055, 10, -4 }, { -48254, 10, -4 }, { -59633, 10, -4 }, { -36978, 10, -4 }, { -50989, 10, -4 }, { -35203, 10, -4 }, { -47286, 10, -4 }, { -51912, 10, -4 }, { -4878, 10, -3 }, { -63054, 10, -4 }, { -57744, 10, -4 }, { -10263, 10, -4 }, { -1778, 10, -3 }, { -9, 10, -3 } }, y { { 756, 10, -4 }, { -33864, 10, -4 }, { 7808, 10, -4 }, { -35092, 10, -4 }, { 29665, 10, -4 }, { -29978, 10, -4 }, { 3876, 10, -4 }, { -12145, 10, -4 }, { -24129, 10, -4 }, { 23199, 10, -4 }, { -4091, 10, -4 }, { -2936, 10, -4 }, { -6484, 10, -4 }, { -5313, 10, -4 }, { 6425, 10, -4 }, { -22506, 10, -4 }, { 13943, 10, -4 }, { -14446, 10, -4 }, { 2599, 10, -3 }, { -15152, 10, -4 }, { -2731, 10, -4 }, { 6795, 10, -4 }, { 27568, 10, -4 }, { 20348, 10, -4 }, { 16241, 10, -4 }, { -335, 10, -4 }, { 12977, 10, -4 }, { 36874, 10, -4 }, { -2706, 10, -3 }, { 10458, 10, -4 }, { 40442, 10, -4 }, { -47104, 10, -4 }, { 887, 10, -4 }, { -13766, 10, -4 }, { -12532, 10, -4 }, { 322, 10, -3 }, { 3222, 10, -4 }, { -13078, 10, -4 }, { -10334, 10, -4 }, { 4367, 10, -4 }, { 12596, 10, -4 }, { -2905, 10, -4 }, { -33691, 10, -4 }, { 32888, 10, -4 }, { 35913, 10, -4 }, { 12843, 10, -4 }, { 10272, 10, -4 }, { -3708, 10, -4 }, { -5713, 10, -4 }, { 3635, 10, -4 }, { 16112, 10, -4 }, { 43737, 10, -4 }, { 38129, 10, -4 }, { 7562, 10, -4 }, { 19456, 10, -4 }, { 2506, 10, -4 }, { 39419, 10, -4 }, { 33936, 10, -4 }, { 50786, 10, -4 }, { -44689, 10, -4 }, { -53586, 10, -4 }, { -52326, 10, -4 } }, z { { 10404, 10, -4 }, { 29811, 10, -4 }, { -12889, 10, -4 }, { -1602, 10, -3 }, { -6534, 10, -4 }, { -24124, 10, -4 }, { 11648, 10, -4 }, { 16021, 10, -4 }, { 9515, 10, -4 }, { 5028, 10, -4 }, { 654, 10, -4 }, { 24549, 10, -4 }, { 2841, 10, -4 }, { 27235, 10, -4 }, { 931, 10, -3 }, { 1785, 10, -3 }, { -3509, 10, -4 }, { 285, 10, -3 }, { -7699, 10, -4 }, { -8832, 10, -4 }, { -1184, 10, -3 }, { -2203, 10, -4 }, { -20853, 10, -4 }, { -153, 10, -3 }, { -23545, 10, -4 }, { -23938, 10, -4 }, { 10964, 10, -4 }, { 5978, 10, -4 }, { -16933, 10, -4 }, { 25467, 10, -4 }, { -5857, 10, -4 }, { -23818, 10, -4 }, { -9053, 10, -4 }, { -107, 10, -4 }, { 24698, 10, -4 }, { 32675, 10, -4 }, { 2055, 10, -4 }, { -509, 10, -3 }, { 36842, 10, -4 }, { 28205, 10, -4 }, { 17396, 10, -4 }, { 905, 10, -3 }, { 7968, 10, -4 }, { -2148, 10, -4 }, { -27535, 10, -4 }, { -3211, 10, -3 }, { -25351, 10, -4 }, { -32957, 10, -4 }, { -23183, 10, -4 }, { 5356, 10, -4 }, { 10107, 10, -4 }, { 6282, 10, -4 }, { 15381, 10, -4 }, { 26927, 10, -4 }, { 31483, 10, -4 }, { 29559, 10, -4 }, { -15279, 10, -4 }, { -6418, 10, -4 }, { -5043, 10, -4 }, { -34462, 10, -4 }, { -20732, 10, -4 }, { -22035, 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 "0133DE1600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 909947, 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 { 45672, 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 15942939072629704087", "10794284 68 18194137411465051675", "11049842 53 17914878869174921474", "11720765 8 10663235784413781915", "12788726 201 18195225923017269063", "13828863 39 17968387774929114273", "14187579 7 18122908900312509948", "14395042 70 17411369541191191009", "14790565 3 18187091645689970800", "14840074 17 18259987076251909013", "15021287 119 17751335332543117434", "15968369 153 17977674430404650352", "16991981 162 18268995460616527284", "19319366 153 18187642475149984136", "20693207 138 17059211630412150514", "20771845 171 17983287128891756421", "21033650 10 18340487893631380418", "21458453 9 14563967808833418224", "21756936 100 18187373168279814032", "21772528 278 17386587850475573180", "22122407 14 16952228959597239933", "27425 322 18260555489292779062", "312425 83 18270696371673204868", "3388396 114 17329718029269095484", "3552219 110 17315085595551185387", "3610482 184 18116732866363441572", "38570 142 18187378588597210380", "469060 322 14635714279592674474", "57724786 102 17895193251893137688", "6034566 193 17967531281056315685", "633830 44 18113617872580963346", "6700243 42 17771919500074491014", "7288768 16 17530976803597633376" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62284, 10, -2 }, { 1292, 10, -2 }, { 53, 10, -1 }, { 311, 10, -2 }, { 1238, 10, -2 }, { 143, 10, -2 }, { -8, 10, -2 }, { -1738, 10, -2 }, { 297, 10, -2 }, { -438, 10, -2 }, { 229, 10, -2 }, { 42, 10, -2 }, { 271, 10, -2 }, { -499, 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 { 1283079, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3631, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 208, 113, 134, 78, 201, 12, 135, 75, 180, 79, 106, 112, 169, 25, 125, 150, 182, 195, 18, 122, 77, 186, 119, 174, 26, 108, 107, 90, 13, 148, 74, 94, 198, 129, 16, 153, 95, 149, 27, 196, 89, 99, 197, 190, 68, 126, 111, 65, 59, 207, 137, 41, 103, 19, 124, 29, 161, 50, 178, 177, 63, 139, 170, 158, 49, 109, 179, 193, 154, 40, 187, 163, 202, 168, 57, 175, 184, 61, 87, 128, 114, 91, 51, 173, 10, 7, 210, 165, 133, 100, 30, 53, 33, 121, 81, 117, 162, 140, 116, 176, 71, 35, 205, 212, 86, 123, 82, 132, 204, 138, 43, 185, 85, 83, 118, 211, 142, 96, 206, 58, 44, 88, 160, 105, 37, 9, 70, 147, 141, 14, 39, 67, 159, 166, 181, 73, 101, 152, 213, 164, 189, 34, 157, 42, 172, 143, 183, 145, 115, 97, 5, 2, 155, 17, 31, 92, 66, 192, 11, 136, 102, 209, 156, 84, 93, 24, 76, 48, 131, 52, 130, 15, 127, 194, 203, 23, 56, 120, 104, 98, 110, 69, 171, 60, 188, 199, 167, 22, 45, 28, 151, 144, 3, 80, 146, 191, 200, 21, 4, 6, 55, 72, 54, 20, 46, 62, 8, 47, 64, 32, 38, 36 } } } } }, 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 -0.08", "10 -0.66", "11 0.27", "12 0.27", "13 0.3", "14 0.3", "15 0.45", "16 0.5", "17 -0.04", "18 0.1", "19 -0.15", "2 -0.38", "20 -0.09", "21 -0.18", "22 -0.05", "23 -0.15", "24 0.71", "25 -0.01", "26 0.18", "27 0.3", "28 0.3", "29 0.81", "3 -0.28", "32 0.28", "4 -0.43", "43 0.37", "44 0.15", "45 0.15", "46 0.15", "5 -0.57", "6 -0.57", "7 -0.81", "8 -0.66", "9 -0.49" } }, { 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 { 122, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 9 donor", "5 1 18 20 21 22 rings", "5 3 17 19 23 25 rings", "6 7 8 11 12 13 14 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 5 } } }