PC-Compounds ::= { { id { id cid 22195998 }, 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, o, o, 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, 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, 4, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 25, 26, 26, 26, 29, 29, 29, 30, 30, 30 }, aid2 { 20, 25, 17, 23, 18, 27, 29, 28, 30, 27, 28, 11, 12, 15, 13, 14, 16, 18, 20, 43, 13, 31, 32, 14, 33, 34, 35, 36, 37, 38, 17, 39, 40, 18, 41, 42, 19, 21, 44, 22, 23, 45, 24, 27, 46, 25, 26, 28, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, order { single, single, 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, single, single, double, double, single, single, single, single, double, 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 }, conformers { { x { { -27196, 10, -4 }, { 64008, 10, -4 }, { -268, 10, -3 }, { -27043, 10, -4 }, { -4124, 10, -3 }, { -4774, 10, -3 }, { -6193, 10, -3 }, { 47351, 10, -4 }, { 20264, 10, -4 }, { -14222, 10, -4 }, { 36659, 10, -4 }, { 44581, 10, -4 }, { 23027, 10, -4 }, { 30951, 10, -4 }, { 60339, 10, -4 }, { 7271, 10, -4 }, { 63565, 10, -4 }, { -3631, 10, -4 }, { 6614, 10, -3 }, { -25985, 10, -4 }, { 68434, 10, -4 }, { -36788, 10, -4 }, { 67023, 10, -4 }, { -4657, 10, -3 }, { -4263, 10, -3 }, { -59493, 10, -4 }, { -37933, 10, -4 }, { -49515, 10, -4 }, { -2752, 10, -3 }, { -47495, 10, -4 }, { 36392, 10, -4 }, { 38119, 10, -4 }, { 52281, 10, -4 }, { 44829, 10, -4 }, { 15626, 10, -4 }, { 22853, 10, -4 }, { 29108, 10, -4 }, { 31206, 10, -4 }, { 68243, 10, -4 }, { 60676, 10, -4 }, { 7115, 10, -4 }, { 5047, 10, -4 }, { -13599, 10, -4 }, { 66383, 10, -4 }, { 70814, 10, -4 }, { 678, 10, -2 }, { -66102, 10, -4 }, { -57909, 10, -4 }, { -64837, 10, -4 }, { -18252, 10, -4 }, { -28246, 10, -4 }, { -35966, 10, -4 }, { -53492, 10, -4 }, { -53686, 10, -4 }, { -39638, 10, -4 } }, y { { -10558, 10, -4 }, { -1118, 10, -4 }, { -4234, 10, -4 }, { 30912, 10, -4 }, { -35694, 10, -4 }, { 26719, 10, -4 }, { -25846, 10, -4 }, { 5747, 10, -4 }, { 10855, 10, -4 }, { 12188, 10, -4 }, { -4072, 10, -4 }, { 1376, 10, -3 }, { 2847, 10, -4 }, { 20682, 10, -4 }, { -873, 10, -4 }, { 17463, 10, -4 }, { -8523, 10, -4 }, { 6986, 10, -4 }, { -21607, 10, -4 }, { 5455, 10, -4 }, { -22592, 10, -4 }, { 9619, 10, -4 }, { -9861, 10, -4 }, { -691, 10, -4 }, { -12205, 10, -4 }, { 798, 10, -4 }, { 22821, 10, -4 }, { -24649, 10, -4 }, { 44178, 10, -4 }, { -48507, 10, -4 }, { -11468, 10, -4 }, { -9556, 10, -4 }, { 21484, 10, -4 }, { 7516, 10, -4 }, { -5067, 10, -4 }, { 9163, 10, -4 }, { 2616, 10, -3 }, { 28063, 10, -4 }, { 6603, 10, -4 }, { -7653, 10, -4 }, { 24509, 10, -4 }, { 23047, 10, -4 }, { 21775, 10, -4 }, { -29578, 10, -4 }, { -3147, 10, -3 }, { -5591, 10, -4 }, { 7636, 10, -4 }, { 473, 10, -3 }, { -8634, 10, -4 }, { 49285, 10, -4 }, { 43804, 10, -4 }, { 4967, 10, -3 }, { -48832, 10, -4 }, { -50603, 10, -4 }, { -56077, 10, -4 } }, z { { 7757, 10, -4 }, { -15841, 10, -4 }, { 17855, 10, -4 }, { -8191, 10, -4 }, { 2835, 10, -4 }, { -17114, 10, -4 }, { 2071, 10, -4 }, { 6836, 10, -4 }, { 15555, 10, -4 }, { 5583, 10, -4 }, { 4647, 10, -4 }, { 1882, 10, -3 }, { 3565, 10, -4 }, { 17725, 10, -4 }, { 7905, 10, -4 }, { 14502, 10, -4 }, { -464, 10, -3 }, { 1299, 10, -3 }, { -6855, 10, -4 }, { 2186, 10, -4 }, { -20786, 10, -4 }, { -4928, 10, -4 }, { -25798, 10, -4 }, { -593, 10, -3 }, { 525, 10, -4 }, { -1309, 10, -3 }, { -10611, 10, -4 }, { 1825, 10, -4 }, { -13563, 10, -4 }, { 4168, 10, -4 }, { 12768, 10, -4 }, { -4726, 10, -4 }, { 19979, 10, -4 }, { 27856, 10, -4 }, { 202, 10, -3 }, { -5429, 10, -4 }, { 27046, 10, -4 }, { 9593, 10, -4 }, { 9349, 10, -4 }, { 16534, 10, -4 }, { 6093, 10, -4 }, { 23674, 10, -4 }, { 2274, 10, -4 }, { 432, 10, -4 }, { -26465, 10, -4 }, { -3569, 10, -3 }, { -7662, 10, -4 }, { -23189, 10, -4 }, { -14419, 10, -4 }, { -10821, 10, -4 }, { -24472, 10, -4 }, { -93, 10, -2 }, { 13312, 10, -4 }, { -4602, 10, -4 }, { 4831, 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 "0152AF1E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 699128, 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 { 50749, 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 67 10807939271561033517", "10883706 89 9294468048931732284", "11056379 131 18334005099875173377", "11315621 246 18333726918790154253", "117089 54 17976828914949314811", "11796584 16 18339070511299928386", "12342043 65 18201718513071301393", "13383668 40 18059584516943691159", "13690498 29 18335425672718479903", "13782708 43 18201437012488485670", "14444916 359 18411707548235245459", "14556957 393 15864337052202473263", "15064981 194 18187931634467778861", "15183329 4 17095527258479527966", "15230672 131 18264485074957179627", "15530120 55 17896060835519246966", "15950262 2 13047034206929369487", "21033650 10 18041565741124426528", "21599406 157 18337401465665878182", "21682296 61 17846781823214394847", "22061861 79 18060414712283381968", "22122407 14 13840537411355094101", "22393880 68 18410003317516521178", "2303208 19 18272652355144801146", "23081809 10 17022617555588291448", "23559900 14 18341039804833451625", "24771750 20 17686888425001434925", "249057 25 16588292866278561288", "25122255 55 18201444700717471794", "255183 451 17975412727187605711", "2748736 6 12396300409055581158", "2838139 119 15719392807322400716", "312425 54 11887958727156505932", "3610482 184 17458632155309758904", "3663271 9 12319445577197948374", "4258327 124 14562535085215726139", "44880168 125 17916862543039225511", "44880568 143 18408324359430871516", "46194498 28 18340199800000037160", "58902169 19 17168427074087375166", "6608658 132 17313941892461854876" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57108, 10, -2 }, { 2029, 10, -2 }, { 449, 10, -2 }, { 198, 10, -2 }, { 2391, 10, -2 }, { 17, 10, -1 }, { 52, 10, -2 }, { 1392, 10, -2 }, { 1012, 10, -2 }, { -859, 10, -2 }, { 91, 10, -2 }, { 28, 10, -1 }, { -68, 10, -2 }, { 588, 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 { 1196066, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3256, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 174, 82, 207, 24, 19, 196, 218, 183, 264, 267, 132, 261, 172, 111, 255, 156, 88, 33, 217, 107, 237, 37, 136, 254, 131, 144, 70, 186, 243, 162, 234, 143, 89, 94, 251, 233, 80, 173, 149, 214, 178, 90, 72, 102, 98, 212, 147, 256, 42, 103, 244, 247, 177, 87, 229, 206, 210, 47, 230, 135, 50, 71, 203, 164, 73, 124, 122, 239, 106, 48, 52, 127, 209, 158, 199, 130, 227, 185, 228, 133, 85, 268, 238, 195, 64, 83, 194, 180, 31, 120, 56, 246, 40, 148, 263, 3, 99, 171, 182, 213, 22, 231, 215, 259, 170, 175, 104, 116, 192, 235, 169, 260, 208, 187, 240, 68, 119, 77, 219, 160, 91, 153, 34, 75, 241, 242, 189, 202, 32, 201, 63, 266, 236, 54, 110, 109, 151, 232, 142, 28, 138, 67, 25, 78, 84, 161, 118, 123, 125, 258, 248, 100, 39, 53, 197, 257, 126, 216, 69, 181, 44, 5, 150, 93, 226, 188, 113, 30, 6, 86, 262, 159, 92, 112, 76, 117, 184, 134, 51, 252, 115, 35, 146, 204, 74, 253, 58, 221, 17, 193, 81, 265, 66, 97, 45, 79, 190, 155, 250, 108, 59, 57, 26, 205, 8, 249, 220, 10, 191, 176, 60, 225, 46, 179, 154, 245, 152, 55, 18, 114, 200, 16, 141, 21, 211, 62, 167, 222, 105, 168, 38, 61, 36, 29, 145, 166, 129, 198, 23, 15, 139, 121, 128, 13, 137, 4, 95, 223, 12, 49, 101, 140, 163, 224, 2, 20, 157, 165, 9, 11, 7, 96, 43, 65, 41, 27, 14 } } } } }, 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 -0.49", "11 0.27", "12 0.27", "13 0.27", "14 0.27", "15 0.45", "16 0.33", "17 -0.04", "18 0.57", "19 -0.15", "2 -0.28", "20 0.1", "21 -0.15", "22 -0.09", "23 -0.01", "24 -0.18", "25 -0.05", "26 0.18", "27 0.81", "28 0.81", "29 0.28", "3 -0.57", "30 0.28", "4 -0.43", "43 0.37", "44 0.15", "45 0.15", "46 0.15", "5 -0.43", "6 -0.57", "7 -0.57", "8 -0.81", "9 -0.81" } }, { 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 { 112, 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 10 donor", "1 2 acceptor", "1 3 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 cation", "1 9 cation", "5 1 20 22 24 25 rings", "5 2 17 19 21 23 rings", "6 8 9 11 12 13 14 rings" } } }, count { heavy-atom 30, 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 } } }