PC-Compounds ::= { { id { id cid 66384 }, 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, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 24 }, aid2 { 23, 24, 13, 21, 13, 14, 15, 20, 6, 7, 8, 25, 9, 26, 27, 10, 28, 29, 12, 13, 30, 11, 31, 32, 11, 33, 34, 35, 36, 22, 23, 16, 37, 38, 17, 39, 40, 18, 41, 42, 19, 43, 44, 19, 45, 46, 47, 48, 21, 49, 50, 51, 52, 24, 53, 54, 55 }, order { single, 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, double, 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, single } }, stereo { tetrahedral { center 8, above 5, top 12, bottom 13, below 30, 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, 54, 55 }, conformers { { x { { 44155, 10, -4 }, { -2185, 10, -4 }, { 7707, 10, -4 }, { -39068, 10, -4 }, { 28655, 10, -4 }, { 41215, 10, -4 }, { 19168, 10, -4 }, { 21526, 10, -4 }, { 4823, 10, -3 }, { 2622, 10, -3 }, { 38748, 10, -4 }, { 30446, 10, -4 }, { 8528, 10, -4 }, { -42742, 10, -4 }, { -48472, 10, -4 }, { -53994, 10, -4 }, { -62827, 10, -4 }, { -68156, 10, -4 }, { -70507, 10, -4 }, { -25605, 10, -4 }, { -15026, 10, -4 }, { 36157, 10, -4 }, { 33984, 10, -4 }, { 43844, 10, -4 }, { 31796, 10, -4 }, { 48421, 10, -4 }, { 3854, 10, -3 }, { 10605, 10, -4 }, { 15146, 10, -4 }, { 18772, 10, -4 }, { 56765, 10, -4 }, { 52243, 10, -4 }, { 2895, 10, -3 }, { 19344, 10, -4 }, { 35869, 10, -4 }, { 43909, 10, -4 }, { -45242, 10, -4 }, { -34287, 10, -4 }, { -449, 10, -2 }, { -48539, 10, -4 }, { -52978, 10, -4 }, { -52739, 10, -4 }, { -63004, 10, -4 }, { -68035, 10, -4 }, { -74924, 10, -4 }, { -71215, 10, -4 }, { -68146, 10, -4 }, { -81252, 10, -4 }, { -23793, 10, -4 }, { -24245, 10, -4 }, { -15943, 10, -4 }, { -15853, 10, -4 }, { 34777, 10, -4 }, { 31118, 10, -4 }, { 49297, 10, -4 } }, y { { -35748, 10, -4 }, { -3496, 10, -4 }, { -5099, 10, -4 }, { -4279, 10, -4 }, { 10485, 10, -4 }, { 1244, 10, -3 }, { 2247, 10, -3 }, { -2497, 10, -4 }, { 25624, 10, -4 }, { 35637, 10, -4 }, { 37503, 10, -4 }, { -14614, 10, -4 }, { -4, 10, -1 }, { 8783, 10, -4 }, { -9309, 10, -4 }, { 7632, 10, -4 }, { -11521, 10, -4 }, { 8202, 10, -4 }, { 1472, 10, -4 }, { -3623, 10, -4 }, { -4338, 10, -4 }, { -18674, 10, -4 }, { -23024, 10, -4 }, { -30027, 10, -4 }, { 10024, 10, -4 }, { 4345, 10, -4 }, { 12283, 10, -4 }, { 21542, 10, -4 }, { 22912, 10, -4 }, { -1877, 10, -4 }, { 26977, 10, -4 }, { 25253, 10, -4 }, { 3585, 10, -3 }, { 44001, 10, -4 }, { 38738, 10, -4 }, { 46691, 10, -4 }, { 1603, 10, -3 }, { 13125, 10, -4 }, { -19112, 10, -4 }, { -2766, 10, -4 }, { 15786, 10, -4 }, { -1589, 10, -4 }, { -17701, 10, -4 }, { -17291, 10, -4 }, { 38, 10, -2 }, { 18705, 10, -4 }, { 85, 10, -2 }, { -571, 10, -4 }, { -12132, 10, -4 }, { 5319, 10, -4 }, { 3851, 10, -4 }, { -13856, 10, -4 }, { -13596, 10, -4 }, { -22352, 10, -4 }, { -35234, 10, -4 } }, z { { 5934, 10, -4 }, { 3217, 10, -4 }, { -17502, 10, -4 }, { 2274, 10, -4 }, { -1225, 10, -4 }, { 7372, 10, -4 }, { 159, 10, -4 }, { 2512, 10, -4 }, { 419, 10, -3 }, { -3012, 10, -4 }, { 549, 10, -3 }, { 891, 10, -4 }, { -5335, 10, -4 }, { -3359, 10, -4 }, { 12362, 10, -4 }, { -13638, 10, -4 }, { 7496, 10, -4 }, { -8016, 10, -4 }, { 5442, 10, -4 }, { 8074, 10, -4 }, { -2822, 10, -4 }, { -11515, 10, -4 }, { 11213, 10, -4 }, { -10203, 10, -4 }, { -11752, 10, -4 }, { 5775, 10, -4 }, { 18016, 10, -4 }, { -6613, 10, -4 }, { 10363, 10, -4 }, { 13153, 10, -4 }, { 10929, 10, -4 }, { -6013, 10, -4 }, { -13635, 10, -4 }, { -1316, 10, -4 }, { 16003, 10, -4 }, { 2489, 10, -4 }, { 4498, 10, -4 }, { -8793, 10, -4 }, { 15792, 10, -4 }, { 21183, 10, -4 }, { -20922, 10, -4 }, { -1947, 10, -3 }, { -1561, 10, -4 }, { 15249, 10, -4 }, { -15453, 10, -4 }, { -7118, 10, -4 }, { 13531, 10, -4 }, { 6333, 10, -4 }, { 14785, 10, -4 }, { 14305, 10, -4 }, { -10019, 10, -4 }, { -8218, 10, -4 }, { -20975, 10, -4 }, { 21616, 10, -4 }, { -17948, 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 "0001035000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 333476, 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 { 25373, 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 { "10411042 1 18123470484835433650", "10673678 19 17823719636216705548", "10835480 77 18408599276097528673", "12107183 9 18053674577187771505", "12166972 35 18059573534031696755", "12403259 415 18113899343278128047", "12616971 3 17774997969497151215", "12730499 353 18337115665145364336", "13073987 5 18411707586847467449", "13533116 47 18408046203988444795", "13785724 45 17983587303423299142", "13878862 14 18267563806720972845", "13955234 65 18411982490165376186", "14461889 52 18190180281442477691", "15183329 4 17095809802840369819", "15348495 7 18334015008454454635", "17349148 13 17632581509321568599", "17844677 252 18411705344621220529", "18222031 100 18130225930951300830", "20157964 124 18411980282446683993", "20369508 70 18335702698383677354", "20645477 70 18412548695271802538", "20832881 197 18116152173330667754", "21033648 29 17749110006775715201", "21049683 271 18334867091643299134", "21130935 74 18408611370931345083", "21279426 13 18188765047159246757", "21315764 268 18335134268310339077", "2132832 1 18059017168084169280", "21344244 78 18129931296320870330", "21859007 373 17531790369662451869", "22061861 79 18409730630396572519", "2303208 19 17968106304859086339", "23081809 10 17489871532050980187", "23559900 14 18408321073300212075", "239999 70 18412267220511558106", "244849 19 17896859015834538342", "249999 5 18411980299848261920", "255183 451 18129390302441128630", "3411729 13 18335418019629967168", "3421961 26 18409448051470699138", "4073 2 18115875259878179475", "4144715 1 18260555524322255009", "465052 167 18341335474746153894", "5104073 3 18335430067181869187", "5219985 13 17905610256888722876", "59755656 215 18408605885719959532", "77188 2 18266741273713349522", "8272917 22 18339644537873837136", "9658208 31 17313111860414992203", "9841814 1 18335699400096577834" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48104, 10, -2 }, { 1699, 10, -2 }, { 409, 10, -2 }, { 119, 10, -2 }, { 3445, 10, -2 }, { 153, 10, -2 }, { 21, 10, -2 }, { -123, 10, -2 }, { -102, 10, -2 }, { -1075, 10, -2 }, { -38, 10, -2 }, { 32, 10, -2 }, { -39, 10, -2 }, { 173, 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 { 969508, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2814, 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, 152, 81, 186, 181, 74, 46, 9, 77, 86, 192, 206, 75, 12, 188, 76, 45, 17, 138, 35, 107, 169, 200, 106, 23, 114, 166, 47, 15, 104, 67, 112, 71, 26, 139, 199, 203, 14, 80, 142, 10, 60, 122, 205, 155, 164, 31, 56, 154, 190, 116, 101, 21, 51, 103, 54, 92, 163, 120, 178, 189, 87, 34, 126, 162, 52, 177, 141, 131, 150, 170, 13, 147, 43, 78, 132, 94, 174, 109, 57, 187, 179, 18, 30, 158, 68, 207, 185, 44, 88, 42, 89, 127, 159, 191, 209, 130, 156, 195, 165, 129, 6, 134, 90, 28, 53, 208, 4, 168, 149, 70, 193, 160, 144, 133, 49, 167, 124, 64, 151, 72, 41, 66, 121, 19, 58, 100, 93, 83, 11, 105, 63, 102, 176, 119, 25, 38, 118, 183, 79, 97, 110, 59, 16, 196, 123, 39, 140, 37, 95, 171, 201, 180, 194, 115, 33, 73, 113, 96, 55, 29, 82, 3, 69, 108, 48, 197, 61, 128, 161, 7, 202, 8, 111, 32, 117, 65, 145, 137, 125, 62, 5, 198, 157, 143, 2, 135, 22, 40, 173, 20, 24, 146, 84, 175, 91, 153, 27, 98, 136, 36, 172, 148, 99, 212, 182, 210, 211, 85, 50, 184, 204 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.08", "12 -0.18", "13 0.66", "14 0.27", "15 0.27", "2 -0.43", "20 0.27", "21 0.28", "22 -0.15", "23 -0.11", "24 -0.11", "3 -0.57", "4 -0.81", "53 0.15", "54 0.15", "55 0.15", "8 0.24" } }, { 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 { 96, 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 { "5", "1 3 acceptor", "1 4 cation", "5 1 12 22 23 24 rings", "6 5 6 7 9 10 11 rings", "7 4 14 15 16 17 18 19 rings" } } }, count { heavy-atom 24, 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 } } }