PC-Compounds ::= { { id { id cid 16010689 }, 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 }, element { s, 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 } }, bonds { aid1 { 1, 1, 1, 1, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 27, 28, 29, 29, 29 }, aid2 { 2, 3, 5, 13, 12, 8, 10, 12, 16, 37, 14, 26, 9, 12, 30, 11, 31, 32, 11, 33, 34, 35, 36, 14, 15, 17, 18, 38, 20, 21, 19, 22, 19, 39, 40, 23, 27, 24, 41, 28, 42, 25, 43, 25, 44, 29, 28, 45, 46, 47, 48, 49, 50, 51, 52 }, order { double, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 12, 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 }, conformers { { x { { 16722, 10, -4 }, { 5771, 10, -4 }, { 24463, 10, -4 }, { -14326, 10, -4 }, { 11297, 10, -4 }, { -18379, 10, -4 }, { 10587, 10, -4 }, { -624, 10, -4 }, { 2683, 10, -4 }, { 21507, 10, -4 }, { 13374, 10, -4 }, { -11876, 10, -4 }, { 27973, 10, -4 }, { 23506, 10, -4 }, { 41226, 10, -4 }, { -2933, 10, -3 }, { 32943, 10, -4 }, { 50466, 10, -4 }, { 4635, 10, -3 }, { -35057, 10, -4 }, { -34538, 10, -4 }, { 28528, 10, -4 }, { -45988, 10, -4 }, { -45469, 10, -4 }, { -51194, 10, -4 }, { 6733, 10, -4 }, { -29687, 10, -4 }, { 15222, 10, -4 }, { -62881, 10, -4 }, { -2713, 10, -4 }, { 6953, 10, -4 }, { -5924, 10, -4 }, { 26869, 10, -4 }, { 28587, 10, -4 }, { 8838, 10, -4 }, { 19436, 10, -4 }, { -14842, 10, -4 }, { 44626, 10, -4 }, { 60831, 10, -4 }, { 53664, 10, -4 }, { -30811, 10, -4 }, { 35439, 10, -4 }, { -50475, 10, -4 }, { -49432, 10, -4 }, { -3781, 10, -4 }, { -19497, 10, -4 }, { -29768, 10, -4 }, { -35726, 10, -4 }, { 11637, 10, -4 }, { -69611, 10, -4 }, { -68764, 10, -4 }, { -59458, 10, -4 } }, y { { 9914, 10, -4 }, { 2123, 10, -4 }, { 18736, 10, -4 }, { 2109, 10, -3 }, { 18553, 10, -4 }, { 11913, 10, -4 }, { -17222, 10, -4 }, { 27336, 10, -4 }, { 402, 10, -2 }, { 25895, 10, -4 }, { 36021, 10, -4 }, { 19813, 10, -4 }, { -1368, 10, -4 }, { -13703, 10, -4 }, { 2685, 10, -4 }, { 3591, 10, -4 }, { -2229, 10, -3 }, { -5822, 10, -4 }, { -18292, 10, -4 }, { -391, 10, -3 }, { 2841, 10, -4 }, { -34785, 10, -4 }, { -12161, 10, -4 }, { -5409, 10, -4 }, { -12909, 10, -4 }, { -29371, 10, -4 }, { -3302, 10, -4 }, { -38439, 10, -4 }, { -21729, 10, -4 }, { 29643, 10, -4 }, { 47498, 10, -4 }, { 44912, 10, -4 }, { 19189, 10, -4 }, { 3107, 10, -3 }, { 31286, 10, -4 }, { 44448, 10, -4 }, { 12091, 10, -4 }, { 12384, 10, -4 }, { -2766, 10, -4 }, { -24875, 10, -4 }, { 8223, 10, -4 }, { -41741, 10, -4 }, { -1805, 10, -3 }, { -5933, 10, -4 }, { -31666, 10, -4 }, { -7278, 10, -4 }, { 6983, 10, -4 }, { -9263, 10, -4 }, { -48058, 10, -4 }, { -2224, 10, -3 }, { -17939, 10, -4 }, { -31845, 10, -4 } }, z { { 13149, 10, -4 }, { 18622, 10, -4 }, { 21684, 10, -4 }, { -17097, 10, -4 }, { -459, 10, -4 }, { 4238, 10, -4 }, { 2442, 10, -4 }, { 1133, 10, -4 }, { -6352, 10, -4 }, { -8424, 10, -4 }, { -16309, 10, -4 }, { -5148, 10, -4 }, { 55, 10, -2 }, { 1026, 10, -4 }, { 4245, 10, -4 }, { 1788, 10, -4 }, { -4992, 10, -4 }, { -1692, 10, -4 }, { -6309, 10, -4 }, { 1206, 10, -3 }, { -11131, 10, -4 }, { -9551, 10, -4 }, { 9412, 10, -4 }, { -13779, 10, -4 }, { -3507, 10, -4 }, { -2092, 10, -4 }, { 25991, 10, -4 }, { -8105, 10, -4 }, { -6342, 10, -4 }, { 11635, 10, -4 }, { 642, 10, -4 }, { -11197, 10, -4 }, { -15182, 10, -4 }, { -1867, 10, -4 }, { -2509, 10, -3 }, { -19753, 10, -4 }, { 13761, 10, -4 }, { 7746, 10, -4 }, { -2738, 10, -4 }, { -10944, 10, -4 }, { -1971, 10, -3 }, { -14257, 10, -4 }, { 17378, 10, -4 }, { -23887, 10, -4 }, { -694, 10, -4 }, { 26346, 10, -4 }, { 29749, 10, -4 }, { 32922, 10, -4 }, { -11575, 10, -4 }, { 2284, 10, -4 }, { -14768, 10, -4 }, { -8738, 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 "00F44DC100000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 801502, 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 { 45736, 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 { "11828532 37 17241335814711402595", "12596602 18 16988843908082996259", "12788726 201 17826224095612816121", "13383661 66 17702121200510722886", "13402501 40 18409165510793745587", "1361 2 18338234993446282354", "13989917 61 18194122052541513335", "14747281 78 17241306016348907557", "14863182 85 18268422611001151224", "17138139 8 17052162786052406367", "17357779 13 18334857186430712993", "17492 54 17968957395372759588", "19315092 285 17417517112396016291", "1979834 28 18267858566020655553", "20645477 70 18043524117863400189", "20775530 9 18194972841736873955", "21133410 171 17321219521962754443", "21315764 371 17628914827121347051", "23559900 14 18409439302801665189", "25019877 29 18060418037215596734", "338550 245 18125150795699235927", "3737641 26 18129389193933429446", "4280585 95 18188482489264792730", "46194498 28 18114457980862968301", "463206 1 18127965511417807775", "469060 322 18338245843013681226", "5309563 4 18410853252757714519", "6287921 2 18341334499713931891", "6669772 16 17904498633600794412" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5681, 10, -1 }, { 1038, 10, -2 }, { 476, 10, -2 }, { 168, 10, -2 }, { 1036, 10, -2 }, { 103, 10, -2 }, { -76, 10, -2 }, { -82, 10, -1 }, { 106, 10, -2 }, { -339, 10, -2 }, { 235, 10, -2 }, { 83, 10, -2 }, { 56, 10, -2 }, { 66, 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 { 1230191, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3122, 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 { 2, 9, 37, 126, 204, 161, 35, 60, 193, 70, 156, 153, 78, 110, 65, 152, 66, 180, 104, 141, 86, 140, 181, 61, 92, 85, 212, 176, 11, 222, 185, 112, 144, 76, 217, 50, 159, 33, 188, 184, 71, 100, 102, 123, 7, 164, 175, 189, 75, 42, 87, 138, 166, 209, 219, 132, 192, 67, 220, 216, 72, 205, 131, 84, 57, 20, 95, 99, 172, 202, 154, 106, 83, 187, 201, 93, 39, 145, 117, 21, 150, 118, 207, 214, 73, 109, 125, 165, 136, 59, 174, 40, 107, 88, 179, 79, 19, 97, 173, 155, 74, 177, 34, 200, 178, 139, 135, 137, 45, 26, 16, 64, 206, 15, 91, 25, 157, 89, 98, 113, 130, 49, 115, 56, 133, 108, 32, 168, 122, 28, 199, 105, 160, 27, 48, 171, 148, 8, 94, 194, 38, 114, 51, 62, 149, 10, 80, 190, 197, 208, 183, 53, 58, 47, 12, 63, 158, 31, 90, 23, 146, 1, 81, 44, 195, 186, 215, 120, 96, 121, 17, 46, 124, 218, 116, 82, 101, 143, 103, 182, 142, 18, 147, 69, 22, 43, 68, 134, 191, 119, 210, 221, 52, 167, 169, 111, 54, 129, 128, 24, 13, 163, 14, 162, 196, 41, 170, 198, 55, 4, 3, 36, 127, 77, 213, 203, 211, 30, 151, 5, 29, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 1.45", "10 0.36", "12 0.57", "13 -0.01", "14 0.31", "15 -0.15", "16 0.12", "18 -0.15", "19 -0.15", "2 -0.65", "20 -0.14", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.14", "26 0.16", "27 0.14", "28 -0.15", "29 0.14", "3 -0.65", "37 0.37", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "49 0.15", "5 -0.85", "6 -0.55", "7 -0.62", "8 0.42" } }, { 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 { 6, 10, 0 } }, { 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 4 acceptor", "1 6 donor", "1 7 acceptor", "5 5 8 9 10 11 rings", "6 13 14 15 17 18 19 rings", "6 16 20 21 23 24 25 rings", "6 7 14 17 22 26 28 rings" } } }, count { heavy-atom 29, 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 2 } } }