PC-Compounds ::= { { id { id cid 24793603 }, 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 }, element { cl, cl, s, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 22, 22, 23, 23, 24, 25, 25, 26, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 31, 31, 32, 33, 34, 34, 34 }, aid2 { 17, 20, 21, 26, 8, 10, 11, 8, 12, 9, 21, 41, 21, 25, 9, 14, 35, 12, 15, 13, 36, 37, 16, 18, 19, 38, 39, 40, 17, 42, 20, 43, 20, 22, 44, 23, 45, 24, 46, 24, 47, 28, 26, 27, 48, 29, 30, 49, 50, 51, 32, 52, 33, 53, 32, 33, 34, 54, 55, 56, 57, 58 }, order { single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 6, top 8, bottom 14, below 35, 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, 56, 57, 58 }, conformers { { x { { -4633, 10, -3 }, { -50079, 10, -4 }, { 14914, 10, -4 }, { -21022, 10, -4 }, { -23565, 10, -4 }, { -3431, 10, -4 }, { 10161, 10, -4 }, { -18563, 10, -4 }, { -11102, 10, -4 }, { -2808, 10, -3 }, { -16928, 10, -4 }, { -2954, 10, -3 }, { -2378, 10, -4 }, { -19893, 10, -4 }, { -33157, 10, -4 }, { -36448, 10, -4 }, { -40003, 10, -4 }, { 2605, 10, -4 }, { 6089, 10, -4 }, { -41632, 10, -4 }, { 651, 10, -3 }, { 16059, 10, -4 }, { 19542, 10, -4 }, { 24527, 10, -4 }, { 20356, 10, -4 }, { 24292, 10, -4 }, { 26404, 10, -4 }, { 38913, 10, -4 }, { 40058, 10, -4 }, { 18632, 10, -4 }, { 3817, 10, -3 }, { 45941, 10, -4 }, { 24516, 10, -4 }, { 44463, 10, -4 }, { -3798, 10, -4 }, { -19293, 10, -4 }, { -23107, 10, -4 }, { -27109, 10, -4 }, { -13774, 10, -4 }, { -25555, 10, -4 }, { -5728, 10, -4 }, { -31832, 10, -4 }, { -37667, 10, -4 }, { -381, 10, -3 }, { 2344, 10, -4 }, { 19827, 10, -4 }, { 26045, 10, -4 }, { 31938, 10, -4 }, { 44848, 10, -4 }, { 40362, 10, -4 }, { 42753, 10, -4 }, { 46283, 10, -4 }, { 7972, 10, -4 }, { 56587, 10, -4 }, { 18358, 10, -4 }, { 52899, 10, -4 }, { 37321, 10, -4 }, { 48074, 10, -4 } }, y { { -34521, 10, -4 }, { -34172, 10, -4 }, { 24752, 10, -4 }, { 10198, 10, -4 }, { 10501, 10, -4 }, { 30951, 10, -4 }, { 11726, 10, -4 }, { 16827, 10, -4 }, { 29571, 10, -4 }, { -1163, 10, -4 }, { 1438, 10, -3 }, { -745, 10, -4 }, { 11645, 10, -4 }, { 42165, 10, -4 }, { -11455, 10, -4 }, { -11127, 10, -4 }, { -21707, 10, -4 }, { -1346, 10, -4 }, { 22101, 10, -4 }, { -21565, 10, -4 }, { 22185, 10, -4 }, { -3878, 10, -4 }, { 19568, 10, -4 }, { 6578, 10, -4 }, { 5184, 10, -4 }, { 10752, 10, -4 }, { -6673, 10, -4 }, { 3872, 10, -4 }, { -686, 10, -3 }, { -18016, 10, -4 }, { -29733, 10, -4 }, { -1839, 10, -3 }, { -29548, 10, -4 }, { -42057, 10, -4 }, { 30082, 10, -4 }, { 25031, 10, -4 }, { 9269, 10, -4 }, { 42818, 10, -4 }, { 51252, 10, -4 }, { 42047, 10, -4 }, { 3872, 10, -3 }, { -11509, 10, -4 }, { -1094, 10, -3 }, { -9655, 10, -4 }, { 32267, 10, -4 }, { -14039, 10, -4 }, { 27798, 10, -4 }, { 7458, 10, -4 }, { 5138, 10, -4 }, { -6326, 10, -4 }, { 1067, 10, -3 }, { 1893, 10, -4 }, { -18039, 10, -4 }, { -18414, 10, -4 }, { -38324, 10, -4 }, { -39581, 10, -4 }, { -47772, 10, -4 }, { -48427, 10, -4 } }, z { { -1607, 10, -3 }, { 15937, 10, -4 }, { 34921, 10, -4 }, { -7979, 10, -4 }, { 14099, 10, -4 }, { 16491, 10, -4 }, { 13105, 10, -4 }, { 3722, 10, -4 }, { 4124, 10, -4 }, { -4951, 10, -4 }, { -21196, 10, -4 }, { 8886, 10, -4 }, { -24091, 10, -4 }, { 2787, 10, -4 }, { -12887, 10, -4 }, { 15359, 10, -4 }, { -6278, 10, -4 }, { -23092, 10, -4 }, { -27769, 10, -4 }, { 7593, 10, -4 }, { 20181, 10, -4 }, { -25769, 10, -4 }, { -30445, 10, -4 }, { -29446, 10, -4 }, { 19741, 10, -4 }, { 31729, 10, -4 }, { 1439, 10, -3 }, { -32305, 10, -4 }, { 11541, 10, -4 }, { 12042, 10, -4 }, { 3996, 10, -4 }, { 6346, 10, -4 }, { 6846, 10, -4 }, { -1558, 10, -4 }, { -3966, 10, -4 }, { -22191, 10, -4 }, { -28661, 10, -4 }, { 11015, 10, -4 }, { 2967, 10, -4 }, { -6582, 10, -4 }, { 22633, 10, -4 }, { -23652, 10, -4 }, { 2615, 10, -3 }, { -20328, 10, -4 }, { -28619, 10, -4 }, { -24947, 10, -4 }, { -33285, 10, -4 }, { 38631, 10, -4 }, { -23196, 10, -4 }, { -36032, 10, -4 }, { -39985, 10, -4 }, { 13248, 10, -4 }, { 14203, 10, -4 }, { 4166, 10, -4 }, { 507, 10, -3 }, { -8092, 10, -4 }, { -7583, 10, -4 }, { 6577, 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 "017A520300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 745817, 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 { 40707, 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 14532413556135779962", "10721379 63 16371557245716780437", "107951 10 17479165371697237409", "11421498 54 18195273167514509478", "11552529 35 18194108634361528046", "11607047 403 16195085770812962735", "11763715 3 18341327868506232839", "12047536 79 17916599781783221947", "12156800 1 17771095733367099480", "12633257 1 17275103968141064051", "13383661 66 16527562663820051306", "133893 2 16443647747408872436", "13636023 20 16662043853866952199", "13726171 33 17489044660542112952", "14040221 304 11316264559745157395", "14279260 333 14929306626831436890", "15064986 96 16702303476855033115", "15484559 13 15868295504874313237", "15721738 202 17968957356217056106", "16090146 7 17899134924007089005", "19026451 147 17386005143076835794", "20775530 9 18261386720078408307", "21796203 349 17132112459996101738", "35225 105 17046819760435662292", "469060 322 16309577839493334872", "57527452 28 17473556754299123561", "6669772 16 17544486709148256348" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 68737, 10, -2 }, { 882, 10, -2 }, { 498, 10, -2 }, { 403, 10, -2 }, { 436, 10, -2 }, { 13, 10, -1 }, { -137, 10, -2 }, { 1175, 10, -2 }, { 75, 10, -2 }, { 44, 10, -2 }, { 128, 10, -2 }, { -331, 10, -2 }, { -276, 10, -2 }, { -27, 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 { 1483271, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 384, 10, 0 } } } } }, 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, 131, 533, 88, 248, 140, 53, 437, 44, 213, 164, 243, 56, 456, 27, 511, 385, 195, 295, 187, 82, 432, 465, 12, 134, 544, 209, 536, 128, 333, 271, 2, 446, 78, 377, 237, 180, 422, 337, 98, 185, 351, 99, 405, 387, 418, 382, 68, 228, 307, 4, 95, 37, 349, 30, 423, 137, 104, 74, 50, 329, 102, 518, 403, 10, 135, 215, 388, 57, 373, 154, 314, 335, 410, 492, 389, 43, 19, 407, 315, 116, 257, 23, 264, 54, 391, 58, 291, 38, 41, 398, 153, 216, 546, 93, 313, 31, 26, 39, 16, 463, 143, 152, 22, 166, 188, 40, 167, 115, 278, 404, 136, 420, 66, 506, 182, 281, 392, 147, 170, 259, 127, 413, 132, 334, 369, 457, 178, 108, 80, 325, 347, 393, 3, 370, 33, 122, 121, 231, 268, 110, 61, 101, 528, 197, 81, 59, 47, 151, 60, 20, 202, 9, 274, 46, 200, 289, 36, 29, 402, 138, 210, 91, 34, 7, 502, 103, 468, 87, 303, 42, 144, 83, 107, 24, 55, 113, 6, 18, 11, 126, 149, 411, 15, 539, 8, 71, 49, 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 { "45", "1 -0.18", "10 -0.15", "11 0.4", "12 0.23", "13 -0.14", "15 -0.15", "16 -0.15", "17 0.18", "18 -0.15", "19 -0.15", "2 -0.18", "20 0.18", "21 0.46", "22 -0.15", "23 -0.15", "24 -0.14", "25 0.17", "26 -0.11", "27 0.05", "28 0.14", "29 -0.15", "3 -0.08", "30 -0.15", "31 -0.14", "32 -0.15", "33 -0.15", "34 0.14", "4 0.05", "41 0.4", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.57", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "6 -0.85", "7 -0.57", "8 0.01", "9 0.55" } }, { 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 { "8", "1 6 donor", "3 4 5 8 cation", "3 6 7 21 cation", "5 3 7 21 25 26 rings", "5 4 5 8 10 12 rings", "6 10 12 15 16 17 20 rings", "6 13 18 19 22 23 24 rings", "6 27 29 30 31 32 33 rings" } } }, count { heavy-atom 34, 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 } } }