PC-Compounds ::= { { id { id cid 134070 }, 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, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, element { o, o, o, 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, 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, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30 }, aid2 { 21, 70, 27, 73, 28, 74, 5, 6, 9, 12, 7, 10, 31, 8, 11, 32, 8, 33, 34, 35, 36, 13, 37, 38, 15, 16, 39, 14, 17, 40, 41, 42, 14, 43, 44, 45, 46, 18, 47, 48, 49, 50, 51, 20, 52, 19, 53, 54, 21, 55, 56, 22, 57, 24, 25, 23, 26, 27, 58, 59, 60, 61, 62, 63, 64, 65, 28, 30, 29, 66, 29, 67, 68, 69, 71, 72 }, order { 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, 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, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 9, bottom 6, below 12, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 4, top 10, bottom 7, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 4, top 8, bottom 11, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 5, top 15, bottom 16, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 27, above 2, top 29, bottom 23, below 66, parity counterclockwise, type tetrahedral }, tetrahedral { center 28, above 3, top 29, bottom 26, below 67, parity counterclockwise, type tetrahedral }, planar { left 11, ltop 6, lbottom 14, right 17, rtop 20, rbottom 52, parity any, type planar }, planar { left 20, ltop 17, lbottom 57, right 22, rtop 23, rbottom 26, parity any, type planar } }, 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, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, conformers { { x { { 8485, 10, -3 }, { -57086, 10, -4 }, { -67622, 10, -4 }, { 11021, 10, -4 }, { 24309, 10, -4 }, { 2298, 10, -4 }, { 19881, 10, -4 }, { 5067, 10, -4 }, { 1174, 10, -3 }, { 34851, 10, -4 }, { -11636, 10, -4 }, { 5664, 10, -4 }, { -2276, 10, -4 }, { -1181, 10, -3 }, { 47491, 10, -4 }, { 38271, 10, -4 }, { -22881, 10, -4 }, { 54582, 10, -4 }, { 6666, 10, -3 }, { -36052, 10, -4 }, { 74182, 10, -4 }, { -47319, 10, -4 }, { -47077, 10, -4 }, { 65339, 10, -4 }, { 80427, 10, -4 }, { -60636, 10, -4 }, { -56717, 10, -4 }, { -7079, 10, -3 }, { -70817, 10, -4 }, { -63913, 10, -4 }, { 28517, 10, -4 }, { 6504, 10, -4 }, { 25944, 10, -4 }, { 20883, 10, -4 }, { 3246, 10, -4 }, { -1138, 10, -4 }, { 17201, 10, -4 }, { 16885, 10, -4 }, { 30866, 10, -4 }, { 11308, 10, -4 }, { 6174, 10, -4 }, { -4803, 10, -4 }, { -6703, 10, -4 }, { -1325, 10, -4 }, { -8543, 10, -4 }, { -21502, 10, -4 }, { 54598, 10, -4 }, { 44847, 10, -4 }, { 30918, 10, -4 }, { 47751, 10, -4 }, { 39511, 10, -4 }, { -21677, 10, -4 }, { 47649, 10, -4 }, { 57796, 10, -4 }, { 73742, 10, -4 }, { 63415, 10, -4 }, { -37248, 10, -4 }, { -49952, 10, -4 }, { -37402, 10, -4 }, { 5731, 10, -3 }, { 71232, 10, -4 }, { 60857, 10, -4 }, { 86692, 10, -4 }, { 72853, 10, -4 }, { 87002, 10, -4 }, { -53027, 10, -4 }, { -80918, 10, -4 }, { -77288, 10, -4 }, { -75032, 10, -4 }, { 89778, 10, -4 }, { -73946, 10, -4 }, { -5675, 10, -3 }, { -63251, 10, -4 }, { -6809, 10, -3 } }, y { { 23094, 10, -4 }, { 33296, 10, -4 }, { 8082, 10, -4 }, { -12836, 10, -4 }, { -5015, 10, -4 }, { -1888, 10, -4 }, { 9093, 10, -4 }, { 10481, 10, -4 }, { -24939, 10, -4 }, { -11124, 10, -4 }, { -6882, 10, -4 }, { -17402, 10, -4 }, { -30208, 10, -4 }, { -19232, 10, -4 }, { -2358, 10, -4 }, { -2537, 10, -3 }, { -124, 10, -3 }, { 844, 10, -4 }, { 9985, 10, -4 }, { -6329, 10, -4 }, { 14465, 10, -4 }, { -682, 10, -4 }, { 1186, 10, -3 }, { 22701, 10, -4 }, { 2721, 10, -4 }, { -59, 10, -2 }, { 22516, 10, -4 }, { 4322, 10, -4 }, { 16758, 10, -4 }, { -18812, 10, -4 }, { -4035, 10, -4 }, { 416, 10, -4 }, { 16791, 10, -4 }, { 10509, 10, -4 }, { 19757, 10, -4 }, { 10747, 10, -4 }, { -33384, 10, -4 }, { -22123, 10, -4 }, { -1187, 10, -3 }, { -25909, 10, -4 }, { -9445, 10, -4 }, { -20563, 10, -4 }, { -35145, 10, -4 }, { -37938, 10, -4 }, { -16167, 10, -4 }, { -23981, 10, -4 }, { -734, 10, -3 }, { 7055, 10, -4 }, { -32635, 10, -4 }, { -28552, 10, -4 }, { -26159, 10, -4 }, { 7485, 10, -4 }, { 5846, 10, -4 }, { -8465, 10, -4 }, { 4967, 10, -4 }, { 18941, 10, -4 }, { -15079, 10, -4 }, { 9186, 10, -4 }, { 16753, 10, -4 }, { 16732, 10, -4 }, { 26991, 10, -4 }, { 31167, 10, -4 }, { 6269, 10, -4 }, { -4003, 10, -4 }, { -3065, 10, -4 }, { 26467, 10, -4 }, { 124, 10, -4 }, { 245, 10, -2 }, { 14338, 10, -4 }, { 25886, 10, -4 }, { -22371, 10, -4 }, { -26144, 10, -4 }, { 39958, 10, -4 }, { 76, 10, -4 } }, z { { 385, 10, -3 }, { -1315, 10, -3 }, { 20224, 10, -4 }, { -3757, 10, -4 }, { -5147, 10, -4 }, { 2871, 10, -4 }, { -9667, 10, -4 }, { -5697, 10, -4 }, { 5773, 10, -4 }, { -14266, 10, -4 }, { 5575, 10, -4 }, { -1757, 10, -3 }, { 935, 10, -3 }, { 1435, 10, -3 }, { -15528, 10, -4 }, { -9827, 10, -4 }, { 958, 10, -4 }, { -2305, 10, -4 }, { -467, 10, -3 }, { 3871, 10, -4 }, { 8028, 10, -4 }, { -751, 10, -4 }, { -9124, 10, -4 }, { 17398, 10, -4 }, { 15594, 10, -4 }, { 2245, 10, -4 }, { -3854, 10, -4 }, { 6814, 10, -4 }, { -2135, 10, -4 }, { 547, 10, -4 }, { 4958, 10, -4 }, { 12807, 10, -4 }, { -4766, 10, -4 }, { -20488, 10, -4 }, { -169, 10, -4 }, { -14723, 10, -4 }, { 1574, 10, -4 }, { 15051, 10, -4 }, { -2447, 10, -3 }, { -21501, 10, -4 }, { -25073, 10, -4 }, { -17097, 10, -4 }, { 614, 10, -4 }, { 17073, 10, -4 }, { 24382, 10, -4 }, { 15784, 10, -4 }, { -22255, 10, -4 }, { -20508, 10, -4 }, { -13327, 10, -4 }, { -14331, 10, -4 }, { 1018, 10, -4 }, { -5284, 10, -4 }, { 4497, 10, -4 }, { 2474, 10, -4 }, { -11406, 10, -4 }, { -10147, 10, -4 }, { 10118, 10, -4 }, { -19399, 10, -4 }, { -10244, 10, -4 }, { 21826, 10, -4 }, { 25588, 10, -4 }, { 12074, 10, -4 }, { 23861, 10, -4 }, { 19734, 10, -4 }, { 9008, 10, -4 }, { 5689, 10, -4 }, { 6962, 10, -4 }, { 2177, 10, -4 }, { -1198, 10, -3 }, { 11755, 10, -4 }, { 266, 10, -3 }, { -3022, 10, -4 }, { -9661, 10, -4 }, { 25728, 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 "00020BB600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 89373, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 6096, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10835480 77 18272369754654777725", "11315181 36 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"4340502 62 18259987067988904814", "504579 68 14117799124064490400", "5104073 3 17386574527666187697" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59978, 10, -2 }, { 2401, 10, -2 }, { 295, 10, -2 }, { 15, 10, -1 }, { 882, 10, -2 }, { 2, 10, -2 }, { -12, 10, -2 }, { -1849, 10, -2 }, { -624, 10, -2 }, { -32, 10, -2 }, { -5, 10, -2 }, { 109, 10, -2 }, { -1, 10, -2 }, { 283, 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 { 1232959, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 346, 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, 7, 13, 9, 8, 16, 6, 10, 15, 14, 12, 3, 4, 11, 5, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.68", "11 -0.28", "14 0.14", "17 -0.15", "2 -0.68", "20 -0.15", "21 0.28", "22 -0.14", "23 0.14", "26 -0.14", "27 0.28", "28 0.42", "3 -0.68", "30 -0.3", "52 0.15", "57 0.15", "6 0.14", "70 0.4", "71 0.15", "72 0.15", "73 0.4", "74 0.4" } }, { 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 { 8, 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 { "12", "1 1 acceptor", "1 1 donor", "1 16 hydrophobe", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "3 21 24 25 hydrophobe", "4 10 15 18 19 hydrophobe", "5 4 5 6 7 8 rings", "6 22 23 26 27 28 29 rings", "6 4 6 9 11 13 14 rings" } } }, count { heavy-atom 30, atom-chiral 6, atom-chiral-def 6, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 0, bond-chiral-undef 2, isotope-atom 0, covalent-unit 1, tautomers 1 } } }