PC-Compounds ::= { { id { id cid 18142 }, 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 }, 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 } }, bonds { aid1 { 1, 1, 2, 2, 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, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 19, 20, 20, 20, 21, 21, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30 }, aid2 { 8, 23, 22, 25, 23, 5, 8, 9, 15, 6, 10, 31, 7, 14, 32, 11, 13, 33, 12, 19, 11, 34, 35, 12, 36, 37, 38, 39, 40, 41, 16, 17, 42, 18, 43, 44, 45, 46, 47, 18, 21, 20, 48, 49, 50, 24, 22, 51, 52, 22, 53, 26, 54, 27, 28, 55, 56, 57, 58, 29, 59, 60, 30, 61, 62, 30, 63, 64, 65, 66 }, 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, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, triple, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 8, bottom 9, below 15, parity clockwise, type tetrahedral }, tetrahedral { center 5, above 4, top 10, bottom 6, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 5, top 7, bottom 14, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 13, bottom 11, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 1, top 12, bottom 4, below 19, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 7, top 17, bottom 16, below 42, parity counterclockwise, 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, 59, 60, 61, 62, 63, 64, 65, 66 }, conformers { { x { { -52428, 10, -4 }, { 56591, 10, -4 }, { -70833, 10, -4 }, { -28847, 10, -4 }, { -22447, 10, -4 }, { -7272, 10, -4 }, { -72, 10, -3 }, { -43944, 10, -4 }, { -22858, 10, -4 }, { -30912, 10, -4 }, { -7499, 10, -4 }, { -45093, 10, -4 }, { 1455, 10, -3 }, { -1306, 10, -4 }, { -26318, 10, -4 }, { 20899, 10, -4 }, { 22022, 10, -4 }, { 13614, 10, -4 }, { -48295, 10, -4 }, { 37041, 10, -4 }, { 35356, 10, -4 }, { 42862, 10, -4 }, { -65734, 10, -4 }, { -51837, 10, -4 }, { 63364, 10, -4 }, { -7341, 10, -3 }, { 60092, 10, -4 }, { 78427, 10, -4 }, { 71529, 10, -4 }, { 83405, 10, -4 }, { -24174, 10, -4 }, { -494, 10, -3 }, { -2091, 10, -4 }, { -25443, 10, -4 }, { -26982, 10, -4 }, { -30844, 10, -4 }, { -27259, 10, -4 }, { -4473, 10, -4 }, { -3953, 10, -4 }, { -48779, 10, -4 }, { -51858, 10, -4 }, { 15896, 10, -4 }, { -4003, 10, -4 }, { -5541, 10, -4 }, { -30628, 10, -4 }, { -30825, 10, -4 }, { -15702, 10, -4 }, { 20517, 10, -4 }, { 18099, 10, -4 }, { 18493, 10, -4 }, { 42165, 10, -4 }, { 38578, 10, -4 }, { 40165, 10, -4 }, { -54977, 10, -4 }, { 61219, 10, -4 }, { -69879, 10, -4 }, { -72251, 10, -4 }, { -84025, 10, -4 }, { 50395, 10, -4 }, { 59889, 10, -4 }, { 80882, 10, -4 }, { 82957, 10, -4 }, { 68826, 10, -4 }, { 73882, 10, -4 }, { 9201, 10, -3 }, { 86586, 10, -4 } }, y { { -12617, 10, -4 }, { 742, 10, -3 }, { 1187, 10, -4 }, { -5178, 10, -4 }, { 8252, 10, -4 }, { 7361, 10, -4 }, { 2552, 10, -4 }, { -1293, 10, -4 }, { -9286, 10, -4 }, { 12784, 10, -4 }, { -10145, 10, -4 }, { 7556, 10, -4 }, { 553, 10, -4 }, { 2086, 10, -3 }, { -16675, 10, -4 }, { 12388, 10, -4 }, { -2219, 10, -4 }, { 2142, 10, -3 }, { 6367, 10, -4 }, { -4263, 10, -4 }, { 13632, 10, -4 }, { 5969, 10, -4 }, { -9927, 10, -4 }, { 12598, 10, -4 }, { -443, 10, -3 }, { -22736, 10, -4 }, { -8389, 10, -4 }, { -242, 10, -3 }, { -17641, 10, -4 }, { -13681, 10, -4 }, { 156, 10, -2 }, { 122, 10, -4 }, { 1051, 10, -3 }, { -2009, 10, -4 }, { -18908, 10, -4 }, { 23679, 10, -4 }, { 8502, 10, -4 }, { -1892, 10, -3 }, { -11941, 10, -4 }, { 1924, 10, -4 }, { 16085, 10, -4 }, { -8227, 10, -4 }, { 22825, 10, -4 }, { 29024, 10, -4 }, { -14573, 10, -4 }, { -26013, 10, -4 }, { -18714, 10, -4 }, { 6163, 10, -4 }, { -11164, 10, -4 }, { 29837, 10, -4 }, { -3907, 10, -4 }, { -14287, 10, -4 }, { 21135, 10, -4 }, { 18127, 10, -4 }, { -12608, 10, -4 }, { -28322, 10, -4 }, { -28657, 10, -4 }, { -20485, 10, -4 }, { -13376, 10, -4 }, { 403, 10, -4 }, { 7351, 10, -4 }, { -2701, 10, -4 }, { -28089, 10, -4 }, { -16756, 10, -4 }, { -10489, 10, -4 }, { -22268, 10, -4 } }, z { { 1839, 10, -4 }, { -6611, 10, -4 }, { 393, 10, -3 }, { 29, 10, -3 }, { 4414, 10, -4 }, { 6209, 10, -4 }, { -7045, 10, -4 }, { 498, 10, -4 }, { -13286, 10, -4 }, { 16278, 10, -4 }, { -12764, 10, -4 }, { 13186, 10, -4 }, { -4803, 10, -4 }, { 10504, 10, -4 }, { 1048, 10, -3 }, { 2421, 10, -4 }, { -17998, 10, -4 }, { 921, 10, -3 }, { -11347, 10, -4 }, { -15701, 10, -4 }, { 1641, 10, -4 }, { -6392, 10, -4 }, { 3506, 10, -4 }, { -20976, 10, -4 }, { -2949, 10, -4 }, { 4768, 10, -4 }, { 11354, 10, -4 }, { -2477, 10, -4 }, { 15316, 10, -4 }, { 6505, 10, -4 }, { -3613, 10, -4 }, { 14127, 10, -4 }, { -14527, 10, -4 }, { -21066, 10, -4 }, { -16553, 10, -4 }, { 17379, 10, -4 }, { 25681, 10, -4 }, { -6935, 10, -4 }, { -22979, 10, -4 }, { 2185, 10, -3 }, { 11834, 10, -4 }, { 1694, 10, -4 }, { 20949, 10, -4 }, { 4525, 10, -4 }, { 2032, 10, -3 }, { 6918, 10, -4 }, { 12082, 10, -4 }, { -24936, 10, -4 }, { -22948, 10, -4 }, { 14076, 10, -4 }, { -25387, 10, -4 }, { -11532, 10, -4 }, { 7867, 10, -4 }, { -29518, 10, -4 }, { -9956, 10, -4 }, { 13472, 10, -4 }, { -4344, 10, -4 }, { 6143, 10, -4 }, { 12327, 10, -4 }, { 17919, 10, -4 }, { 1867, 10, -4 }, { -12437, 10, -4 }, { 134, 10, -2 }, { 25969, 10, -4 }, { 12472, 10, -4 }, { 482, 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 "000046DE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 854285, 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 { 40691, 10, -3 } }, { urn { label "Fingerprint", name "Shape", 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datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1288672, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3282, 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 { 1, 7, 8, 5, 9, 4, 6, 3, 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 { "19", "1 -0.43", "13 0.14", "14 0.14", "16 -0.14", "18 -0.29", "19 -0.2", "2 -0.36", "20 0.14", "21 -0.15", "22 -0.06", "23 0.66", "24 -0.18", "25 0.28", "26 0.06", "3 -0.57", "50 0.15", "53 0.15", "54 0.18", "8 0.48" } }, { 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 { 66, 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 { "8", "1 2 acceptor", "1 24 hydrophobe", "1 3 acceptor", "5 25 27 28 29 30 rings", "5 4 5 8 10 12 rings", "6 13 16 17 20 21 22 rings", "6 4 5 6 7 9 11 rings", "6 6 7 13 14 16 18 rings" } } }, count { heavy-atom 30, atom-chiral 6, atom-chiral-def 6, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }