PC-Compounds ::= { { id { id cid 65728 }, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 21, 65, 3, 6, 8, 15, 7, 10, 29, 5, 7, 9, 30, 11, 13, 19, 12, 14, 31, 17, 9, 32, 33, 34, 35, 12, 36, 37, 16, 18, 38, 39, 40, 20, 41, 42, 22, 23, 43, 44, 45, 46, 17, 47, 48, 49, 21, 50, 51, 52, 53, 54, 21, 55, 56, 57, 24, 58, 59, 60, 61, 62, 25, 63, 64, 26, 66, 67, 27, 28, 68, 69, 70, 71, 72, 73, 74 }, order { 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, 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, single } }, stereo { tetrahedral { center 2, above 3, top 6, bottom 8, below 15, parity clockwise, type tetrahedral }, tetrahedral { center 3, above 2, top 10, bottom 7, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 4, above 5, top 9, bottom 7, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 4, top 13, bottom 11, below 19, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 2, top 14, bottom 12, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 5, top 16, bottom 18, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 6, top 22, bottom 23, below 43, parity clockwise, type tetrahedral }, tetrahedral { center 21, above 1, top 20, bottom 18, below 57, 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, 67, 68, 69, 70, 71, 72, 73, 74 }, conformers { { x { { 75979, 10, -4 }, { -7991, 10, -4 }, { -1291, 10, -4 }, { 19365, 10, -4 }, { 34996, 10, -4 }, { -22878, 10, -4 }, { 13767, 10, -4 }, { -3782, 10, -4 }, { 1149, 10, -3 }, { -8821, 10, -4 }, { 41473, 10, -4 }, { -23226, 10, -4 }, { 40538, 10, -4 }, { -32974, 10, -4 }, { -4318, 10, -4 }, { 36605, 10, -4 }, { 21688, 10, -4 }, { 56804, 10, -4 }, { 38484, 10, -4 }, { 55808, 10, -4 }, { 61772, 10, -4 }, { -47542, 10, -4 }, { -3153, 10, -3 }, { -52251, 10, -4 }, { -66531, 10, -4 }, { -71502, 10, -4 }, { -7096, 10, -3 }, { -63173, 10, -4 }, { -3973, 10, -4 }, { 17496, 10, -4 }, { -25163, 10, -4 }, { -7284, 10, -4 }, { -783, 10, -3 }, { 14519, 10, -4 }, { 13968, 10, -4 }, { -8483, 10, -4 }, { -4699, 10, -4 }, { 381, 10, -2 }, { -26602, 10, -4 }, { -30061, 10, -4 }, { 36823, 10, -4 }, { 36854, 10, -4 }, { -31218, 10, -4 }, { 6504, 10, -4 }, { -8446, 10, -4 }, { -8024, 10, -4 }, { 39693, 10, -4 }, { 41218, 10, -4 }, { 17362, 10, -4 }, { 60686, 10, -4 }, { 61114, 10, -4 }, { 49143, 10, -4 }, { 33053, 10, -4 }, { 3604, 10, -3 }, { 59854, 10, -4 }, { 59051, 10, -4 }, { 59108, 10, -4 }, { -54263, 10, -4 }, { -48854, 10, -4 }, { -30376, 10, -4 }, { -40476, 10, -4 }, { -23335, 10, -4 }, { -45526, 10, -4 }, { -51497, 10, -4 }, { 78487, 10, -4 }, { -67136, 10, -4 }, { -7331, 10, -3 }, { -81922, 10, -4 }, { -76019, 10, -4 }, { -76042, 10, -4 }, { -60708, 10, -4 }, { -62871, 10, -4 }, { -6762, 10, -3 }, { -52889, 10, -4 } }, y { { -13305, 10, -4 }, { 6964, 10, -4 }, { 8139, 10, -4 }, { -4357, 10, -4 }, { -3614, 10, -4 }, { 7557, 10, -4 }, { 7779, 10, -4 }, { -6497, 10, -4 }, { -7485, 10, -4 }, { 19752, 10, -4 }, { 1339, 10, -4 }, { 18446, 10, -4 }, { -17759, 10, -4 }, { 10017, 10, -4 }, { 18592, 10, -4 }, { 15438, 10, -4 }, { 16685, 10, -4 }, { 643, 10, -4 }, { 5915, 10, -4 }, { -18409, 10, -4 }, { -13368, 10, -4 }, { 10169, 10, -4 }, { -709, 10, -4 }, { -2474, 10, -4 }, { -1421, 10, -4 }, { -14372, 10, -4 }, { -26437, 10, -4 }, { -1723, 10, -3 }, { -791, 10, -4 }, { -12876, 10, -4 }, { -2024, 10, -4 }, { -14803, 10, -4 }, { -8171, 10, -4 }, { -755, 10, -4 }, { -17611, 10, -4 }, { 19165, 10, -4 }, { 29479, 10, -4 }, { -5439, 10, -4 }, { 28129, 10, -4 }, { 15572, 10, -4 }, { -24942, 10, -4 }, { -21207, 10, -4 }, { 19792, 10, -4 }, { 20009, 10, -4 }, { 28168, 10, -4 }, { 16837, 10, -4 }, { 17673, 10, -4 }, { 23059, 10, -4 }, { 25088, 10, -4 }, { 3419, 10, -4 }, { 8012, 10, -4 }, { 8331, 10, -4 }, { 15397, 10, -4 }, { 1387, 10, -4 }, { -12695, 10, -4 }, { -28747, 10, -4 }, { -20276, 10, -4 }, { 12042, 10, -4 }, { 18754, 10, -4 }, { -10772, 10, -4 }, { -916, 10, -4 }, { 1531, 10, -4 }, { -4505, 10, -4 }, { -10908, 10, -4 }, { -7213, 10, -4 }, { 6893, 10, -4 }, { 1063, 10, -4 }, { -1278, 10, -3 }, { -24247, 10, -4 }, { -34998, 10, -4 }, { -29577, 10, -4 }, { -8503, 10, -4 }, { -25491, 10, -4 }, { -20122, 10, -4 } }, z { { -5387, 10, -4 }, { 6688, 10, -4 }, { -7164, 10, -4 }, { 1166, 10, -4 }, { 3473, 10, -4 }, { 2467, 10, -4 }, { -6409, 10, -4 }, { 12815, 10, -4 }, { 14224, 10, -4 }, { -13731, 10, -4 }, { -9826, 10, -4 }, { -8479, 10, -4 }, { 6721, 10, -4 }, { 13591, 10, -4 }, { 16239, 10, -4 }, { -13496, 10, -4 }, { -12632, 10, -4 }, { -9817, 10, -4 }, { 15225, 10, -4 }, { 6783, 10, -4 }, { -6314, 10, -4 }, { 8508, 10, -4 }, { 2446, 10, -3 }, { 1194, 10, -4 }, { -4252, 10, -4 }, { -10968, 10, -4 }, { -1583, 10, -4 }, { -23494, 10, -4 }, { -13066, 10, -4 }, { -5562, 10, -4 }, { -2398, 10, -4 }, { 6553, 10, -4 }, { 22786, 10, -4 }, { 22302, 10, -4 }, { 1762, 10, -3 }, { -24661, 10, -4 }, { -10815, 10, -4 }, { -17831, 10, -4 }, { -4612, 10, -4 }, { -16546, 10, -4 }, { -707, 10, -4 }, { 16454, 10, -4 }, { 18255, 10, -4 }, { 17052, 10, -4 }, { 12903, 10, -4 }, { 26381, 10, -4 }, { -23783, 10, -4 }, { -7109, 10, -4 }, { -17978, 10, -4 }, { -19705, 10, -4 }, { -2932, 10, -4 }, { 15609, 10, -4 }, { 14591, 10, -4 }, { 24896, 10, -4 }, { 15228, 10, -4 }, { 8507, 10, -4 }, { -144, 10, -2 }, { 16986, 10, -4 }, { 1799, 10, -4 }, { 20315, 10, -4 }, { 30808, 10, -4 }, { 31313, 10, -4 }, { -7172, 10, -4 }, { 812, 10, -3 }, { 1766, 10, -4 }, { -11385, 10, -4 }, { 4011, 10, -4 }, { -1401, 10, -3 }, { 7877, 10, -4 }, { -6158, 10, -4 }, { 614, 10, -4 }, { -30103, 10, -4 }, { -29157, 10, -4 }, { -21118, 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 "000100C000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 832022, 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 { 45767, 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 { "10 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"2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 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 { "9", "1 -0.68", "16 0.14", "17 -0.29", "21 0.28", "3 0.14", "4 0.14", "49 0.15", "65 0.4", "7 -0.28" } }, { 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 { 7, 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 1 acceptor", "1 1 donor", "1 23 hydrophobe", "3 26 27 28 hydrophobe", "5 14 22 24 25 26 hydrophobe", "5 2 3 6 10 12 rings", "6 2 3 4 7 8 9 rings", "6 4 5 7 11 16 17 rings", "6 5 11 13 18 20 21 rings" } } }, count { heavy-atom 28, atom-chiral 8, atom-chiral-def 8, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }