PC-Compounds ::= { { id { id cid 42627075 }, 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 }, element { 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20 }, aid2 { 3, 6, 12, 21, 4, 7, 13, 22, 5, 23, 24, 5, 25, 26, 27, 28, 8, 29, 30, 10, 31, 32, 9, 33, 34, 11, 35, 36, 14, 37, 38, 16, 17, 39, 40, 41, 42, 45, 46, 47, 15, 43, 44, 18, 19, 48, 20, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, 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, 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 1, above 3, top 12, bottom 6, below 21, parity counterclockwise, type tetrahedral }, tetrahedral { center 2, above 4, top 7, bottom 13, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 9, top 17, bottom 16, below 39, 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 }, conformers { { x { { -18619, 10, -4 }, { 2382, 10, -3 }, { -3713, 10, -4 }, { 17197, 10, -4 }, { 2568, 10, -4 }, { -27616, 10, -4 }, { 3771, 10, -3 }, { -42551, 10, -4 }, { -50961, 10, -4 }, { 48201, 10, -4 }, { -66086, 10, -4 }, { -22605, 10, -4 }, { 24533, 10, -4 }, { 61334, 10, -4 }, { 72456, 10, -4 }, { -69912, 10, -4 }, { -7358, 10, -3 }, { 6828, 10, -3 }, { 85628, 10, -4 }, { -66083, 10, -4 }, { -19791, 10, -4 }, { 17568, 10, -4 }, { 2047, 10, -4 }, { -2579, 10, -4 }, { 2292, 10, -3 }, { 17676, 10, -4 }, { -3147, 10, -4 }, { 1886, 10, -4 }, { -24592, 10, -4 }, { -26096, 10, -4 }, { 41559, 10, -4 }, { 36432, 10, -4 }, { -43964, 10, -4 }, { -45999, 10, -4 }, { -4923, 10, -3 }, { -47469, 10, -4 }, { 44386, 10, -4 }, { 50136, 10, -4 }, { -69424, 10, -4 }, { -22686, 10, -4 }, { -15597, 10, -4 }, { -32501, 10, -4 }, { 65099, 10, -4 }, { 59273, 10, -4 }, { 29376, 10, -4 }, { 14523, 10, -4 }, { 30144, 10, -4 }, { 7438, 10, -3 }, { -65563, 10, -4 }, { -80782, 10, -4 }, { -7022, 10, -3 }, { -84363, 10, -4 }, { -71944, 10, -4 }, { 65233, 10, -4 }, { 7657, 10, -3 }, { 59976, 10, -4 }, { 84536, 10, -4 }, { 93527, 10, -4 }, { 88948, 10, -4 }, { -71012, 10, -4 }, { -55272, 10, -4 }, { -69158, 10, -4 } }, y { { -14276, 10, -4 }, { 1494, 10, -3 }, { -13564, 10, -4 }, { 1063, 10, -4 }, { 263, 10, -4 }, { -6976, 10, -4 }, { 15109, 10, -4 }, { -7457, 10, -4 }, { -669, 10, -4 }, { 5795, 10, -4 }, { -69, 10, -3 }, { -28989, 10, -4 }, { 19761, 10, -4 }, { 6338, 10, -4 }, { -3071, 10, -4 }, { 5109, 10, -4 }, { 6457, 10, -4 }, { -17771, 10, -4 }, { -1051, 10, -4 }, { 19677, 10, -4 }, { -944, 10, -3 }, { 22103, 10, -4 }, { -20734, 10, -4 }, { -16645, 10, -4 }, { -6292, 10, -4 }, { -2149, 10, -4 }, { 7812, 10, -4 }, { 2867, 10, -4 }, { 353, 10, -3 }, { -11391, 10, -4 }, { 25389, 10, -4 }, { 12507, 10, -4 }, { -2548, 10, -4 }, { -17798, 10, -4 }, { -5773, 10, -4 }, { 9646, 10, -4 }, { -4447, 10, -4 }, { 8605, 10, -4 }, { -11158, 10, -4 }, { -34179, 10, -4 }, { -34226, 10, -4 }, { -29991, 10, -4 }, { 16648, 10, -4 }, { 4035, 10, -4 }, { 1238, 10, -3 }, { 21666, 10, -4 }, { 29139, 10, -4 }, { -544, 10, -4 }, { -998, 10, -4 }, { 4225, 10, -4 }, { 16803, 10, -4 }, { 6548, 10, -4 }, { 1311, 10, -4 }, { -20735, 10, -4 }, { -24249, 10, -4 }, { -19786, 10, -4 }, { -3521, 10, -4 }, { -7382, 10, -4 }, { 9358, 10, -4 }, { 26282, 10, -4 }, { 21155, 10, -4 }, { 22843, 10, -4 } }, z { { -7408, 10, -4 }, { -2029, 10, -4 }, { -3379, 10, -4 }, { -816, 10, -4 }, { -5413, 10, -4 }, { 2789, 10, -4 }, { 4748, 10, -4 }, { -668, 10, -4 }, { 10202, 10, -4 }, { -1459, 10, -4 }, { 7211, 10, -4 }, { -9059, 10, -4 }, { -16538, 10, -4 }, { 6451, 10, -4 }, { 1429, 10, -4 }, { -6552, 10, -4 }, { 1851, 10, -3 }, { 1829, 10, -4 }, { 8918, 10, -4 }, { -8764, 10, -4 }, { -17194, 10, -4 }, { 3474, 10, -4 }, { -9369, 10, -4 }, { 7092, 10, -4 }, { -6596, 10, -4 }, { 967, 10, -3 }, { 9, 10, -3 }, { -16035, 10, -4 }, { 3534, 10, -4 }, { 12723, 10, -4 }, { 4587, 10, -4 }, { 15336, 10, -4 }, { -10348, 10, -4 }, { -1647, 10, -4 }, { 19765, 10, -4 }, { 11545, 10, -4 }, { -1449, 10, -4 }, { -11867, 10, -4 }, { 7246, 10, -4 }, { 584, 10, -4 }, { -15655, 10, -4 }, { -1361, 10, -3 }, { 6233, 10, -4 }, { 16987, 10, -4 }, { -23009, 10, -4 }, { -20536, 10, -4 }, { -17251, 10, -4 }, { -9086, 10, -4 }, { -14541, 10, -4 }, { -7808, 10, -4 }, { 19725, 10, -4 }, { 16607, 10, -4 }, { 28042, 10, -4 }, { 11922, 10, -4 }, { -1225, 10, -4 }, { -5, 10, -1 }, { 19531, 10, -4 }, { 4742, 10, -4 }, { 8185, 10, -4 }, { -1575, 10, -4 }, { -8003, 10, -4 }, { -18786, 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 "028A700300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 200843, 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 { 25376, 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 { "10299344 5 14201396079803753488", "10429389 143 14764344942593614122", "10674148 151 17894345580342296096", "10883706 142 17203615895915358227", "10917259 128 16127540241830529275", "11089746 13 17703789253811582865", "12107183 9 18413108381371448994", "12373685 5 16200145478811305246", "12596602 18 15792017826944530973", "13673619 4 15213017176182388414", "13914758 101 17417816131923747306", "14123256 10 8862943879439022946", "14251764 18 18202002135874537782", "14347424 109 18202278126906122576", "14428016 545 18411417302512855154", "14429380 56 11455883651411071402", "14617045 38 15213014960232491000", "14767858 380 9223231845122809282", "15142383 8 18408884036565711916", "15183329 4 17988936573610240948", "15461852 350 16271924960372868252", "20281389 69 18410575128019369113", "20554085 129 15913325767351477350", "21049683 271 8934992676910110591", "21095086 128 15068621599703767688", "21150785 3 12391513091892703558", "21196832 93 11095586932209915509", "21403212 168 18413105048049962246", "21591340 7 18201999933083907003", "21774942 28 16701471069407322345", "22224240 67 13398628355883602372", "22896161 15 8790887388980869190", "246663 6 15936410044151428290", "2767999 5 18272934942882317529", "2838139 119 18201718466607661569", "28498 318 18411699864390682854", "3009799 131 15052017865933324618", "34797466 226 13262397744426831418", "4325135 7 7925914781591737938", "445580 204 17060068012726011417", "5207 217 10952051160616936468", "5385378 56 18272095954584665119", "559249 180 18271241724317997591", "59755656 520 18343015619087140295", "6394761 36 18202003222759616180" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41159, 10, -2 }, { 2627, 10, -2 }, { 213, 10, -2 }, { 123, 10, -2 }, { 952, 10, -2 }, { 66, 10, -2 }, { -1, 10, -1 }, { -376, 10, -2 }, { -896, 10, -2 }, { -39, 10, -2 }, { 87, 10, -2 }, { -138, 10, -2 }, { -32, 10, -2 }, { -47, 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 { 748533, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2651, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 94, 92, 10, 26, 109, 6, 52, 105, 60, 43, 108, 98, 65, 3, 31, 40, 102, 63, 81, 4, 76, 34, 21, 11, 54, 111, 35, 42, 79, 50, 64, 78, 16, 57, 74, 61, 2, 104, 87, 25, 110, 38, 113, 68, 84, 88, 93, 101, 67, 24, 66, 97, 114, 106, 29, 7, 100, 71, 75, 49, 96, 72, 36, 12, 15, 82, 69, 33, 112, 28, 95, 39, 22, 83, 8, 46, 45, 70, 14, 23, 51, 99, 56, 107, 90, 48, 89, 55, 73, 30, 103, 17, 62, 5, 86, 41, 85, 58, 13, 47, 32, 115, 91, 80, 53, 44, 18, 77, 37, 20, 27, 59, 9, 19 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "0" } }, { 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 { 13, 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 { "5", "1 12 hydrophobe", "1 13 hydrophobe", "1 17 hydrophobe", "1 20 hydrophobe", "3 15 18 19 hydrophobe" } } }, count { heavy-atom 20, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }