PC-Compounds ::= { { id { id cid 5318517 }, 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 }, element { o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 25, 25 }, aid2 { 11, 47, 17, 51, 24, 25, 23, 55, 24, 7, 9, 10, 14, 8, 12, 26, 11, 17, 18, 16, 19, 27, 13, 28, 29, 13, 30, 15, 31, 32, 33, 34, 35, 36, 37, 16, 38, 39, 20, 40, 41, 42, 43, 44, 21, 45, 46, 48, 49, 22, 50, 23, 24, 25, 52, 53, 54 }, order { 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, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 10, bottom 9, below 14, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 8, bottom 12, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 11, bottom 17, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 6, top 16, bottom 19, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 8, bottom 13, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 23, above 4, top 22, bottom 25, below 52, parity clockwise, type tetrahedral }, planar { left 21, ltop 19, lbottom 50, right 22, rtop 23, rbottom 24, parity same, 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 }, conformers { { x { { -5254, 10, -3 }, { -57582, 10, -4 }, { 60987, 10, -4 }, { 4222, 10, -3 }, { 50864, 10, -4 }, { -12347, 10, -4 }, { -2353, 10, -3 }, { -38461, 10, -4 }, { 1595, 10, -4 }, { -14957, 10, -4 }, { -39489, 10, -4 }, { -21054, 10, -4 }, { -29207, 10, -4 }, { -11917, 10, -4 }, { -7218, 10, -4 }, { 3695, 10, -4 }, { -44238, 10, -4 }, { -47583, 10, -4 }, { 13535, 10, -4 }, { 14036, 10, -4 }, { 25952, 10, -4 }, { 38195, 10, -4 }, { 42224, 10, -4 }, { 50322, 10, -4 }, { 56496, 10, -4 }, { -21857, 10, -4 }, { 75, 10, -3 }, { -8142, 10, -4 }, { -12856, 10, -4 }, { -37883, 10, -4 }, { -22185, 10, -4 }, { -28444, 10, -4 }, { -30292, 10, -4 }, { -31288, 10, -4 }, { -3305, 10, -4 }, { -11232, 10, -4 }, { -2052, 10, -3 }, { -57, 10, -2 }, { -6861, 10, -4 }, { -44197, 10, -4 }, { -38996, 10, -4 }, { -48623, 10, -4 }, { -43529, 10, -4 }, { -57703, 10, -4 }, { 11642, 10, -4 }, { 14991, 10, -4 }, { -52692, 10, -4 }, { 21838, 10, -4 }, { 14686, 10, -4 }, { 2485, 10, -3 }, { -61177, 10, -4 }, { 36198, 10, -4 }, { 63162, 10, -4 }, { 57229, 10, -4 }, { 45691, 10, -4 } }, y { { 17363, 10, -4 }, { 2452, 10, -4 }, { 383, 10, -3 }, { 5288, 10, -4 }, { -12113, 10, -4 }, { 3088, 10, -4 }, { -7179, 10, -4 }, { -2218, 10, -4 }, { -2838, 10, -4 }, { 16678, 10, -4 }, { 11765, 10, -4 }, { -21164, 10, -4 }, { 21828, 10, -4 }, { 5452, 10, -4 }, { -26582, 10, -4 }, { -16725, 10, -4 }, { -2059, 10, -4 }, { -11872, 10, -4 }, { 6702, 10, -4 }, { -20426, 10, -4 }, { 812, 10, -4 }, { 3184, 10, -4 }, { 12308, 10, -4 }, { -2856, 10, -4 }, { 15282, 10, -4 }, { -8512, 10, -4 }, { -4441, 10, -4 }, { 24359, 10, -4 }, { 15729, 10, -4 }, { 10491, 10, -4 }, { -20903, 10, -4 }, { -28353, 10, -4 }, { 31225, 10, -4 }, { 24498, 10, -4 }, { 11583, 10, -4 }, { -3829, 10, -4 }, { 10993, 10, -4 }, { -36168, 10, -4 }, { -28709, 10, -4 }, { -1204, 10, -3 }, { 4731, 10, -4 }, { -21609, 10, -4 }, { -13614, 10, -4 }, { -7885, 10, -4 }, { 16052, 10, -4 }, { 9239, 10, -4 }, { 25781, 10, -4 }, { -13735, 10, -4 }, { -30574, 10, -4 }, { -5657, 10, -4 }, { 2394, 10, -4 }, { 2138, 10, -3 }, { 16641, 10, -4 }, { 24027, 10, -4 }, { 11325, 10, -4 } }, z { { 7797, 10, -4 }, { -11093, 10, -4 }, { 3395, 10, -4 }, { -20465, 10, -4 }, { 16571, 10, -4 }, { -1154, 10, -4 }, { 3339, 10, -4 }, { 2456, 10, -4 }, { 357, 10, -3 }, { 5842, 10, -4 }, { 9225, 10, -4 }, { -2796, 10, -4 }, { 4165, 10, -4 }, { -16465, 10, -4 }, { 878, 10, -4 }, { -2451, 10, -4 }, { -11851, 10, -4 }, { 10555, 10, -4 }, { 1757, 10, -4 }, { -10181, 10, -4 }, { 758, 10, -3 }, { 2838, 10, -4 }, { -8102, 10, -4 }, { 8685, 10, -4 }, { -4094, 10, -4 }, { 14163, 10, -4 }, { 14446, 10, -4 }, { 1997, 10, -4 }, { 16578, 10, -4 }, { 20018, 10, -4 }, { -13687, 10, -4 }, { 88, 10, -3 }, { 9736, 10, -4 }, { -6255, 10, -4 }, { -19301, 10, -4 }, { -22193, 10, -4 }, { -20172, 10, -4 }, { -4227, 10, -4 }, { 11638, 10, -4 }, { -16345, 10, -4 }, { -18512, 10, -4 }, { 5659, 10, -4 }, { 20588, 10, -4 }, { 11889, 10, -4 }, { 7138, 10, -4 }, { -8786, 10, -4 }, { 12662, 10, -4 }, { -13501, 10, -4 }, { -14001, 10, -4 }, { 16261, 10, -4 }, { -20126, 10, -4 }, { -9061, 10, -4 }, { -12666, 10, -4 }, { 247, 10, -3 }, { -27253, 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 "0051277500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 836789, 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 { 50809, 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 { "10366900 7 18060132159069173451", "10411042 1 17764589115976739879", "10670039 82 18338531754892471852", "10906281 52 18339656572272097257", "11315181 36 18261393381593399920", "11578080 2 17899407594095024349", "12011746 2 18342733035955742517", "12107183 9 17756980113333346016", "12236239 1 18040434417084871064", "12390115 104 17987534644882668433", "12403814 3 17894625967726689095", "12422481 6 17386003936127151095", "12516196 113 11169916091373624886", "12596602 18 17603866732105946602", "12788726 201 18060147526758181632", "12916748 109 18342183279999416792", "13140716 1 18126006215813860131", "13583140 156 17240485844329098617", "14341114 176 17385442099166357626", "14787075 74 18272930514369907569", "14790565 3 18412550881441876377", "15183329 4 18413110550688772622", "15788980 27 16443066096993634052", "17349148 13 18410295838890478693", "17980427 23 18261120664482423461", "19489759 90 17846497036844175441", "19784866 170 18411424986119709593", "200 152 14562530678231204905", "21033648 144 18189605211059789268", "21033648 29 16343697708116899552", "23366157 5 18046069263347732098", "23402539 116 18343857836029165125", "23559900 14 18127705837521252630", "23569917 315 18409448081267529523", "3004659 81 18410294684467539450", "474229 33 18412544323116206603", "5104073 3 18267879289385747147", "5283173 99 10807945833617609738", "59755656 215 18130790035876034183", "9981440 41 18409453574551164163" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48514, 10, -2 }, { 1326, 10, -2 }, { 221, 10, -2 }, { 131, 10, -2 }, { 908, 10, -2 }, { 65, 10, -2 }, { 34, 10, -2 }, { -411, 10, -2 }, { -96, 10, -2 }, { -11, 10, -1 }, { -1, 10, -1 }, { 37, 10, -2 }, { 0, 10, 0 }, { -89, 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 { 101824, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2714, 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 "2010.05.05" }, value ivec { 1, 10, 5, 7, 4, 3, 8, 9, 6, 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 { "23", "1 -0.68", "11 0.28", "15 0.14", "16 -0.28", "17 0.28", "19 0.14", "2 -0.68", "20 -0.3", "21 -0.29", "22 -0.12", "23 0.42", "24 0.71", "25 0.28", "3 -0.43", "4 -0.68", "47 0.4", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.4", "55 0.4", "9 0.14" } }, { 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 { 5, 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 { "10", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "5 3 22 23 24 25 rings", "6 6 7 8 10 11 13 rings", "6 6 7 9 12 15 16 rings" } } }, count { heavy-atom 25, atom-chiral 6, atom-chiral-def 6, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }