PC-Compounds ::= { { id { id cid 13493 }, 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 }, element { o, o, o, n, n, n, n, 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 }, charge { { aid 2, value -1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 28, 28, 28, 29, 29, 29 }, aid2 { 27, 28, 7, 7, 8, 10, 11, 9, 14, 15, 10, 12, 19, 9, 30, 31, 32, 33, 13, 12, 16, 18, 17, 34, 35, 21, 36, 37, 22, 38, 39, 20, 40, 23, 24, 19, 41, 20, 42, 43, 44, 45, 46, 47, 48, 25, 49, 26, 50, 27, 51, 27, 52, 29, 53, 54, 55, 56, 57 }, order { single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 62134, 10, -4 }, { -32117, 10, -4 }, { -10511, 10, -4 }, { -14113, 10, -4 }, { -37455, 10, -4 }, { 3955, 10, -4 }, { -20799, 10, -4 }, { -23013, 10, -4 }, { -28741, 10, -4 }, { -1132, 10, -4 }, { -17601, 10, -4 }, { -6435, 10, -4 }, { 6804, 10, -4 }, { -4692, 10, -3 }, { -29572, 10, -4 }, { -30166, 10, -4 }, { 21656, 10, -4 }, { -7006, 10, -4 }, { -19591, 10, -4 }, { -30979, 10, -4 }, { -39685, 10, -4 }, { -38495, 10, -4 }, { 30365, 10, -4 }, { 2655, 10, -3 }, { 43967, 10, -4 }, { 40151, 10, -4 }, { 48861, 10, -4 }, { 6922, 10, -3 }, { 80666, 10, -4 }, { -17411, 10, -4 }, { -31037, 10, -4 }, { -34407, 10, -4 }, { -20607, 10, -4 }, { 5745, 10, -4 }, { 2935, 10, -4 }, { -5279, 10, -3 }, { -54399, 10, -4 }, { -23011, 10, -4 }, { -22903, 10, -4 }, { -39126, 10, -4 }, { 2042, 10, -4 }, { -40805, 10, -4 }, { -32435, 10, -4 }, { -3477, 10, -3 }, { -47085, 10, -4 }, { -32357, 10, -4 }, { -43896, 10, -4 }, { -45728, 10, -4 }, { 26672, 10, -4 }, { 19859, 10, -4 }, { 50441, 10, -4 }, { 43906, 10, -4 }, { 73133, 10, -4 }, { 62829, 10, -4 }, { 87396, 10, -4 }, { 76918, 10, -4 }, { 86395, 10, -4 } }, y { { -8098, 10, -4 }, { 57475, 10, -4 }, { 58715, 10, -4 }, { -2438, 10, -4 }, { -31091, 10, -4 }, { 9462, 10, -4 }, { 52133, 10, -4 }, { -13268, 10, -4 }, { -20074, 10, -4 }, { -2847, 10, -4 }, { 10741, 10, -4 }, { 18412, 10, -4 }, { -15269, 10, -4 }, { -3422, 10, -3 }, { -42944, 10, -4 }, { 1697, 10, -3 }, { -13341, 10, -4 }, { 3214, 10, -3 }, { 38175, 10, -4 }, { 30745, 10, -4 }, { -38884, 10, -4 }, { -543, 10, -2 }, { -10307, 10, -4 }, { -14612, 10, -4 }, { -8543, 10, -4 }, { -12848, 10, -4 }, { -9813, 10, -4 }, { 877, 10, -4 }, { 7049, 10, -4 }, { -20187, 10, -4 }, { -9221, 10, -4 }, { -12472, 10, -4 }, { -23302, 10, -4 }, { -19625, 10, -4 }, { -22805, 10, -4 }, { -25251, 10, -4 }, { -41584, 10, -4 }, { -4059, 10, -3 }, { -46349, 10, -4 }, { 11345, 10, -4 }, { 37586, 10, -4 }, { 35357, 10, -4 }, { -31651, 10, -4 }, { -48579, 10, -4 }, { -40249, 10, -4 }, { -62078, 10, -4 }, { -591, 10, -2 }, { -50924, 10, -4 }, { -9334, 10, -4 }, { -16956, 10, -4 }, { -6463, 10, -4 }, { -13844, 10, -4 }, { -4666, 10, -4 }, { 9078, 10, -4 }, { -72, 10, -3 }, { 12517, 10, -4 }, { 13926, 10, -4 } }, z { { -517, 10, -3 }, { -199, 10, -3 }, { -5673, 10, -4 }, { 6149, 10, -4 }, { 1064, 10, -4 }, { 106, 10, -3 }, { -2815, 10, -4 }, { 9572, 10, -4 }, { -2827, 10, -4 }, { 4141, 10, -4 }, { 4288, 10, -4 }, { 1086, 10, -4 }, { 513, 10, -3 }, { -9661, 10, -4 }, { 4488, 10, -4 }, { 5163, 10, -4 }, { 237, 10, -3 }, { -1344, 10, -4 }, { -431, 10, -4 }, { 2763, 10, -4 }, { -2218, 10, -3 }, { 9201, 10, -4 }, { 12835, 10, -4 }, { -10631, 10, -4 }, { 10301, 10, -4 }, { -13165, 10, -4 }, { -27, 10, -2 }, { 3362, 10, -4 }, { -439, 10, -3 }, { 15932, 10, -4 }, { 15855, 10, -4 }, { -838, 10, -3 }, { -945, 10, -3 }, { 15151, 10, -4 }, { -1847, 10, -4 }, { -12038, 10, -4 }, { -6538, 10, -4 }, { 12946, 10, -4 }, { -3514, 10, -4 }, { 7596, 10, -4 }, { -38, 10, -2 }, { 3483, 10, -4 }, { -26013, 10, -4 }, { -2099, 10, -3 }, { -30161, 10, -4 }, { 13882, 10, -4 }, { 986, 10, -4 }, { 16706, 10, -4 }, { 2301, 10, -3 }, { -18867, 10, -4 }, { 18767, 10, -4 }, { -23313, 10, -4 }, { 11964, 10, -4 }, { 6871, 10, -4 }, { -8164, 10, -4 }, { -13106, 10, -4 }, { 1895, 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 "000034B500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 739516, 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 { 4586, 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 { "10411042 1 18193842762979982747", "11056379 131 18410579453030441034", "11101153 10 18265617766029886092", "11297010 23 16823324196474128157", "11488393 25 17544758293036694179", "12553582 1 18337111267342447123", "12788726 201 18261949666021406835", "13757389 114 18266751189980998789", "13782708 43 17988929985843423046", "14508225 48 18268140028207468047", "14556957 393 18262244425173280150", "14790565 3 17689718562888023464", "15131766 46 15216729157492235838", "15198563 99 18411698815680146079", "15775530 1 18057294311005074161", "15876981 60 18334582364680169332", "15961568 22 18122900095724115688", "16087824 20 18337954494788475753", "17539 30 18341041952633421959", "17686467 74 18197497531868385802", "19427546 20 18407760343728714574", "20101258 96 18337680809806092235", "20511986 3 17459467749971915432", "21033648 29 18052812542776064480", "21120745 212 18409729590397119877", "21133410 32 15576693965842864722", "2132832 1 18187651361748581996", "21796203 349 17686934964376479051", "21927370 108 18192732230329105578", "23929065 36 18339059546085040802", "249057 25 17967536796922945294", "255183 313 18198926729274905587", "27425 322 17908979903038876908", "3418910 222 18192722370017616556", "376196 1 17251182713957300825", "4280585 95 18268142235330645263", "5219985 13 17905045850513847373", "550186 72 18338238275424451492", "57527452 28 16128365035198406743", "5969126 39 18341889740444150334", "613672 6 18195230338075234283", "6673363 416 18194699270818929868", "6700243 42 17912121410144739326", "7808743 9 18264769866402659600", "9981440 41 17760086220681100577" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55927, 10, -2 }, { 1336, 10, -2 }, { 832, 10, -2 }, { 117, 10, -2 }, { 3076, 10, -2 }, { 1127, 10, -2 }, { -34, 10, -2 }, { -1134, 10, -2 }, { -226, 10, -2 }, { -1738, 10, -2 }, { -118, 10, -2 }, { -38, 10, -2 }, { -116, 10, -2 }, { -43, 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 { 1183848, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3175, 10, -1 } } } } }, 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, 2, 30, 21, 6, 47, 29, 43, 31, 16, 40, 10, 33, 42, 18, 5, 36, 22, 26, 49, 46, 24, 32, 20, 25, 4, 39, 13, 50, 11, 12, 48, 14, 8, 41, 23, 35, 37, 44, 27, 34, 9, 17, 28, 3, 7, 51, 38, 45, 15, 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 { "33", "1 -0.36", "10 0.01", "11 -0.15", "12 0.23", "13 0.32", "14 0.27", "15 0.27", "16 -0.15", "17 -0.14", "18 -0.15", "19 0.13", "2 -0.52", "20 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.08", "28 0.28", "3 -0.52", "4 0.05", "40 0.15", "41 0.15", "42 0.15", "49 0.15", "5 -0.81", "50 0.15", "51 0.15", "52 0.15", "6 -0.57", "7 0.91", "8 0.26", "9 0.27" } }, { 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 { 1, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 2 anion", "1 3 acceptor", "1 5 cation", "3 4 6 10 cation", "5 4 6 10 11 12 rings", "6 11 12 16 18 19 20 rings", "6 17 23 24 25 26 27 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }