PC-Compounds ::= { { id { id cid 68697286 }, 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 { o, o, n, n, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 17, 17, 18, 19, 19, 19, 20, 20, 21, 22, 22, 23, 25, 26, 26, 26, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 23, 30, 24, 9, 15, 41, 10, 16, 15, 21, 16, 46, 47, 18, 21, 24, 27, 53, 10, 11, 31, 12, 32, 13, 33, 34, 14, 35, 36, 14, 37, 38, 39, 40, 17, 19, 18, 20, 22, 42, 43, 44, 23, 45, 24, 25, 48, 25, 50, 27, 28, 29, 49, 51, 52, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, order { single, single, double, single, single, single, single, double, double, 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, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 3, top 11, bottom 10, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 4, top 9, bottom 12, below 32, parity clockwise, 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 { { 56833, 10, -4 }, { -15756, 10, -4 }, { 8968, 10, -4 }, { -2411, 10, -4 }, { -3038, 10, -4 }, { -14962, 10, -4 }, { 8281, 10, -4 }, { -26701, 10, -4 }, { -2947, 10, -4 }, { -10943, 10, -4 }, { 91, 10, -3 }, { -23062, 10, -4 }, { -11354, 10, -4 }, { -19316, 10, -4 }, { 8902, 10, -4 }, { -5153, 10, -4 }, { 20885, 10, -4 }, { 20041, 10, -4 }, { 3758, 10, -4 }, { 33234, 10, -4 }, { -2618, 10, -4 }, { 31827, 10, -4 }, { 44855, 10, -4 }, { -15267, 10, -4 }, { 44146, 10, -4 }, { -47413, 10, -4 }, { -39971, 10, -4 }, { -48839, 10, -4 }, { -61207, 10, -4 }, { 68317, 10, -4 }, { -9308, 10, -4 }, { -14523, 10, -4 }, { 8119, 10, -4 }, { 5954, 10, -4 }, { -30258, 10, -4 }, { -28229, 10, -4 }, { -8229, 10, -4 }, { -17807, 10, -4 }, { -28425, 10, -4 }, { -13435, 10, -4 }, { 16291, 10, -4 }, { 10829, 10, -4 }, { -2399, 10, -4 }, { 9346, 10, -4 }, { 34204, 10, -4 }, { -1592, 10, -3 }, { -21846, 10, -4 }, { 31531, 10, -4 }, { -41572, 10, -4 }, { 52751, 10, -4 }, { -45382, 10, -4 }, { -39142, 10, -4 }, { -25672, 10, -4 }, { -54199, 10, -4 }, { -54411, 10, -4 }, { -39083, 10, -4 }, { -67544, 10, -4 }, { -60296, 10, -4 }, { -66312, 10, -4 }, { 76961, 10, -4 }, { 67649, 10, -4 }, { 7015, 10, -3 } }, y { { 869, 10, -4 }, { 39318, 10, -4 }, { -12699, 10, -4 }, { -30992, 10, -4 }, { 699, 10, -3 }, { -21737, 10, -4 }, { 27301, 10, -4 }, { 19752, 10, -4 }, { -20175, 10, -4 }, { -23705, 10, -4 }, { -32577, 10, -4 }, { -32435, 10, -4 }, { -41007, 10, -4 }, { -44737, 10, -4 }, { 774, 10, -4 }, { -29392, 10, -4 }, { 7102, 10, -4 }, { 20785, 10, -4 }, { -36906, 10, -4 }, { 391, 10, -4 }, { 2005, 10, -3 }, { 27461, 10, -4 }, { 7308, 10, -4 }, { 27136, 10, -4 }, { 20859, 10, -4 }, { 24737, 10, -4 }, { 25425, 10, -4 }, { 10181, 10, -4 }, { 31306, 10, -4 }, { 8618, 10, -4 }, { -14071, 10, -4 }, { -14268, 10, -4 }, { -38709, 10, -4 }, { -2957, 10, -3 }, { -26429, 10, -4 }, { -35671, 10, -4 }, { -50113, 10, -4 }, { -35427, 10, -4 }, { -50081, 10, -4 }, { -51664, 10, -4 }, { -18304, 10, -4 }, { -43313, 10, -4 }, { -43118, 10, -4 }, { -29729, 10, -4 }, { -10149, 10, -4 }, { -21314, 10, -4 }, { -16544, 10, -4 }, { 38072, 10, -4 }, { 30063, 10, -4 }, { 26916, 10, -4 }, { 19891, 10, -4 }, { 35841, 10, -4 }, { 9851, 10, -4 }, { 4223, 10, -4 }, { 9559, 10, -4 }, { 5513, 10, -4 }, { 26267, 10, -4 }, { 41817, 10, -4 }, { 30952, 10, -4 }, { 1905, 10, -4 }, { 12488, 10, -4 }, { 1655, 10, -3 } }, z { { 713, 10, -4 }, { -922, 10, -4 }, { -9318, 10, -4 }, { 9378, 10, -4 }, { -6452, 10, -4 }, { 277, 10, -2 }, { -126, 10, -4 }, { -6843, 10, -4 }, { -12762, 10, -4 }, { -151, 10, -4 }, { -20872, 10, -4 }, { -3519, 10, -4 }, { -24272, 10, -4 }, { -118, 10, -2 }, { -618, 10, -3 }, { 21838, 10, -4 }, { -2995, 10, -4 }, { 52, 10, -4 }, { 31501, 10, -4 }, { -2775, 10, -4 }, { -3366, 10, -4 }, { 3287, 10, -4 }, { 494, 10, -4 }, { -3496, 10, -4 }, { 3527, 10, -4 }, { 5751, 10, -4 }, { -7631, 10, -4 }, { 10213, 10, -4 }, { 4884, 10, -4 }, { 4142, 10, -4 }, { -19329, 10, -4 }, { 4104, 10, -4 }, { -15309, 10, -4 }, { -30139, 10, -4 }, { -9233, 10, -4 }, { 5589, 10, -4 }, { -29507, 10, -4 }, { -3117, 10, -3 }, { -14732, 10, -4 }, { -5659, 10, -4 }, { -5104, 10, -4 }, { 26154, 10, -4 }, { 38072, 10, -4 }, { 37578, 10, -4 }, { -5209, 10, -4 }, { 37797, 10, -4 }, { 22385, 10, -4 }, { 57, 10, -2 }, { 13365, 10, -4 }, { 6162, 10, -4 }, { -15388, 10, -4 }, { -10934, 10, -4 }, { -889, 10, -3 }, { 2744, 10, -4 }, { 19625, 10, -4 }, { 11926, 10, -4 }, { -2493, 10, -4 }, { 1954, 10, -4 }, { 14566, 10, -4 }, { 382, 10, -3 }, { 14367, 10, -4 }, { -3185, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "04183CC600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 845089, 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 { 61074, 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 { "10050765 1 18197774604646841284", "1100329 8 18118671129101025266", "11578080 2 17416110918665633704", "11991303 11 18333453148953228660", "12156800 1 17984387945551203235", "12160290 23 18194147280366221260", "12293681 4 17756141554774768946", "12440605 4 17977395154599381808", "12788726 201 17976241753857823160", "13140716 1 18270114755433841900", "13540713 5 18190456263715646700", "13692114 37 18129646595887062229", "138480 1 17261314700632417773", "13965767 371 17338197363814584962", "14674994 50 18201165450354225560", "14725015 67 18190187978577376803", "14844126 61 18269820052305583978", "14866123 147 18408595981382781282", "15361156 5 18192158299119331668", "15420108 30 18341605967970795695", "15664445 248 17547573674216142979", "15927050 60 18341045221146187334", "16728300 4 17318992963586374352", "20028762 73 17986384499616044399", "20567600 347 18192719946859184357", "21049683 118 18197468849101422081", "21133410 62 18190154907640817535", "21133410 90 16771273763282187051", "21197605 99 18339655520559036747", "21421861 104 17833554492575220577", "22956985 138 17318731257785094242", "23558518 356 18191862547007229868", "23559900 14 17187843122041442293", "238918 7 18265638561997575267", "38695281 34 18270961241789546413", "4015057 19 17039494259826419390", "9777508 108 18200584938153332937" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57576, 10, -2 }, { 1003, 10, -2 }, { 684, 10, -2 }, { 2, 10, 0 }, { 663, 10, -2 }, { 479, 10, -2 }, { -135, 10, -2 }, { -1254, 10, -2 }, { -204, 10, -2 }, { -716, 10, -2 }, { 53, 10, -2 }, { -96, 10, -2 }, { 376, 10, -2 }, { -62, 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 { 1207874, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3212, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 2, 111, 61, 41, 87, 58, 53, 121, 75, 50, 115, 105, 78, 132, 71, 133, 122, 54, 131, 79, 63, 119, 76, 60, 49, 55, 33, 90, 99, 74, 5, 112, 127, 39, 134, 102, 48, 21, 96, 88, 68, 64, 35, 101, 77, 25, 43, 128, 72, 57, 36, 120, 65, 86, 83, 94, 69, 114, 113, 47, 51, 123, 126, 109, 40, 91, 117, 82, 84, 23, 104, 103, 26, 81, 106, 38, 129, 11, 3, 46, 66, 32, 20, 15, 108, 56, 118, 37, 67, 89, 93, 8, 116, 73, 80, 100, 130, 52, 30, 4, 62, 85, 29, 95, 13, 24, 28, 12, 6, 16, 124, 59, 70, 44, 7, 125, 92, 98, 19, 22, 31, 10, 34, 42, 9, 27, 45, 14, 110, 18, 17, 97, 107 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.36", "10 0.25", "15 0.41", "16 0.44", "18 0.31", "19 0.06", "2 -0.57", "20 -0.15", "21 0.71", "22 -0.15", "23 0.08", "24 0.54", "25 -0.15", "27 0.3", "3 -0.87", "30 0.28", "4 -0.7", "41 0.4", "45 0.15", "46 0.4", "47 0.4", "48 0.15", "5 -0.62", "50 0.15", "53 0.37", "6 -0.85", "7 -0.62", "8 -0.73", "9 0.37" } }, { 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 { 92, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 6 donor", "1 8 donor", "3 26 28 29 hydrophobe", "3 3 5 15 cation", "3 4 6 16 cation", "3 5 7 21 cation", "6 17 18 20 22 23 25 rings", "6 5 7 15 17 18 21 rings", "6 9 10 11 12 13 14 rings" } } }, count { heavy-atom 30, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 18 } } }