PC-Compounds ::= { { id { id cid 1390693 }, 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 }, element { br, s, o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 4, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 29, 30, 30, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36 }, aid2 { 37, 5, 6, 9, 32, 18, 21, 10, 11, 14, 12, 13, 15, 16, 47, 12, 38, 39, 13, 40, 41, 42, 43, 44, 45, 16, 18, 17, 20, 21, 23, 24, 19, 22, 27, 25, 46, 22, 28, 26, 29, 48, 49, 50, 26, 51, 52, 30, 53, 31, 54, 55, 56, 57, 31, 58, 59, 33, 34, 35, 60, 36, 61, 37, 62, 37, 63 }, order { single, double, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, 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, 58, 59, 60, 61, 62, 63 }, conformers { { x { { -45158, 10, -4 }, { 14377, 10, -4 }, { 26519, 10, -4 }, { 39461, 10, -4 }, { 23213, 10, -4 }, { 16907, 10, -4 }, { 604, 10, -3 }, { -217, 10, -2 }, { 12545, 10, -4 }, { 367, 10, -4 }, { -2794, 10, -4 }, { -12715, 10, -4 }, { -15897, 10, -4 }, { 188, 10, -2 }, { -35467, 10, -4 }, { 22638, 10, -4 }, { -44187, 10, -4 }, { 29426, 10, -4 }, { 43589, 10, -4 }, { -41241, 10, -4 }, { 36627, 10, -4 }, { 47075, 10, -4 }, { -57884, 10, -4 }, { -38465, 10, -4 }, { -54938, 10, -4 }, { -63262, 10, -4 }, { 53625, 10, -4 }, { 6054, 10, -3 }, { -67012, 10, -4 }, { 67043, 10, -4 }, { 70494, 10, -4 }, { -2005, 10, -4 }, { -11167, 10, -4 }, { -5358, 10, -4 }, { -24095, 10, -4 }, { -18285, 10, -4 }, { -27653, 10, -4 }, { -1486, 10, -4 }, { 7248, 10, -4 }, { 1845, 10, -4 }, { -4812, 10, -4 }, { -17424, 10, -4 }, { -10689, 10, -4 }, { -14639, 10, -4 }, { -22803, 10, -4 }, { -34951, 10, -4 }, { 303, 10, -3 }, { -44894, 10, -4 }, { -37227, 10, -4 }, { -28738, 10, -4 }, { -5912, 10, -3 }, { -73911, 10, -4 }, { 51213, 10, -4 }, { 63468, 10, -4 }, { -63349, 10, -4 }, { -77068, 10, -4 }, { -67989, 10, -4 }, { 74806, 10, -4 }, { 80943, 10, -4 }, { -8621, 10, -4 }, { 1773, 10, -4 }, { -31283, 10, -4 }, { -20903, 10, -4 } }, y { { 45313, 10, -4 }, { 28147, 10, -4 }, { -31492, 10, -4 }, { 17151, 10, -4 }, { 30991, 10, -4 }, { 33951, 10, -4 }, { -14565, 10, -4 }, { -15496, 10, -4 }, { 11263, 10, -4 }, { -26075, 10, -4 }, { -8588, 10, -4 }, { -22077, 10, -4 }, { -4314, 10, -4 }, { -10238, 10, -4 }, { -15207, 10, -4 }, { 1793, 10, -4 }, { -25401, 10, -4 }, { -20314, 10, -4 }, { -16602, 10, -4 }, { -4538, 10, -4 }, { 5976, 10, -4 }, { -3943, 10, -4 }, { -24944, 10, -4 }, { -36854, 10, -4 }, { -4079, 10, -4 }, { -14281, 10, -4 }, { -25948, 10, -4 }, { -599, 10, -4 }, { -3574, 10, -3 }, { -22596, 10, -4 }, { -9945, 10, -4 }, { 32867, 10, -4 }, { 36121, 10, -4 }, { 33221, 10, -4 }, { 39844, 10, -4 }, { 36943, 10, -4 }, { 40253, 10, -4 }, { -34123, 10, -4 }, { -30006, 10, -4 }, { 26, 10, -4 }, { -16007, 10, -4 }, { -31053, 10, -4 }, { -15212, 10, -4 }, { 4283, 10, -4 }, { -1191, 10, -4 }, { 3512, 10, -4 }, { 7547, 10, -4 }, { -39612, 10, -4 }, { -45549, 10, -4 }, { -34555, 10, -4 }, { 422, 10, -3 }, { -13761, 10, -4 }, { -35886, 10, -4 }, { 9205, 10, -4 }, { -45611, 10, -4 }, { -34698, 10, -4 }, { -35356, 10, -4 }, { -29863, 10, -4 }, { -7357, 10, -4 }, { 35779, 10, -4 }, { 30592, 10, -4 }, { 42372, 10, -4 }, { 37189, 10, -4 } }, z { { -12628, 10, -4 }, { 4388, 10, -4 }, { -8585, 10, -4 }, { 9475, 10, -4 }, { -6756, 10, -4 }, { 17435, 10, -4 }, { -3406, 10, -4 }, { 82, 10, -3 }, { 6037, 10, -4 }, { 3566, 10, -4 }, { -13386, 10, -4 }, { 10396, 10, -4 }, { -6781, 10, -4 }, { -1321, 10, -4 }, { 3319, 10, -4 }, { 3149, 10, -4 }, { -1216, 10, -4 }, { -4433, 10, -4 }, { -2404, 10, -4 }, { 10607, 10, -4 }, { 534, 10, -3 }, { 2307, 10, -4 }, { 1391, 10, -4 }, { -8963, 10, -4 }, { 1321, 10, -3 }, { 8601, 10, -4 }, { -5252, 10, -4 }, { 4176, 10, -4 }, { -3426, 10, -4 }, { -3381, 10, -4 }, { 1325, 10, -4 }, { -291, 10, -4 }, { 9557, 10, -4 }, { -13714, 10, -4 }, { 5865, 10, -4 }, { -17406, 10, -4 }, { -7616, 10, -4 }, { -3657, 10, -4 }, { 11147, 10, -4 }, { -18337, 10, -4 }, { -21216, 10, -4 }, { 14579, 10, -4 }, { 18713, 10, -4 }, { -167, 10, -4 }, { -14721, 10, -4 }, { 14359, 10, -4 }, { 6243, 10, -4 }, { -17386, 10, -4 }, { -2425, 10, -4 }, { -13421, 10, -4 }, { 18832, 10, -4 }, { 10708, 10, -4 }, { -8932, 10, -4 }, { 7835, 10, -4 }, { -416, 10, -4 }, { 802, 10, -4 }, { -14323, 10, -4 }, { -5597, 10, -4 }, { 2774, 10, -4 }, { 20104, 10, -4 }, { -21465, 10, -4 }, { 13617, 10, -4 }, { -27953, 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 "0015386500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1268066, 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 { 66024, 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 18122064209474291534", "10675989 125 17901957662360918028", "10688039 33 18333734628092939548", "1100329 8 17400356750932934386", "12156800 1 18123500230839741637", "12166972 35 18130792316530399819", "12422481 6 18271814518626378081", "12645989 146 18341054107011711143", "12788726 201 18260824865183008874", "13383668 254 16056295282081481922", "13560911 43 18261388979256982434", "14295345 954 17835515299257836611", "14681490 219 18408322185417595642", "14725015 67 18336254725802333066", "14849402 71 18197784507996640864", "15276724 80 18410298042879023724", "15400415 2 17474108696500174560", "15419008 47 17895745301383248527", "15420108 30 16827540321229899304", "15483637 11 18337387145992088269", "16993438 75 18263647256356246105", "18608769 82 18338517443633965224", "21049683 271 18339086020363523702", "21133410 90 17346872343576772849", "21360443 126 18189613830901058932", "23559900 14 18197493137611147707", "244849 19 17702356538784871760", "24771293 8 17915448605793225690", "3103668 31 18260824852962901133", "4015057 19 18120934168944662811", "4144715 1 18190746543095512107", "4409770 3 18265331703864384661", "469060 322 17023476222155236436", "484989 97 18341334380330423928", "513202 73 18334581209033234065", "513532 50 17771363129652335692", "5171179 24 18270949224065247137", "59520647 119 18263924342182900597" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 73281, 10, -2 }, { 1529, 10, -2 }, { 686, 10, -2 }, { 124, 10, -2 }, { 714, 10, -2 }, { 632, 10, -2 }, { -5, 10, -2 }, { -1412, 10, -2 }, { 84, 10, -2 }, { -915, 10, -2 }, { -154, 10, -2 }, { -77, 10, -2 }, { 76, 10, -2 }, { 208, 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 { 1581317, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4096, 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, 55, 56, 18, 38, 53, 57, 59, 21, 50, 58, 60, 37, 48, 35, 17, 19, 40, 27, 42, 39, 31, 28, 7, 6, 23, 15, 61, 51, 54, 52, 8, 47, 29, 41, 9, 49, 5, 14, 34, 12, 24, 2, 45, 43, 33, 10, 32, 44, 46, 3, 30, 20, 4, 36, 22, 16, 13, 11, 26, 25 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "49", "1 -0.11", "10 0.37", "11 0.37", "12 0.37", "13 0.37", "14 0.11", "15 0.1", "16 0.21", "17 -0.14", "18 0.47", "19 0.09", "2 1.45", "20 -0.15", "21 0.47", "22 0.09", "23 -0.14", "24 0.14", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.14", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.01", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 0.11", "4 -0.57", "46 0.15", "47 0.42", "5 -0.65", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "58 0.15", "59 0.15", "6 -0.65", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "7 -0.84", "8 -0.84", "9 -0.75" } }, { 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 { 62, 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 { "13", "1 1 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 8 cation", "1 9 donor", "6 14 16 18 19 21 22 rings", "6 15 17 20 23 25 26 rings", "6 19 22 27 28 30 31 rings", "6 32 33 34 35 36 37 rings", "6 7 8 10 11 12 13 rings" } } }, count { heavy-atom 37, 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 3 } } }