PC-Compounds ::= { { id { id cid 51743387 }, 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, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, element { o, o, o, 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, 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, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 16, 16, 16, 17, 17, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 31, 32, 32, 32 }, aid2 { 9, 18, 31, 15, 8, 9, 12, 15, 22, 49, 7, 9, 10, 33, 11, 34, 35, 13, 15, 36, 16, 37, 38, 14, 39, 40, 18, 41, 42, 17, 19, 20, 43, 44, 45, 46, 47, 21, 25, 27, 24, 48, 50, 51, 52, 23, 55, 26, 53, 54, 24, 29, 56, 57, 58, 59, 28, 60, 61, 30, 62, 32, 63, 64, 65, 66, 67, 31, 68, 69, 70, 71, 72 }, order { double, 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, double, single, single, single, single, single, single, single, single, single, double, double, 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 } }, stereo { tetrahedral { center 6, above 7, top 10, bottom 9, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 4, top 13, bottom 15, below 36, 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, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, conformers { { x { { 5142, 10, -4 }, { 15296, 10, -4 }, { 5166, 10, -4 }, { 7583, 10, -4 }, { -15047, 10, -4 }, { 25124, 10, -4 }, { 31776, 10, -4 }, { -5016, 10, -4 }, { 11805, 10, -4 }, { 23351, 10, -4 }, { 38874, 10, -4 }, { 15437, 10, -4 }, { -16922, 10, -4 }, { 44759, 10, -4 }, { -4243, 10, -4 }, { 14171, 10, -4 }, { -23016, 10, -4 }, { 19569, 10, -4 }, { -21803, 10, -4 }, { 51497, 10, -4 }, { -33991, 10, -4 }, { -16514, 10, -4 }, { -38874, 10, -4 }, { -32781, 10, -4 }, { -17966, 10, -4 }, { -24048, 10, -4 }, { 27041, 10, -4 }, { -38093, 10, -4 }, { -50614, 10, -4 }, { 27378, 10, -4 }, { 2009, 10, -3 }, { -45132, 10, -4 }, { 32282, 10, -4 }, { 3933, 10, -3 }, { 24486, 10, -4 }, { -6058, 10, -4 }, { 19119, 10, -4 }, { 33125, 10, -4 }, { 46845, 10, -4 }, { 31754, 10, -4 }, { 24289, 10, -4 }, { 9233, 10, -4 }, { 5207, 10, -3 }, { 36834, 10, -4 }, { 1809, 10, -3 }, { 13256, 10, -4 }, { 4091, 10, -4 }, { -17507, 10, -4 }, { -22279, 10, -4 }, { 44356, 10, -4 }, { 5564, 10, -3 }, { 59683, 10, -4 }, { -21862, 10, -4 }, { -658, 10, -3 }, { -38773, 10, -4 }, { -36526, 10, -4 }, { -9065, 10, -4 }, { -25451, 10, -4 }, { -16028, 10, -4 }, { -18333, 10, -4 }, { -24718, 10, -4 }, { 31671, 10, -4 }, { -44037, 10, -4 }, { -37692, 10, -4 }, { -59905, 10, -4 }, { -50722, 10, -4 }, { -50342, 10, -4 }, { 32312, 10, -4 }, { 17515, 10, -4 }, { -39619, 10, -4 }, { -55184, 10, -4 }, { -46082, 10, -4 } }, y { { 15617, 10, -4 }, { -26723, 10, -4 }, { -11512, 10, -4 }, { 1069, 10, -4 }, { -21466, 10, -4 }, { 18467, 10, -4 }, { 23797, 10, -4 }, { -5988, 10, -4 }, { 11579, 10, -4 }, { 29703, 10, -4 }, { 13153, 10, -4 }, { -3729, 10, -4 }, { 3279, 10, -4 }, { 19269, 10, -4 }, { -13016, 10, -4 }, { 40821, 10, -4 }, { 6047, 10, -4 }, { -18064, 10, -4 }, { 9102, 10, -4 }, { 8731, 10, -4 }, { 14638, 10, -4 }, { -2964, 10, -3 }, { 2046, 10, -3 }, { 17692, 10, -4 }, { -71, 10, -4 }, { -22453, 10, -4 }, { -24647, 10, -4 }, { -18111, 10, -4 }, { 2964, 10, -3 }, { -38223, 10, -4 }, { -38968, 10, -4 }, { -10452, 10, -4 }, { 11209, 10, -4 }, { 31272, 10, -4 }, { 29067, 10, -4 }, { -14118, 10, -4 }, { 25583, 10, -4 }, { 33948, 10, -4 }, { 8466, 10, -4 }, { 5256, 10, -4 }, { 2179, 10, -4 }, { -2841, 10, -4 }, { 27004, 10, -4 }, { 24123, 10, -4 }, { 45671, 10, -4 }, { 48529, 10, -4 }, { 37133, 10, -4 }, { 7171, 10, -4 }, { -22164, 10, -4 }, { 1023, 10, -4 }, { 13317, 10, -4 }, { 3874, 10, -4 }, { -38718, 10, -4 }, { -32585, 10, -4 }, { 16828, 10, -4 }, { 22121, 10, -4 }, { 5222, 10, -4 }, { 847, 10, -4 }, { -10784, 10, -4 }, { -13617, 10, -4 }, { -29075, 10, -4 }, { -20228, 10, -4 }, { -2694, 10, -3 }, { -11747, 10, -4 }, { 23905, 10, -4 }, { 35313, 10, -4 }, { 36943, 10, -4 }, { -46437, 10, -4 }, { -47036, 10, -4 }, { -1356, 10, -4 }, { -7533, 10, -4 }, { -16589, 10, -4 } }, z { { -8825, 10, -4 }, { 28217, 10, -4 }, { -14363, 10, -4 }, { 8983, 10, -4 }, { -8717, 10, -4 }, { 4165, 10, -4 }, { -8723, 10, -4 }, { 6905, 10, -4 }, { 771, 10, -4 }, { 14594, 10, -4 }, { -17192, 10, -4 }, { 20337, 10, -4 }, { 7743, 10, -4 }, { -29924, 10, -4 }, { -6595, 10, -4 }, { 964, 10, -3 }, { 19981, 10, -4 }, { 18654, 10, -4 }, { -3954, 10, -4 }, { -38566, 10, -4 }, { 2052, 10, -3 }, { -20544, 10, -4 }, { 8823, 10, -4 }, { -3414, 10, -4 }, { 32635, 10, -4 }, { -31686, 10, -4 }, { 9164, 10, -4 }, { -27437, 10, -4 }, { 9396, 10, -4 }, { 1315, 10, -3 }, { 24794, 10, -4 }, { -38531, 10, -4 }, { 8085, 10, -4 }, { -5941, 10, -4 }, { -15, 10, -1 }, { 14159, 10, -4 }, { 23826, 10, -4 }, { 17171, 10, -4 }, { -11298, 10, -4 }, { -19871, 10, -4 }, { 22572, 10, -4 }, { 29286, 10, -4 }, { -27302, 10, -4 }, { -35737, 10, -4 }, { 656, 10, -4 }, { 17368, 10, -4 }, { 7526, 10, -4 }, { -13734, 10, -4 }, { -1617, 10, -4 }, { -41637, 10, -4 }, { -47599, 10, -4 }, { -33159, 10, -4 }, { -1756, 10, -3 }, { -24099, 10, -4 }, { 30039, 10, -4 }, { -12605, 10, -4 }, { 36107, 10, -4 }, { 40603, 10, -4 }, { 31741, 10, -4 }, { -34797, 10, -4 }, { -40399, 10, -4 }, { 456, 10, -4 }, { -24809, 10, -4 }, { -18544, 10, -4 }, { 8646, 10, -4 }, { 18765, 10, -4 }, { 1237, 10, -4 }, { 816, 10, -3 }, { 31498, 10, -4 }, { -41119, 10, -4 }, { -35332, 10, -4 }, { -47546, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "03158A9B0000000E" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 616633, 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 { 50751, 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 { "10190108 129 17828800509181172307", "10369192 42 16807040781754309468", "10756046 70 18267016163724804931", "107951 10 17900297287858772718", "11421498 54 17908675656604387803", "11578080 2 15357973404659266198", "12160290 23 17561358513771802051", "12293681 160 17477458264210371825", "12788726 201 17772728680429066943", "133893 2 17823113718935564258", "13642711 20 17824290149365090926", "15420108 30 18129931282930156961", "17818456 19 17700656706819987847", "17980427 26 18041294170342163830", "19319366 153 18189071849209571864", "21756936 100 17825130330893914564", "23419403 2 17112482831111876762", "266924 78 18040984159624051667", "3380486 145 17541612246803534456", "57527585 103 17544492202637898512" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63097, 10, -2 }, { 84, 10, -1 }, { 493, 10, -2 }, { 435, 10, -2 }, { 102, 10, -2 }, { 107, 10, -2 }, { -263, 10, -2 }, { -405, 10, -2 }, { -713, 10, -2 }, { -119, 10, -2 }, { 146, 10, -2 }, { -109, 10, -2 }, { 29, 10, -1 }, { -634, 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 { 1287456, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3653, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 14, 17, 46, 26, 18, 34, 36, 5, 24, 3, 45, 47, 9, 38, 33, 19, 39, 8, 43, 44, 4, 29, 16, 37, 11, 28, 35, 2, 20, 42, 22, 31, 27, 7, 23, 12, 10, 40, 30, 13, 41, 21, 6, 32, 48, 15, 25, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.57", "12 0.48", "13 -0.14", "15 0.57", "17 -0.14", "18 -0.04", "19 -0.15", "2 -0.28", "21 -0.15", "22 0.3", "23 -0.14", "24 -0.15", "25 0.14", "27 -0.15", "29 0.14", "3 -0.57", "30 -0.15", "31 -0.01", "4 -0.66", "48 0.15", "49 0.37", "5 -0.73", "55 0.15", "56 0.15", "6 0.06", "62 0.15", "68 0.15", "69 0.15", "8 0.5", "9 0.57" } }, { 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 { 15, 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 16 hydrophobe", "1 2 acceptor", "1 20 hydrophobe", "1 3 acceptor", "1 32 hydrophobe", "1 5 donor", "5 2 18 27 30 31 rings", "5 6 7 10 11 14 hydrophobe", "6 13 17 19 21 23 24 rings" } } }, count { heavy-atom 32, 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 2 } } }