PC-Compounds ::= { { id { id cid 35596394 }, 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 }, 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, 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, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 25, 25, 26 }, aid2 { 12, 16, 26, 15, 6, 12, 38, 13, 15, 39, 7, 8, 27, 9, 28, 29, 10, 30, 31, 11, 32, 33, 11, 34, 35, 36, 37, 13, 14, 16, 40, 17, 20, 18, 19, 21, 22, 23, 41, 25, 42, 24, 43, 44, 45, 46, 24, 47, 48, 26, 49, 50 }, 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, double, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single } }, stereo { planar { left 13, ltop 5, lbottom 12, right 14, rtop 40, rbottom 16, parity opposite, 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 }, conformers { { x { { -9006, 10, -4 }, { -29251, 10, -4 }, { 16315, 10, -4 }, { -11969, 10, -4 }, { 1291, 10, -3 }, { -18792, 10, -4 }, { -33906, 10, -4 }, { -15584, 10, -4 }, { -40548, 10, -4 }, { -22257, 10, -4 }, { -37303, 10, -4 }, { -7598, 10, -4 }, { -628, 10, -4 }, { -8189, 10, -4 }, { 20584, 10, -4 }, { -22741, 10, -4 }, { 35108, 10, -4 }, { 41442, 10, -4 }, { 4242, 10, -3 }, { -31608, 10, -4 }, { 55087, 10, -4 }, { 33852, 10, -4 }, { 56066, 10, -4 }, { 624, 10, -2 }, { -44386, 10, -4 }, { -42418, 10, -4 }, { -15055, 10, -4 }, { -36064, 10, -4 }, { -38442, 10, -4 }, { -19042, 10, -4 }, { -4738, 10, -4 }, { -37236, 10, -4 }, { -51406, 10, -4 }, { -20366, 10, -4 }, { -17793, 10, -4 }, { -41963, 10, -4 }, { -41645, 10, -4 }, { -10692, 10, -4 }, { 17426, 10, -4 }, { -3429, 10, -4 }, { 37642, 10, -4 }, { -29242, 10, -4 }, { 6018, 10, -3 }, { 31304, 10, -4 }, { 24687, 10, -4 }, { 39715, 10, -4 }, { 61764, 10, -4 }, { 73026, 10, -4 }, { -53848, 10, -4 }, { -48996, 10, -4 } }, y { { -5077, 10, -4 }, { -20122, 10, -4 }, { 6823, 10, -4 }, { 8684, 10, -4 }, { -11411, 10, -4 }, { 19367, 10, -4 }, { 16879, 10, -4 }, { 32969, 10, -4 }, { 18771, 10, -4 }, { 34833, 10, -4 }, { 32417, 10, -4 }, { -2784, 10, -4 }, { -1248, 10, -3 }, { -21777, 10, -4 }, { -1772, 10, -4 }, { -23304, 10, -4 }, { -2041, 10, -4 }, { 8955, 10, -4 }, { -13548, 10, -4 }, { -27891, 10, -4 }, { 8444, 10, -4 }, { 21403, 10, -4 }, { -1406, 10, -3 }, { -3064, 10, -4 }, { -27505, 10, -4 }, { -22707, 10, -4 }, { 19436, 10, -4 }, { 6815, 10, -4 }, { 23912, 10, -4 }, { 40916, 10, -4 }, { 34199, 10, -4 }, { 10872, 10, -4 }, { 17704, 10, -4 }, { 45007, 10, -4 }, { 28026, 10, -4 }, { 40267, 10, -4 }, { 33162, 10, -4 }, { 9475, 10, -4 }, { -18045, 10, -4 }, { -28648, 10, -4 }, { -22182, 10, -4 }, { -31121, 10, -4 }, { 16927, 10, -4 }, { 26832, 10, -4 }, { 19086, 10, -4 }, { 28156, 10, -4 }, { -23014, 10, -4 }, { -3463, 10, -4 }, { -30356, 10, -4 }, { -20649, 10, -4 } }, z { { -20602, 10, -4 }, { -6356, 10, -4 }, { -11989, 10, -4 }, { -2211, 10, -4 }, { 2037, 10, -4 }, { -9169, 10, -4 }, { -9614, 10, -4 }, { -2883, 10, -4 }, { 4023, 10, -4 }, { 10745, 10, -4 }, { 10024, 10, -4 }, { -8607, 10, -4 }, { 456, 10, -4 }, { 6558, 10, -4 }, { -432, 10, -3 }, { 5142, 10, -4 }, { -1184, 10, -4 }, { 4607, 10, -4 }, { -4128, 10, -4 }, { 14605, 10, -4 }, { 7454, 10, -4 }, { 7864, 10, -4 }, { -1283, 10, -4 }, { 4509, 10, -4 }, { 8532, 10, -4 }, { -4209, 10, -4 }, { -19485, 10, -4 }, { -13368, 10, -4 }, { -16718, 10, -4 }, { -9616, 10, -4 }, { -1814, 10, -4 }, { 10874, 10, -4 }, { 2985, 10, -4 }, { 14359, 10, -4 }, { 18088, 10, -4 }, { 3942, 10, -4 }, { 20057, 10, -4 }, { 7837, 10, -4 }, { 8286, 10, -4 }, { 13527, 10, -4 }, { -8688, 10, -4 }, { 24647, 10, -4 }, { 11951, 10, -4 }, { -1294, 10, -4 }, { 13395, 10, -4 }, { 14196, 10, -4 }, { -3586, 10, -4 }, { 672, 10, -3 }, { 12895, 10, -4 }, { -12525, 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 "021F286A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 58635, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40601, 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 { "10319926 262 18338784647199340394", "1100329 8 18408610275345399373", "11405975 8 18411133594353714794", "11646440 116 18116724095961556483", "12107183 9 17975970973961986506", "12293681 4 18129947754625479232", "12422481 6 18267329636740446171", "12788726 201 18191886705912920110", "12930653 34 18411984628700990838", "13073987 5 18409158923358100402", "13140716 1 18410016558632032829", "13583140 156 17988921167742093214", "14178342 30 18260828177177715566", "14713325 29 18411983533478821579", "14866123 147 18262800648881406778", "14955137 171 18046636878200152675", "15042514 8 18335425668576519453", "15131766 46 16341156917223556288", "15338160 23 18340494442792511368", "15775530 1 17984450475843331247", "17844677 252 18412266172918761334", "21033648 29 17845637223652825378", "21236236 1 18409728465120995559", "22182937 141 18341613672572711536", "22224240 67 18267592300035323641", "23557571 272 18411139164430399374", "23559900 14 18261945357862811662", "23845131 108 17977111158998744041", "25147074 1 17822591489783140308", "283562 15 18335415790189103883", "312423 11 17895204354357009828", "350125 39 18409734001692276428", "392239 28 18340779178081806361", "4058900 60 17835245541116095545", "4073 2 18410012105605320218", "469060 322 16877655777454536751", "5104073 3 18337660963495291266", "5171179 24 17772736389890348657", "59755656 520 18263928726357240932", "6004065 56 17907290306397939903", "79837 15 18266748969567296249", "9981440 41 17845365557727381767" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5075, 10, -1 }, { 1202, 10, -2 }, { 429, 10, -2 }, { 121, 10, -2 }, { 1635, 10, -2 }, { 164, 10, -2 }, { -15, 10, -2 }, { -162, 10, -2 }, { 246, 10, -2 }, { -725, 10, -2 }, { 14, 10, -1 }, { -69, 10, -2 }, { 5, 10, -2 }, { 75, 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 { 1082223, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2791, 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, 14, 48, 2, 58, 43, 38, 49, 67, 42, 31, 46, 55, 35, 29, 22, 69, 28, 54, 72, 63, 39, 53, 61, 6, 32, 70, 56, 19, 73, 34, 23, 20, 13, 40, 52, 21, 71, 45, 18, 57, 25, 11, 62, 51, 26, 75, 36, 9, 10, 4, 24, 66, 16, 37, 44, 33, 30, 12, 59, 50, 15, 64, 3, 68, 74, 27, 5, 47, 7, 41, 65, 8, 60, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.57", "12 0.62", "13 0.12", "14 -0.11", "15 0.54", "16 0.09", "17 0.09", "18 -0.14", "19 -0.15", "2 -0.28", "20 -0.15", "21 -0.15", "22 0.14", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.01", "3 -0.57", "38 0.37", "39 0.37", "4 -0.73", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.54", "50 0.15", "6 0.3" } }, { 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 { 82, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "5 2 16 20 25 26 rings", "6 17 18 19 21 23 24 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }