PC-Compounds ::= { { id { id cid 36354 }, 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 }, element { cl, cl, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17 }, aid2 { 11, 12, 6, 9, 10, 6, 7, 22, 6, 8, 8, 18, 19, 20, 21, 11, 12, 13, 23, 24, 14, 15, 17, 25, 16, 26, 16, 27, 28, 29, 30 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, double, 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 }, conformers { { x { { 5813, 10, -4 }, { 7222, 10, -4 }, { -4965, 10, -4 }, { -16414, 10, -4 }, { -2884, 10, -3 }, { -16875, 10, -4 }, { -29634, 10, -4 }, { -38138, 10, -4 }, { 7615, 10, -4 }, { -4959, 10, -4 }, { 13473, 10, -4 }, { 14096, 10, -4 }, { -1813, 10, -4 }, { 25847, 10, -4 }, { 2647, 10, -3 }, { 32345, 10, -4 }, { 8757, 10, -4 }, { -31244, 10, -4 }, { -31688, 10, -4 }, { -44793, 10, -4 }, { -44285, 10, -4 }, { -8132, 10, -4 }, { 2311, 10, -4 }, { -14636, 10, -4 }, { -8951, 10, -4 }, { 30563, 10, -4 }, { 31668, 10, -4 }, { 4198, 10, -3 }, { 10307, 10, -4 }, { 1601, 10, -3 } }, y { { 15489, 10, -4 }, { -12839, 10, -4 }, { -3931, 10, -4 }, { 13223, 10, -4 }, { -318, 10, -3 }, { 1569, 10, -4 }, { 17741, 10, -4 }, { 6693, 10, -4 }, { 1827, 10, -4 }, { -1612, 10, -3 }, { 10919, 10, -4 }, { -1617, 10, -4 }, { -27761, 10, -4 }, { 16581, 10, -4 }, { 4047, 10, -4 }, { 13145, 10, -4 }, { -35786, 10, -4 }, { 18305, 10, -4 }, { 27501, 10, -4 }, { 10809, 10, -4 }, { 163, 10, -3 }, { 18309, 10, -4 }, { -15285, 10, -4 }, { -17861, 10, -4 }, { -30193, 10, -4 }, { 23688, 10, -4 }, { 1478, 10, -4 }, { 17555, 10, -4 }, { -44288, 10, -4 }, { -34023, 10, -4 } }, z { { 2468, 10, -3 }, { -21968, 10, -4 }, { 4202, 10, -4 }, { -6544, 10, -4 }, { 3025, 10, -4 }, { 503, 10, -4 }, { -9649, 10, -4 }, { -325, 10, -3 }, { 1084, 10, -4 }, { 12276, 10, -4 }, { 9878, 10, -4 }, { -10766, 10, -4 }, { 3442, 10, -4 }, { 6813, 10, -4 }, { -13831, 10, -4 }, { -504, 10, -3 }, { 5144, 10, -4 }, { -20453, 10, -4 }, { -5157, 10, -4 }, { 4411, 10, -4 }, { -10768, 10, -4 }, { -9367, 10, -4 }, { 20457, 10, -4 }, { 17126, 10, -4 }, { -4393, 10, -4 }, { 13552, 10, -4 }, { -23026, 10, -4 }, { -7426, 10, -4 }, { -1409, 10, -4 }, { 13008, 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 "00008E0200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 640626, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25371, 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 { "1 1 18262794068985993831", "12138202 97 18266467683642583654", "12326174 3 17987506035704231759", "12423570 1 9284821766230979794", "12500047 106 18263365948882954588", "12716301 132 18194675101861042458", "13132413 78 17401477148579910508", "13134695 92 17479696491684704229", "13294875 104 18199727198876720474", "13380537 58 18190182471717184990", "13464514 151 18123195601688965156", "13538477 17 16879349124119101257", "13583140 156 17911508016175225784", "13898156 1 17098602772294951546", "14817 1 11194139925634373606", "15852999 172 18342466975453101110", "16945 1 17560806519509514180", "18186145 218 18341344322135560061", "18410436 195 17544179489931364343", "20645476 183 18187927347725497608", "21524375 3 18200300125965395157", "23402539 116 18264200473333298837", "23419403 2 17695115180620759711", "23493267 7 18268155443040408760", "23526113 38 18201451288954340306", "23557571 272 17834127711684481660", "25 1 18060148638605681589", "2748010 2 18190202202602225163", "298252 57 17822302313597835792", "3071541 158 17684080284429464511", "430814 3 16877941671920965808", "6442390 28 18337407027479857467", "7364860 26 18119802517653915767", "77492 1 14692310455031267048", "81228 2 17689994961207725923" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 33865, 10, -2 }, { 456, 10, -2 }, { 295, 10, -2 }, { 183, 10, -2 }, { 269, 10, -2 }, { 312, 10, -2 }, { 15, 10, -2 }, { -318, 10, -2 }, { -152, 10, -2 }, { -58, 10, -2 }, { 94, 10, -2 }, { -66, 10, -2 }, { -21, 10, -2 }, { 78, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 695391, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1958, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 18, 16, 7, 14, 12, 15, 13, 17, 11, 6, 4, 8, 5, 10, 9, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.18", "10 0.51", "11 0.18", "12 0.18", "13 -0.29", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.3", "2 -0.18", "22 0.4", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.52", "30 0.15", "4 -0.82", "5 -0.7", "6 0.55", "7 0.37", "8 0.25", "9 0.1" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 46, 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 { "5", "1 17 hydrophobe", "1 4 donor", "4 3 4 5 6 cation", "5 4 5 6 7 8 rings", "6 9 11 12 14 15 16 rings" } } }, count { heavy-atom 17, 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 } } }