PC-Compounds ::= { { id { id cid 71307 }, 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 }, element { cl, o, n, n, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 9, 10, 10, 11, 11, 12, 13 }, aid2 { 12, 8, 6, 8, 18, 7, 20, 21, 9, 13, 7, 14, 15, 16, 17, 9, 10, 11, 19, 12, 22, 13, 23 }, order { single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { -48389, 10, -4 }, { 12609, 10, -4 }, { 16707, 10, -4 }, { 52446, 10, -4 }, { -8985, 10, -4 }, { 31173, 10, -4 }, { 3797, 10, -3 }, { 8682, 10, -4 }, { -5805, 10, -4 }, { -14463, 10, -4 }, { -27907, 10, -4 }, { -319, 10, -2 }, { -22138, 10, -4 }, { 33533, 10, -4 }, { 34355, 10, -4 }, { 35414, 10, -4 }, { 34491, 10, -4 }, { 12579, 10, -4 }, { -11332, 10, -4 }, { 55804, 10, -4 }, { 56883, 10, -4 }, { -35162, 10, -4 }, { -2461, 10, -3 } }, y { { -752, 10, -3 }, { 17693, 10, -4 }, { -4813, 10, -4 }, { -4143, 10, -4 }, { -9755, 10, -4 }, { -3596, 10, -4 }, { -5183, 10, -4 }, { 612, 10, -3 }, { 3177, 10, -4 }, { 13491, 10, -4 }, { 10187, 10, -4 }, { -3076, 10, -4 }, { -12582, 10, -4 }, { 6131, 10, -4 }, { -11455, 10, -4 }, { -14883, 10, -4 }, { 2558, 10, -4 }, { -14068, 10, -4 }, { 23821, 10, -4 }, { -11519, 10, -4 }, { -5747, 10, -4 }, { 18037, 10, -4 }, { -23102, 10, -4 } }, z { { 2906, 10, -4 }, { -1443, 10, -4 }, { -514, 10, -3 }, { 5503, 10, -4 }, { -247, 10, -3 }, { -6589, 10, -4 }, { 6978, 10, -4 }, { -2667, 10, -4 }, { -1187, 10, -4 }, { 1287, 10, -4 }, { 2592, 10, -4 }, { 137, 10, -3 }, { -1141, 10, -4 }, { -11052, 10, -4 }, { -13524, 10, -4 }, { 11393, 10, -4 }, { 13907, 10, -4 }, { -5863, 10, -4 }, { 2234, 10, -4 }, { -678, 10, -4 }, { 14537, 10, -4 }, { 4557, 10, -4 }, { -2203, 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 "0001168B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 172333, 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 { 30446, 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 { "10130415 120 18340493347717704025", "10465860 250 18411976945199196352", "11062470 55 14117519831057701335", "11401426 45 18273211989636671039", "12251169 10 18343582962290574822", "124424 183 18259701194564249653", "13690532 89 18333732424917037495", "14115302 16 17458636643519012486", "14252887 29 18131360678527514462", "15375462 189 18113613465701586826", "18186145 218 12251910295542863014", "18522853 276 18342459240000723057", "200 152 16008746905099280170", "20279233 1 17917434211342987590", "20510252 161 17988365853892312993", "20871998 22 18270972245337399382", "21119208 17 8286198353307637298", "21501925 9 18413388752140754876", "22485316 2 18114176406975278952", "2297311 6 18201450142762477412", "23402539 116 18201712960395843189", "42 15 18408605868027952067", "43471831 8 18263927644158072331", "449060 50 17203324516437796018", "4990 188 12901545732496667114", "5104073 3 18269002045497471675", "7364860 26 18198626725261341488" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 24859, 10, -2 }, { 887, 10, -2 }, { 136, 10, -2 }, { 73, 10, -2 }, { 501, 10, -2 }, { 37, 10, -2 }, { 2, 10, -2 }, { -294, 10, -2 }, { 192, 10, -2 }, { -53, 10, -2 }, { -1, 10, -2 }, { 31, 10, -2 }, { -5, 10, -2 }, { -17, 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 { 499548, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1463, 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, 15, 10, 7, 12, 20, 21, 14, 18, 9, 2, 16, 4, 8, 17, 19, 11, 3, 13, 5, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.18", "10 -0.15", "11 -0.15", "12 0.18", "13 0.16", "18 0.37", "19 0.15", "2 -0.57", "20 0.36", "21 0.36", "22 0.15", "23 0.15", "3 -0.73", "4 -0.99", "5 -0.62", "6 0.3", "7 0.27", "8 0.54", "9 0.4" } }, { 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 { 4, 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 { "6", "1 2 acceptor", "1 3 donor", "1 4 cation", "1 4 donor", "1 5 acceptor", "6 5 9 10 11 12 13 rings" } } }, count { heavy-atom 13, 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 2 } } }