PC-Compounds ::= { { id { id cid 10130882 }, 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 }, element { cl, o, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 9, 9, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 16 }, aid2 { 15, 8, 6, 11, 20, 8, 10, 21, 6, 7, 8, 9, 17, 18, 10, 13, 12, 19, 14, 12, 22, 23, 24, 15, 25, 16, 26, 16, 27 }, order { single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 8, below 9, parity any, 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 }, conformers { { x { { -39361, 10, -4 }, { 22259, 10, -4 }, { 2934, 10, -3 }, { -1169, 10, -4 }, { 8868, 10, -4 }, { 14818, 10, -4 }, { -6237, 10, -4 }, { 11358, 10, -4 }, { 14868, 10, -4 }, { -1148, 10, -3 }, { 32866, 10, -4 }, { 2575, 10, -3 }, { -14704, 10, -4 }, { -25052, 10, -4 }, { -28499, 10, -4 }, { -33624, 10, -4 }, { 12743, 10, -4 }, { 10244, 10, -4 }, { 10178, 10, -4 }, { 33011, 10, -4 }, { -2661, 10, -4 }, { 30838, 10, -4 }, { 43656, 10, -4 }, { 29639, 10, -4 }, { -1068, 10, -3 }, { -28975, 10, -4 }, { -44368, 10, -4 } }, y { { 22318, 10, -4 }, { -21215, 10, -4 }, { 7405, 10, -4 }, { -21926, 10, -4 }, { -333, 10, -4 }, { 5703, 10, -4 }, { 294, 10, -4 }, { -15688, 10, -4 }, { 5503, 10, -4 }, { -12617, 10, -4 }, { 1636, 10, -3 }, { 13314, 10, -4 }, { 11247, 10, -4 }, { -15161, 10, -4 }, { 8944, 10, -4 }, { -415, 10, -3 }, { -856, 10, -4 }, { 15407, 10, -4 }, { 3486, 10, -4 }, { 11196, 10, -4 }, { -31945, 10, -4 }, { 26765, 10, -4 }, { 15518, 10, -4 }, { 17646, 10, -4 }, { 21328, 10, -4 }, { -25264, 10, -4 }, { -5846, 10, -4 } }, z { { -649, 10, -4 }, { 754, 10, -4 }, { -11773, 10, -4 }, { 467, 10, -4 }, { 58, 10, -4 }, { -12861, 10, -4 }, { -48, 10, -4 }, { 459, 10, -4 }, { 12583, 10, -4 }, { 187, 10, -4 }, { -713, 10, -4 }, { 12138, 10, -4 }, { -303, 10, -4 }, { 156, 10, -4 }, { -34, 10, -3 }, { -115, 10, -4 }, { -21411, 10, -4 }, { -15204, 10, -4 }, { 22178, 10, -4 }, { -20495, 10, -4 }, { 694, 10, -4 }, { -3513, 10, -4 }, { 977, 10, -4 }, { 213, 10, -2 }, { -46, 10, -3 }, { 342, 10, -4 }, { -142, 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 "009A95C200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 37825, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 35613, 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 { "10465860 228 18335985259591208649", "10498660 4 18410855469209363037", "10608611 8 18411978044642265217", "11725454 13 16771226384986332800", "12173636 292 18050563246933301356", "12423570 1 10936678996112885264", "12491281 212 18260554462615941640", "12932764 1 18060420239826982231", "13132413 78 17622162360942682456", "13140716 1 18336263423496242115", "13380535 21 18411426098368520139", "13464514 151 18201449025601689664", "13538477 17 17679575911665717930", "13693222 7 18335417941930217605", "13764800 53 18409175432632066017", "14614273 12 18261662762115999173", "14897335 6 18410288091064921117", "15219456 202 18412823573188971347", "15490181 7 18057876038397289586", "15775835 57 18413394228440328609", "16945 1 18265894855180134787", "17357990 137 17749674107490403772", "1813 80 17023729123579469130", "18186145 218 18060150846192478576", "18981168 100 18042391465808740629", "20510252 161 18198065991484275281", "20511035 2 18411135805681954727", "20525323 117 18335131046757403351", "21501502 16 18411132515852842579", "2334 1 18410292514828592299", "23402539 116 18125711529190536956", "23419403 2 17117715226591361674", "23493267 7 17822583784015608018", "23559900 14 18201730587395728780", "25 1 18131361786191116441", "2748010 2 18409453565997704087", "276578 36 18410581677453761168", "305870 269 18408036312457131450", "3071541 158 18120655725744812342", "350125 39 18337959982822646123", "53812653 166 18271527588682193256", "7364860 26 18270681961383043694", "77492 1 17459461324568705384", "81228 2 17335053945981266018" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 31531, 10, -2 }, { 584, 10, -2 }, { 232, 10, -2 }, { 98, 10, -2 }, { 231, 10, -2 }, { 47, 10, -2 }, { -1, 10, -2 }, { -327, 10, -2 }, { -16, 10, -2 }, { 42, 10, -2 }, { 1, 10, -1 }, { -76, 10, -2 }, { -29, 10, -2 }, { 13, 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 { 68613, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1739, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.18", "10 0.12", "11 0.41", "12 -0.29", "13 -0.15", "14 -0.15", "15 0.18", "16 -0.15", "19 0.15", "2 -0.57", "20 0.36", "21 0.37", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "3 -0.9", "4 -0.55", "5 0.34", "6 0.27", "7 -0.14", "8 0.57", "9 -0.29" } }, { 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 { 8, 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 { "7", "1 2 acceptor", "1 3 cation", "1 3 donor", "1 4 donor", "5 4 5 7 8 10 rings", "6 3 5 6 9 11 12 rings", "6 7 10 13 14 15 16 rings" } } }, count { heavy-atom 16, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }