PC-Compounds ::= { { id { id cid 59637279 }, 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 }, element { f, o, o, 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, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 10, 11, 12, 13, 13, 13, 14, 14, 14 }, aid2 { 8, 15, 28, 15, 5, 6, 7, 16, 6, 17, 18, 19, 20, 8, 9, 11, 12, 21, 11, 12, 13, 22, 23, 14, 15, 24, 25, 26, 27 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 10, top 14, bottom 15, below 24, 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, 28 }, conformers { { x { { 21108, 10, -4 }, { -44926, 10, -4 }, { -25922, 10, -4 }, { 32657, 10, -4 }, { 38513, 10, -4 }, { 40779, 10, -4 }, { 17931, 10, -4 }, { 12839, 10, -4 }, { 9235, 10, -4 }, { -9644, 10, -4 }, { -948, 10, -4 }, { -4552, 10, -4 }, { -24383, 10, -4 }, { -31159, 10, -4 }, { -31528, 10, -4 }, { 37561, 10, -4 }, { 46901, 10, -4 }, { 32058, 10, -4 }, { 35829, 10, -4 }, { 50687, 10, -4 }, { 13064, 10, -4 }, { -474, 10, -3 }, { -11159, 10, -4 }, { -26289, 10, -4 }, { -31021, 10, -4 }, { -26074, 10, -4 }, { -41633, 10, -4 }, { -49303, 10, -4 } }, y { { 20277, 10, -4 }, { -2826, 10, -4 }, { -14373, 10, -4 }, { -2627, 10, -4 }, { -15275, 10, -4 }, { -2226, 10, -4 }, { -436, 10, -4 }, { 11082, 10, -4 }, { -9932, 10, -4 }, { 3603, 10, -4 }, { 13101, 10, -4 }, { -7915, 10, -4 }, { 5768, 10, -4 }, { 6691, 10, -4 }, { -4911, 10, -4 }, { 1321, 10, -4 }, { -19683, 10, -4 }, { -2249, 10, -3 }, { -822, 10, -4 }, { 2129, 10, -4 }, { -18929, 10, -4 }, { 22131, 10, -4 }, { -15423, 10, -4 }, { 15251, 10, -4 }, { -2948, 10, -4 }, { 14043, 10, -4 }, { 9757, 10, -4 }, { -9739, 10, -4 } }, z { { 7276, 10, -4 }, { 7408, 10, -4 }, { 11789, 10, -4 }, { -4589, 10, -4 }, { 969, 10, -4 }, { 8022, 10, -4 }, { -3899, 10, -4 }, { 2102, 10, -4 }, { -9264, 10, -4 }, { -2623, 10, -4 }, { 2739, 10, -4 }, { -8624, 10, -4 }, { -1947, 10, -4 }, { -15772, 10, -4 }, { 6412, 10, -4 }, { -13461, 10, -4 }, { -4287, 10, -4 }, { 5833, 10, -4 }, { 17556, 10, -4 }, { 75, 10, -2 }, { -1401, 10, -3 }, { 7445, 10, -4 }, { -12876, 10, -4 }, { 327, 10, -3 }, { -2098, 10, -3 }, { -22105, 10, -4 }, { -14846, 10, -4 }, { 12818, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "038DFE1F00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 343593, 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 { 25431, 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 { "10219947 1 17989201521647703358", "10465860 250 18261386720162108936", "11132069 177 17489298668584981038", "11471102 22 18272098200815033506", "11543360 7 16805900545125260958", "11769659 78 17530683208281235122", "12032990 46 18270405988491346574", "12186901 62 17022899021948576687", "12236239 1 16559026078670652093", "12251169 10 18202566197971313582", "124424 183 18335693910426428591", "12500047 106 17604137139173513543", "12644460 14 18339367478166153400", "13140716 1 18059006319307852738", "13296908 3 18259700120606368612", "13581323 91 18113058237608863430", "13675066 3 16988852656957582579", "13705890 14 17458348520391532310", "13760787 19 17531250517647521822", "13760787 5 18273493468570921036", "14252887 29 18060141999250958270", "14289901 80 17458350779233347076", "15209294 21 16415202226157171930", "15219456 202 18335697277781314061", "15309172 13 17846778481550536366", "15653759 3 18187365441169482861", "15775835 57 15698004011463376707", "16945 1 18060422408632369308", "18175812 5 18334292084857055613", "18186145 218 15267346189131504964", "19026448 4 17748541537383136948", "19026448 5 16588028978817848590", "19422 9 15502377803021759574", "200 152 17846205671090369935", "20281407 28 18259707778823006330", "20645477 70 18342728620265061126", "20715346 28 18262227927987935781", "21501502 16 17985822868117511678", "21501925 9 18342457040961617224", "22094290 60 16877944919011057205", "22485316 2 17312817152643690778", "23402539 116 17845925252084939205", "23557571 272 17240757432170229653", "23559900 14 17894348899555339524", "2748010 2 18127685139862187212", "4990 188 13479135679052376834", "568465 68 18201733876206514963", "57812782 119 18334572430141108220", "76465 3 18334852866005375755", "77492 1 16702301282364342365", "81228 2 17910967846158746528", "8809292 202 18187654625749906571" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 28968, 10, -2 }, { 747, 10, -2 }, { 147, 10, -2 }, { 112, 10, -2 }, { 8, 10, -2 }, { 26, 10, -2 }, { 15, 10, -2 }, { -187, 10, -2 }, { -145, 10, -2 }, { -53, 10, -2 }, { -25, 10, -2 }, { 69, 10, -2 }, { -11, 10, -2 }, { 78, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 610674, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1643, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 33, 11, 6, 18, 25, 3, 26, 30, 29, 20, 34, 15, 13, 31, 21, 12, 8, 32, 16, 19, 4, 14, 7, 22, 5, 10, 1, 9, 24, 27, 23, 17, 28 } } } } }, 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 -0.19", "10 -0.14", "11 -0.15", "12 -0.15", "13 0.2", "15 0.66", "16 0.1", "17 0.1", "18 0.1", "19 0.1", "2 -0.65", "20 0.1", "21 0.15", "22 0.15", "23 0.15", "28 0.5", "3 -0.57", "4 -0.07", "5 -0.2", "6 -0.2", "7 -0.03", "8 0.19", "9 -0.15" } }, { 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 { 36, 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 14 hydrophobe", "1 2 acceptor", "1 3 acceptor", "3 2 3 15 anion", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 15, 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 1 } } }