PC-Compounds ::= { { id { id cid 5281702 }, 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 }, element { o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 14, 14, 15, 15, 16, 17, 18, 19, 19, 21, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 8, 11, 17, 23, 18, 24, 16, 30, 13, 20, 31, 21, 32, 9, 12, 14, 15, 11, 13, 16, 19, 13, 25, 18, 26, 17, 27, 22, 20, 20, 21, 28, 22, 29, 33, 34, 35, 36, 37, 38 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, double, double, single, single, single, single, double, single, single, single, double, single, single, double, single, 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, 31, 32, 33, 34, 35, 36, 37, 38 }, conformers { { x { { -8498, 10, -4 }, { 44627, 10, -4 }, { 37275, 10, -4 }, { -49558, 10, -4 }, { -25807, 10, -4 }, { 5468, 10, -3 }, { -50698, 10, -4 }, { -905, 10, -4 }, { 13665, 10, -4 }, { -28731, 10, -4 }, { -22166, 10, -4 }, { -6051, 10, -4 }, { -20712, 10, -4 }, { 18736, 10, -4 }, { 22444, 10, -4 }, { -42684, 10, -4 }, { 36204, 10, -4 }, { 32496, 10, -4 }, { -29539, 10, -4 }, { 4123, 10, -3 }, { -43477, 10, -4 }, { -50033, 10, -4 }, { 38677, 10, -4 }, { 38826, 10, -4 }, { -13, 10, -3 }, { 1211, 10, -3 }, { 18206, 10, -4 }, { -24456, 10, -4 }, { -60898, 10, -4 }, { -43441, 10, -4 }, { 56357, 10, -4 }, { -60169, 10, -4 }, { 33323, 10, -4 }, { 32416, 10, -4 }, { 4684, 10, -3 }, { 45614, 10, -4 }, { 29108, 10, -4 }, { 43099, 10, -4 } }, y { { 7221, 10, -4 }, { -19719, 10, -4 }, { 25353, 10, -4 }, { -18149, 10, -4 }, { -28923, 10, -4 }, { 5095, 10, -4 }, { 28288, 10, -4 }, { -4108, 10, -4 }, { -1709, 10, -4 }, { -6011, 10, -4 }, { 6045, 10, -4 }, { -16247, 10, -4 }, { -1803, 10, -3 }, { 10809, 10, -4 }, { -1193, 10, -3 }, { -6618, 10, -4 }, { -9647, 10, -4 }, { 13092, 10, -4 }, { 17595, 10, -4 }, { 2863, 10, -4 }, { 17031, 10, -4 }, { 4949, 10, -4 }, { -32195, 10, -4 }, { 34945, 10, -4 }, { -25035, 10, -4 }, { 18898, 10, -4 }, { -21433, 10, -4 }, { 27018, 10, -4 }, { 4498, 10, -4 }, { -25481, 10, -4 }, { 1414, 10, -3 }, { 26086, 10, -4 }, { -36655, 10, -4 }, { -31315, 10, -4 }, { -39043, 10, -4 }, { 31216, 10, -4 }, { 37391, 10, -4 }, { 4404, 10, -3 } }, z { { 1162, 10, -4 }, { 6214, 10, -4 }, { -8212, 10, -4 }, { -3309, 10, -4 }, { -618, 10, -3 }, { -871, 10, -4 }, { 6587, 10, -4 }, { -1345, 10, -4 }, { -1237, 10, -4 }, { -1191, 10, -4 }, { 1225, 10, -4 }, { -3876, 10, -4 }, { -3944, 10, -4 }, { -4811, 10, -4 }, { 2458, 10, -4 }, { -1008, 10, -4 }, { 2578, 10, -4 }, { -4693, 10, -4 }, { 3843, 10, -4 }, { -999, 10, -4 }, { 4038, 10, -4 }, { 1618, 10, -4 }, { 9724, 10, -4 }, { 2229, 10, -4 }, { -6142, 10, -4 }, { -7813, 10, -4 }, { 5481, 10, -4 }, { 5729, 10, -4 }, { 1765, 10, -4 }, { -4979, 10, -4 }, { -4032, 10, -4 }, { 6332, 10, -4 }, { 1272, 10, -4 }, { 1867, 10, -3 }, { 12252, 10, -4 }, { 9964, 10, -4 }, { 6631, 10, -4 }, { -2082, 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 "005097A600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 925, 10, -1 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50776, 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 { "10595046 47 18338797917898886341", "10616163 171 18341051920841605126", "10759866 29 18410579530276087676", "11405975 8 18409167692678804059", "12107183 9 18122060897083250866", "12236239 1 18410856555840785386", "12390115 104 17987255369282595497", "12403260 363 18342168934966799749", "12633257 1 18339362937831450101", "12788726 201 17632305518775600169", "13073987 5 18410011035377715939", "13140716 1 18408605846474007323", "13167823 11 18410292518838859399", "13533116 47 18334294279527581187", "13583140 156 18187944879386296656", "13785724 45 17763748685228965130", "14117953 113 17979918203220098581", "14739800 52 18129649941651379080", "14849402 71 18262517134892794320", "15196674 1 18411138013352835719", "15250474 111 18339912800999207486", "15420108 30 16830102694375486496", "15442244 35 18337389349172810174", "17349148 13 17988639653604196814", "17492 89 18409449201947649018", "17818456 19 18199468762078335296", "17844677 252 18411145748557189923", "17868525 174 18265044744014197936", "1813 80 16950568735984063070", "18681886 176 18202562895916896966", "20715895 44 18052257289630948873", "21033648 144 18336254725839561788", "21065198 48 18409448076697105799", "21065198 57 18409449180482439563", "21267235 1 18410582811499518902", "21315764 268 18334573504331994453", "21421861 104 17968649407779033146", "21859007 373 17606380078396509853", "22393880 68 18270690890978690100", "23402539 116 18201430351394837485", "23559900 14 17988092079997790006", "245318 6 16739466072511723284", "2838139 119 18117833305978979581", "3004659 81 18340771438471376766", "335352 9 18267022752099083926", "350125 39 18409166606368868412", "3680242 22 18268721519276393169", "4073 2 18041287646355237818", "4214541 1 18411700980449144557", "4409770 3 17177136112290619756", "474 4 17750800037520156628", "5104073 3 18408605855301241499", "543358 83 18409169896582634466", "67856867 119 18411132567577079624", "7097593 13 18336540522028066670", "77779 3 18410013242974743791", "9709674 26 18413114952265905759", "9981440 41 17903071471733784408" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45282, 10, -2 }, { 1225, 10, -2 }, { 347, 10, -2 }, { 76, 10, -2 }, { 185, 10, -2 }, { 55, 10, -2 }, { -3, 10, -2 }, { 268, 10, -2 }, { -121, 10, -2 }, { -194, 10, -2 }, { -38, 10, -2 }, { -16, 10, -2 }, { -7, 10, -2 }, { -196, 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 { 1001638, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2429, 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 "2010.05.05" }, value ivec { 1, 2, 3, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.16", "10 0.09", "11 0.08", "12 -0.14", "13 0.47", "14 -0.15", "15 -0.15", "16 0.08", "17 0.08", "18 0.08", "19 -0.15", "2 -0.36", "20 0.08", "21 0.08", "22 -0.15", "23 0.28", "24 0.28", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "30 0.45", "31 0.45", "32 0.45", "4 -0.53", "5 -0.57", "6 -0.53", "7 -0.53", "8 0.05", "9 0.03" } }, { 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 { 3, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "1 6 donor", "1 7 donor", "6 1 8 10 11 12 13 rings", "6 10 11 16 19 21 22 rings", "6 9 14 15 17 18 20 rings" } } }, count { heavy-atom 24, 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 57 } } }