PC-Compounds ::= { { id { id cid 21459068 }, 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 { o, o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17 }, aid2 { 10, 26, 12, 27, 6, 18, 6, 8, 9, 7, 13, 14, 10, 19, 11, 20, 12, 12, 18, 15, 21, 16, 22, 17, 23, 17, 24, 25 }, order { single, single, single, single, double, triple, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { -25725, 10, -4 }, { -41179, 10, -4 }, { 13161, 10, -4 }, { -37325, 10, -4 }, { -2484, 10, -4 }, { 11066, 10, -4 }, { 22919, 10, -4 }, { -7731, 10, -4 }, { -10234, 10, -4 }, { -20729, 10, -4 }, { -2323, 10, -3 }, { -28477, 10, -4 }, { 21202, 10, -4 }, { 35702, 10, -4 }, { 32266, 10, -4 }, { 46765, 10, -4 }, { 45047, 10, -4 }, { -31014, 10, -4 }, { -1667, 10, -4 }, { -6093, 10, -4 }, { 11423, 10, -4 }, { 37323, 10, -4 }, { 30934, 10, -4 }, { 5672, 10, -3 }, { 53661, 10, -4 }, { -18955, 10, -4 }, { -4544, 10, -3 } }, y { { 28014, 10, -4 }, { 5221, 10, -4 }, { 4214, 10, -4 }, { -29436, 10, -4 }, { 3242, 10, -4 }, { 2608, 10, -4 }, { 52, 10, -4 }, { 15431, 10, -4 }, { -8333, 10, -4 }, { 16044, 10, -4 }, { -7721, 10, -4 }, { 4467, 10, -4 }, { -184, 10, -3 }, { -45, 10, -3 }, { -4229, 10, -4 }, { -284, 10, -3 }, { -4731, 10, -4 }, { -19713, 10, -4 }, { 24442, 10, -4 }, { -17819, 10, -4 }, { -1527, 10, -4 }, { 988, 10, -4 }, { -5701, 10, -4 }, { -3232, 10, -4 }, { -6592, 10, -4 }, { 34886, 10, -4 }, { -3498, 10, -4 } }, z { { 6872, 10, -4 }, { 8372, 10, -4 }, { -23985, 10, -4 }, { 331, 10, -4 }, { -6626, 10, -4 }, { -11869, 10, -4 }, { -3139, 10, -4 }, { -2327, 10, -4 }, { -5896, 10, -4 }, { 2701, 10, -4 }, { -869, 10, -4 }, { 3429, 10, -4 }, { 10575, 10, -4 }, { -8701, 10, -4 }, { 18725, 10, -4 }, { -549, 10, -4 }, { 13164, 10, -4 }, { -206, 10, -4 }, { -2908, 10, -4 }, { -9266, 10, -4 }, { 15281, 10, -4 }, { -19349, 10, -4 }, { 29403, 10, -4 }, { -4876, 10, -4 }, { 19511, 10, -4 }, { 5625, 10, -4 }, { 8328, 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 "0147707C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 547615, 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 { 30451, 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 { "10062212 137 18114464543568000811", "10366900 7 17988914561596880906", "11046707 91 18260259780678274606", "12236239 1 17894918412224063692", "12251169 10 18410575058956864484", "12500047 106 18268989786948911308", "12553582 1 16877942728878559330", "12633257 1 18202286900611659513", "12824470 246 17896034511189941499", "12892183 10 18271231786333068506", "13083527 12 17341796074505594727", "13140716 1 18270690891094637057", "13583140 156 17703214157838568858", "14178342 30 18410578344580602311", "14289901 80 18412266129768583002", "14420673 8 18053102814257591246", "14787075 74 17757551129098354308", "15099037 37 18201720686620197303", "15375462 189 17749390369039378664", "15653759 3 17917710197472676682", "16945 1 18341348716562246333", "1813 80 17096096758100177798", "18186145 218 12540687107250926894", "18219364 16 16271918320564340432", "19049666 15 17344644629511778084", "19422 9 18259704493457945950", "19433438 48 17749660797386428680", "200 152 16660357074180502540", "20281475 54 18187639189964485650", "20361792 2 16732699420234089286", "20600515 1 18271818899335140765", "20645477 70 15357698591614531898", "20871999 31 10953455237134502323", "21033648 29 16844998036110628416", "21065199 12 18130782357054789946", "21650355 55 18413105091474051057", "22079108 93 14045459011547158191", "22112679 90 18041857150376141732", "22646028 28 17967810574231863706", "232386 152 18335426793535918453", "23366157 5 17900548088137461389", "23402539 116 18343575223456015405", "23419403 2 17908951604089959981", "23503958 8 18410005520819205546", "23557571 272 17988372493996206797", "23559900 14 18129113242426696934", "23598291 2 17895207635337497396", "25 1 15410888536086824516", "2838139 119 14619683185822630129", "3086196 2 18412258462914414295", "474 4 17460609253933035404", "5902787 121 18339928228726806737", "602551 16 18341894121421574906", "6049 1 17202786837586797508", "633830 44 13254803481663537556", "7097593 13 18190171279164410618", "7615 1 18041007262147375988", "77492 1 17894920619905819324", "90316 7 18335702711062961357" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 34784, 10, -2 }, { 851, 10, -2 }, { 199, 10, -2 }, { 146, 10, -2 }, { 399, 10, -2 }, { 24, 10, -2 }, { 22, 10, -2 }, { 261, 10, -2 }, { -262, 10, -2 }, { -36, 10, -1 }, { -28, 10, -2 }, { 137, 10, -2 }, { -13, 10, -2 }, { -92, 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 { 760466, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1864, 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 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.53", "10 0.08", "11 0.07", "12 0.08", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.48", "19 0.15", "2 -0.53", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.45", "27 0.45", "3 -0.57", "4 -0.56", "5 0.09", "6 0.4", "7 0.09", "8 -0.15", "9 -0.15" } }, { 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 { 2, 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 1 donor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "6 5 8 9 10 11 12 rings", "6 7 13 14 15 16 17 rings" } } }, count { heavy-atom 18, 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 12 } } }