PC-Compounds ::= { { id { id cid 8447 }, 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 { s, s, s, s, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 17, 17, 18, 18, 19, 20 }, aid2 { 7, 15, 8, 16, 4, 15, 16, 9, 15, 10, 16, 9, 11, 10, 12, 13, 14, 17, 21, 18, 22, 19, 23, 20, 24, 19, 25, 20, 26, 27, 28 }, order { single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, double, double, single, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 17014, 10, -4 }, { -1709, 10, -3 }, { 4175, 10, -4 }, { -4262, 10, -4 }, { 25924, 10, -4 }, { -25911, 10, -4 }, { 31078, 10, -4 }, { -31084, 10, -4 }, { 34359, 10, -4 }, { -34323, 10, -4 }, { 38661, 10, -4 }, { -38651, 10, -4 }, { 45634, 10, -4 }, { -45537, 10, -4 }, { 16512, 10, -4 }, { -16681, 10, -4 }, { 4977, 10, -3 }, { -497, 10, -2 }, { 53228, 10, -4 }, { -53115, 10, -4 }, { 3602, 10, -3 }, { -36043, 10, -4 }, { 48425, 10, -4 }, { -48294, 10, -4 }, { 55775, 10, -4 }, { -55691, 10, -4 }, { 61902, 10, -4 }, { -61742, 10, -4 } }, y { { -1662, 10, -4 }, { -1466, 10, -4 }, { 24964, 10, -4 }, { 2512, 10, -3 }, { 14333, 10, -4 }, { 14326, 10, -4 }, { -6561, 10, -4 }, { -6482, 10, -4 }, { 3319, 10, -4 }, { 3296, 10, -4 }, { -18302, 10, -4 }, { -18226, 10, -4 }, { 1355, 10, -4 }, { 1225, 10, -4 }, { 1278, 10, -3 }, { 12761, 10, -4 }, { -19998, 10, -4 }, { -2003, 10, -3 }, { -10309, 10, -4 }, { -10443, 10, -4 }, { -25908, 10, -4 }, { -25754, 10, -4 }, { 8858, 10, -4 }, { 8648, 10, -4 }, { -29015, 10, -4 }, { -2905, 10, -3 }, { -11802, 10, -4 }, { -12018, 10, -4 } }, z { { 16213, 10, -4 }, { -1633, 10, -3 }, { 9454, 10, -4 }, { -9391, 10, -4 }, { -1952, 10, -4 }, { 2055, 10, -4 }, { 7525, 10, -4 }, { -7596, 10, -4 }, { -1808, 10, -4 }, { 1857, 10, -4 }, { 887, 10, -3 }, { -9008, 10, -4 }, { -10074, 10, -4 }, { 10179, 10, -4 }, { 7063, 10, -4 }, { -7015, 10, -4 }, { 568, 10, -4 }, { -648, 10, -4 }, { -8788, 10, -4 }, { 8827, 10, -4 }, { 16152, 10, -4 }, { -16383, 10, -4 }, { -17418, 10, -4 }, { 17616, 10, -4 }, { 1446, 10, -4 }, { -1576, 10, -4 }, { -1516, 10, -3 }, { 15243, 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 "000020FF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 262903, 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 { 30592, 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 { "10498660 4 12107788480142636614", "10928967 22 18338785771468499534", "11089746 13 8934999261774508816", "11135609 12 17702392741528381078", "11991303 11 17606107382966020133", "12107183 9 18200325329525072425", "12553582 1 18410844465011897025", "12596602 18 17346318240738671803", "12633257 1 16200429203981528445", "12714826 92 18339914909827896428", "13103583 49 17917443011931443913", "13533116 47 18054786450100507787", "13914758 101 18060695088481356885", "14123255 352 9439400233215945802", "14251731 5 18410852165888421157", "14251764 30 18410859862475421639", "14341114 176 18271530900581941931", "14420673 8 18201449029986509903", "14480069 147 17677616349938134354", "14576447 43 18260268521653731002", "14767858 380 18041858289381115484", "15061688 2 9223231844833055017", "15188451 53 16415184729172415503", "15238133 3 12103841281160538874", "15239191 94 18411410717805874377", "15537594 2 18409173211643421698", "16110190 28 17989484156270793638", "16991981 162 16155094003127273789", "17780758 139 17775002345325020945", "17834072 32 9439398051541416458", "1813 80 18408895043855073469", "19784866 135 18131069286107411712", "20291156 8 18410851066377001257", "21591331 117 18409457972465084857", "21713013 43 17822563932650561012", "221357 26 18333731320889058995", "22950370 63 18410579482714962216", "23379529 103 18341335505095547054", "235170 7 15864064356133665991", "23559900 14 18336256955586905781", "2838139 119 11025800924625029390", "312425 83 14274836777897031195", "328317 168 11025796500634524165", "329604 57 18186523189893911338", "341906 21 8502359045420727222", "3472631 163 8141819282926587387", "351380 3 18410577287981548614", "3737641 26 18270967813042556174", "4259306 186 18186518808525914495", "44062 13 18189892007136774524", "46194498 28 16878227596552373973", "465052 167 18270407204035682551", "57724786 102 12966846888001773362", "7097593 13 17629471158535985345", "7970288 3 18410853265400731015" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41703, 10, -2 }, { 1264, 10, -2 }, { 256, 10, -2 }, { 141, 10, -2 }, { 11, 10, -2 }, { 71, 10, -2 }, { 0, 10, 0 }, { -948, 10, -2 }, { -2, 10, -2 }, { -1, 10, -2 }, { 0, 10, 0 }, { -2, 10, -2 }, { 4, 10, -2 }, { -22, 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 { 874732, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2383, 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, 90, 56, 16, 72, 108, 85, 18, 80, 99, 9, 97, 65, 91, 39, 14, 54, 37, 88, 96, 98, 47, 102, 57, 92, 89, 17, 53, 74, 15, 95, 87, 28, 103, 27, 8, 100, 21, 79, 84, 13, 93, 49, 73, 45, 6, 61, 68, 44, 101, 48, 69, 43, 7, 77, 109, 40, 31, 82, 2, 75, 63, 67, 106, 33, 5, 71, 107, 86, 52, 94, 3, 11, 58, 10, 83, 104, 70, 4, 41, 12, 105, 19, 42, 35, 62, 51, 36, 34, 29, 20, 50, 59, 64, 32, 25, 76, 60, 46, 66, 26, 81, 38, 30, 22, 23, 55, 24, 78 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.08", "10 0.23", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.43", "16 0.43", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.08", "20 -0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "3 -0.06", "4 -0.06", "5 -0.57", "6 -0.57", "7 0.04", "8 0.04", "9 0.23" } }, { 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 { "6", "1 5 acceptor", "1 6 acceptor", "5 1 5 7 9 15 rings", "5 2 6 8 10 16 rings", "6 7 9 11 13 17 19 rings", "6 8 10 12 14 18 20 rings" } } }, count { heavy-atom 20, 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 1 } } }