PC-Compounds ::= { { id { id cid 32241 }, 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 }, element { 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 8, 9, 9, 10, 10, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16 }, aid2 { 3, 13, 14, 17, 4, 15, 16, 18, 7, 9, 8, 10, 6, 7, 12, 8, 11, 19, 20, 11, 21, 12, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36 }, order { single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 39878, 10, -4 }, { -39878, 10, -4 }, { 25032, 10, -4 }, { -25034, 10, -4 }, { 2919, 10, -4 }, { -2918, 10, -4 }, { 16911, 10, -4 }, { -16909, 10, -4 }, { 19294, 10, -4 }, { -19295, 10, -4 }, { 5411, 10, -4 }, { -5411, 10, -4 }, { 45084, 10, -4 }, { 45088, 10, -4 }, { -45084, 10, -4 }, { -45088, 10, -4 }, { 44429, 10, -4 }, { -4443, 10, -3 }, { 21398, 10, -4 }, { -21394, 10, -4 }, { 25475, 10, -4 }, { -25477, 10, -4 }, { 1144, 10, -4 }, { -1146, 10, -4 }, { 41701, 10, -4 }, { 56037, 10, -4 }, { 41633, 10, -4 }, { 4164, 10, -3 }, { 56041, 10, -4 }, { 41707, 10, -4 }, { -41701, 10, -4 }, { -56037, 10, -4 }, { -41634, 10, -4 }, { -41641, 10, -4 }, { -56041, 10, -4 }, { -41705, 10, -4 } }, y { { -2227, 10, -4 }, { 2225, 10, -4 }, { -3691, 10, -4 }, { 3691, 10, -4 }, { 6448, 10, -4 }, { -6444, 10, -4 }, { 7654, 10, -4 }, { -7651, 10, -4 }, { -16369, 10, -4 }, { 16369, 10, -4 }, { -17753, 10, -4 }, { 17755, 10, -4 }, { 4931, 10, -4 }, { 4932, 10, -4 }, { -4936, 10, -4 }, { -4934, 10, -4 }, { -12227, 10, -4 }, { 12224, 10, -4 }, { 17569, 10, -4 }, { -17568, 10, -4 }, { -25307, 10, -4 }, { 25307, 10, -4 }, { -27762, 10, -4 }, { 27765, 10, -4 }, { 15337, 10, -4 }, { 4981, 10, -4 }, { -159, 10, -4 }, { -156, 10, -4 }, { 4981, 10, -4 }, { 15338, 10, -4 }, { -15341, 10, -4 }, { -4986, 10, -4 }, { 153, 10, -4 }, { 157, 10, -4 }, { -4984, 10, -4 }, { -1534, 10, -3 } }, z { { 2, 10, -4 }, { 2, 10, -4 }, { 0, 10, 0 }, { 1, 10, -4 }, { -3, 10, -4 }, { 0, 10, 0 }, { -2, 10, -4 }, { -1, 10, -4 }, { -2, 10, -4 }, { 0, 10, 0 }, { -4, 10, -4 }, { -3, 10, -4 }, { 12608, 10, -4 }, { -12601, 10, -4 }, { 12606, 10, -4 }, { -12602, 10, -4 }, { 2, 10, -4 }, { 3, 10, -4 }, { -2, 10, -4 }, { -1, 10, -4 }, { -3, 10, -4 }, { 0, 10, 0 }, { -5, 10, -4 }, { -5, 10, -4 }, { 13108, 10, -4 }, { 12743, 10, -4 }, { 21677, 10, -4 }, { -21671, 10, -4 }, { -12733, 10, -4 }, { -13101, 10, -4 }, { 13106, 10, -4 }, { 1274, 10, -3 }, { 21677, 10, -4 }, { -21672, 10, -4 }, { -12733, 10, -4 }, { -13104, 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 "00007DF100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 435695, 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 { 20324, 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 { "11132069 177 18341608239354354538", "11401426 45 18411972564453763189", "11471102 20 18409163303195957550", "11806522 49 18341607135806105517", "13140716 1 18194401319001784760", "13221675 6 18411981355761311583", "13380535 76 18408323280765923234", "13583140 156 16009046028376457832", "13760787 5 18334577927625511071", "13862211 1 18410849975465831598", "14252887 29 18131361786212195967", "14576447 43 18200578302903504375", "15196674 1 18338517430495608836", "15209294 21 17846228704799836889", "15375358 24 18259984864295778283", "15536298 74 18270963432159628662", "16945 1 18410575088958046214", "18186145 218 17632857508341239776", "200 152 18272079496928713829", "20510252 161 18201438017352688105", "20645477 70 18267576915040333319", "21029758 11 18343294877665579505", "21029758 27 18260557748640748853", "21267235 1 18410303496717200262", "21501502 16 18194683652977235552", "22854114 59 18272930522754152920", "23048698 100 16877662357856104248", "23402539 116 18412535509906378637", "23402655 69 18340761538645508925", "23557571 272 18270411489917392916", "23559900 14 18116710703942050330", "26918003 58 18040154015918471899", "2748010 2 18122344579662348565", "2871803 45 18336543828651497487", "34934 24 18339070506952336343", "4072396 5 18189035560730194754", "43471831 8 18263360309169408610", "474 4 16661787646689324772", "474229 33 18408885152724601858", "4990 188 17561089081529468094", "5104073 3 18266740190447928272", "537710 114 18408047316337566580", "57096353 35 18410575071778177564", "69090 78 17846491560766199926", "7495541 125 17241339091396337041", "9709674 26 18338240353565903023" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 32927, 10, -2 }, { 934, 10, -2 }, { 155, 10, -2 }, { 101, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 69744, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1762, 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, 3, 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 { "16", "1 0.14", "10 -0.15", "11 -0.15", "12 -0.15", "19 0.15", "2 0.14", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "3 -0.14", "4 -0.14", "7 -0.15", "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 { "4", "3 1 13 14 hydrophobe", "3 2 15 16 hydrophobe", "6 3 5 6 7 9 11 rings", "6 4 5 6 8 10 12 rings" } } }, count { heavy-atom 16, 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 } } }