PC-Compounds ::= { { id { id cid 54694216 }, 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, 39, 40 }, element { s, o, o, n, c, c, c, c, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 8, 8, 9, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25 }, aid2 { 12, 24, 9, 39, 7, 5, 7, 8, 10, 12, 7, 9, 11, 13, 14, 10, 26, 15, 16, 17, 18, 27, 19, 28, 21, 29, 22, 30, 20, 31, 23, 32, 23, 33, 24, 34, 25, 35, 25, 36, 37, 38, 40 }, order { single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, double, 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, 39, 40 }, conformers { { x { { 30428, 10, -4 }, { -21867, 10, -4 }, { -11529, 10, -4 }, { 6145, 10, -4 }, { 9727, 10, -4 }, { -1779, 10, -3 }, { -7501, 10, -4 }, { 15908, 10, -4 }, { -13636, 10, -4 }, { 346, 10, -4 }, { -32088, 10, -4 }, { 23744, 10, -4 }, { 24652, 10, -4 }, { 16592, 10, -4 }, { -38894, 10, -4 }, { -38826, 10, -4 }, { 32809, 10, -4 }, { 34082, 10, -4 }, { 2602, 10, -3 }, { 45406, 10, -4 }, { -52439, 10, -4 }, { -5237, 10, -3 }, { 34765, 10, -4 }, { 45491, 10, -4 }, { -59176, 10, -4 }, { 306, 10, -3 }, { 24163, 10, -4 }, { 9909, 10, -4 }, { -33777, 10, -4 }, { -33655, 10, -4 }, { 30595, 10, -4 }, { 40869, 10, -4 }, { 26567, 10, -4 }, { 53965, 10, -4 }, { -57738, 10, -4 }, { -57617, 10, -4 }, { 42105, 10, -4 }, { 53677, 10, -4 }, { -16544, 10, -4 }, { -69722, 10, -4 } }, y { { -26119, 10, -4 }, { -28436, 10, -4 }, { 18086, 10, -4 }, { 2553, 10, -4 }, { -11045, 10, -4 }, { -4603, 10, -4 }, { 6432, 10, -4 }, { 13183, 10, -4 }, { -17389, 10, -4 }, { -20659, 10, -4 }, { -1083, 10, -4 }, { -15536, 10, -4 }, { 14095, 10, -4 }, { 22536, 10, -4 }, { 802, 10, -4 }, { 366, 10, -4 }, { -12347, 10, -4 }, { 24364, 10, -4 }, { 32802, 10, -4 }, { -18677, 10, -4 }, { 4136, 10, -4 }, { 3699, 10, -4 }, { 33716, 10, -4 }, { -26461, 10, -4 }, { 5585, 10, -4 }, { -31167, 10, -4 }, { 6987, 10, -4 }, { 21904, 10, -4 }, { -285, 10, -4 }, { -1065, 10, -4 }, { -5853, 10, -4 }, { 25093, 10, -4 }, { 40073, 10, -4 }, { -17587, 10, -4 }, { 5605, 10, -4 }, { 4829, 10, -4 }, { 41711, 10, -4 }, { -32335, 10, -4 }, { -3656, 10, -3 }, { 8181, 10, -4 } }, z { { 10413, 10, -4 }, { 414, 10, -4 }, { 531, 10, -4 }, { 213, 10, -4 }, { 184, 10, -4 }, { 85, 10, -4 }, { 12, 10, -3 }, { 731, 10, -4 }, { 327, 10, -4 }, { 226, 10, -4 }, { -19, 10, -4 }, { -1272, 10, -4 }, { 1156, 10, -3 }, { -9593, 10, -4 }, { 12009, 10, -4 }, { -12145, 10, -4 }, { -11144, 10, -4 }, { 12065, 10, -4 }, { -909, 10, -3 }, { -9086, 10, -4 }, { 11913, 10, -4 }, { -12244, 10, -4 }, { 1739, 10, -4 }, { 2277, 10, -4 }, { -214, 10, -4 }, { -372, 10, -4 }, { 19767, 10, -4 }, { -18142, 10, -4 }, { 21542, 10, -4 }, { -21602, 10, -4 }, { -19521, 10, -4 }, { 20511, 10, -4 }, { -17139, 10, -4 }, { -15618, 10, -4 }, { 21278, 10, -4 }, { -21685, 10, -4 }, { 2132, 10, -4 }, { 619, 10, -3 }, { 689, 10, -4 }, { -291, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342914800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 97125, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 30448, 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 { "1100329 8 18410295808784133162", "11405975 8 18411703201232437195", "11680986 33 18410012177933877642", "12035758 1 18337657656059262730", "12166972 35 18201998777046712395", "12173636 292 17474386258818843628", "12236239 1 17846776292119125599", "12403259 415 18186517684077984997", "12422481 6 18192683801073960808", "12553582 1 18338232644305464906", "12616971 3 17989489598432220425", "12741549 16 16915649278100917714", "13140716 1 18411140263963652611", "13533116 47 18273212019411590649", "13540713 4 18264216974613974291", "13583140 156 18040440975558571883", "13590594 115 18267028249784128544", "14170010 4 18341891887879916208", "14347329 18 16155382058405266741", "14466204 15 18050286960245201977", "14739800 52 17203034287801285800", "14950920 106 18122377677550751249", "14955137 171 17838085643910756202", "15475509 35 16950561052166193363", "15475509 8 17771089110585765910", "1601671 61 18124600777591265955", "16994733 274 15357994351768774414", "17349148 13 17988645160148051979", "17492 54 18262821609254955374", "1813 80 18129107710398264022", "18222031 100 18200590277029660558", "18785283 64 18335706069605495838", "20028762 73 18059566963165238279", "20369508 70 18336826403461784078", "20554085 129 17630310060497021104", "20612939 158 18341892987607873797", "20642791 105 17537707799514515078", "20642791 239 18044687324140662134", "20642791 35 18411706491456557910", "20691752 17 17749661999819483330", "20739085 24 18264508229679643249", "21033648 144 18411129269020928831", "21033648 29 17676761007807147397", "22182313 1 18042385989599266332", "23366157 5 18188206615273744818", "23559900 14 18413106178000744898", "23569914 2 16010969117136570231", "24771750 20 18118142474529424326", "25147074 1 18129652119036040055", "3178227 256 18264222339449977683", "335352 9 18339081493162480615", "3411729 13 18342450487485251584", "350125 39 18339368444217465417", "352729 6 17109880592126736238", "3633792 109 18341602695295666389", "474 4 18337668728036753385", "495365 180 17988921214717428690", "5104073 3 18411991282269652939", "513532 50 17346320431868357108", "57724786 102 18410301315406888969", "5895379 119 16413815716135228201", "59554788 170 18335983090875564557", "59755656 215 18411419536044172484", "633830 44 18342174454200287327", "7364860 26 18342458166686225328", "7495541 125 18114755866583045843", "9841814 1 18335133151391820050", "9971528 1 17917146100773919962", "9981440 41 17906446980825526640" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50162, 10, -2 }, { 1095, 10, -2 }, { 378, 10, -2 }, { 118, 10, -2 }, { 127, 10, -1 }, { 143, 10, -2 }, { -3, 10, -2 }, { -54, 10, -2 }, { 14, 10, -2 }, { -656, 10, -2 }, { -8, 10, -2 }, { 12, 10, -2 }, { 2, 10, -1 }, { 25, 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 { 1103146, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2706, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 1, 5, 4, 6, 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 { "40", "1 -0.08", "10 -0.15", "11 0.03", "12 -0.01", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.53", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.11", "25 -0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.45", "4 -0.29", "40 0.15", "5 0.15", "6 -0.01", "7 0.62", "8 0.12", "9 0.08" } }, { 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 2 donor", "1 3 acceptor", "5 1 12 17 20 24 rings", "6 11 15 16 21 22 25 rings", "6 4 5 6 7 9 10 rings", "6 8 13 14 18 19 23 rings" } } }, count { heavy-atom 25, 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 3 } } }