PC-Compounds ::= { { id { id cid 63353488 }, 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 }, element { n, n, n, 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, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17 }, aid2 { 7, 10, 9, 10, 9, 14, 24, 5, 6, 7, 18, 6, 19, 20, 21, 22, 8, 9, 23, 11, 12, 13, 15, 25, 16, 26, 27, 28, 29, 17, 30, 17, 31, 32 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, 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, 28, 29, 30, 31, 32 }, conformers { { x { { 5522, 10, -4 }, { 648, 10, -4 }, { 18425, 10, -4 }, { 28285, 10, -4 }, { 3953, 10, -3 }, { 2815, 10, -3 }, { 18619, 10, -4 }, { 23435, 10, -4 }, { 13894, 10, -4 }, { -2789, 10, -4 }, { -16921, 10, -4 }, { -2118, 10, -3 }, { -26284, 10, -4 }, { 9544, 10, -4 }, { -34805, 10, -4 }, { -39907, 10, -4 }, { -44167, 10, -4 }, { 30572, 10, -4 }, { 49093, 10, -4 }, { 40273, 10, -4 }, { 21287, 10, -4 }, { 3007, 10, -3 }, { 34018, 10, -4 }, { 2832, 10, -3 }, { -14135, 10, -4 }, { -23277, 10, -4 }, { 2519, 10, -4 }, { 3877, 10, -4 }, { 15236, 10, -4 }, { -38126, 10, -4 }, { -472, 10, -2 }, { -54774, 10, -4 } }, y { { -9193, 10, -4 }, { 141, 10, -2 }, { 29907, 10, -4 }, { -17105, 10, -4 }, { -19292, 10, -4 }, { -29053, 10, -4 }, { -5991, 10, -4 }, { 6848, 10, -4 }, { 16588, 10, -4 }, { 1186, 10, -4 }, { -1864, 10, -4 }, { -14326, 10, -4 }, { 7656, 10, -4 }, { 40843, 10, -4 }, { -1727, 10, -3 }, { 4714, 10, -4 }, { -7749, 10, -4 }, { -19167, 10, -4 }, { -22446, 10, -4 }, { -13093, 10, -4 }, { -29261, 10, -4 }, { -38762, 10, -4 }, { 9132, 10, -4 }, { 31241, 10, -4 }, { -21921, 10, -4 }, { 17422, 10, -4 }, { 42034, 10, -4 }, { 39496, 10, -4 }, { 50149, 10, -4 }, { -26965, 10, -4 }, { 12117, 10, -4 }, { -10039, 10, -4 } }, z { { 3037, 10, -4 }, { -761, 10, -4 }, { -1805, 10, -4 }, { 5872, 10, -4 }, { -3819, 10, -4 }, { -3208, 10, -4 }, { 3521, 10, -4 }, { 1974, 10, -4 }, { -162, 10, -4 }, { 898, 10, -4 }, { 315, 10, -4 }, { -4278, 10, -4 }, { 4348, 10, -4 }, { -4072, 10, -4 }, { -484, 10, -3 }, { 3787, 10, -4 }, { -808, 10, -4 }, { 16304, 10, -4 }, { 184, 10, -4 }, { -12674, 10, -4 }, { -1159, 10, -3 }, { 1199, 10, -4 }, { 2462, 10, -4 }, { -3591, 10, -4 }, { -7581, 10, -4 }, { 8064, 10, -4 }, { 4241, 10, -4 }, { -13342, 10, -4 }, { -4964, 10, -4 }, { -8436, 10, -4 }, { 6945, 10, -4 }, { -1245, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03C6B29000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 563687, 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 { 25508, 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 { "10616163 171 18126002908568346407", "10967382 1 18338233872507245464", "116883 192 18124034529361307350", "12553582 1 18265045843188442778", "12788726 201 17973731268591382314", "12841375 25 18338516344280541022", "13009979 54 17988375779582664329", "13583140 156 14044302187569789943", "138480 1 18410293618577366492", "14178000 15 18411980247707559784", "14178342 30 18126264566423125890", "14250199 8 18337106873458176539", "14790565 3 17330843422417405484", "15042514 8 17761492491573227490", "15442244 35 18341051830905215481", "15536298 74 18343299284011615082", "16945 1 18265054810942415640", "17041 50 18262790775046504941", "17492 89 18339922727211934303", "17804303 29 18131070377192530939", "1813 80 18270133296443298430", "18186145 218 17676480662280500891", "19422 9 18343021120892643355", "19591789 44 16611110734056220017", "20339313 130 18410576154278883802", "20559304 39 18340484564177352312", "20645477 70 18335973281375982015", "20671657 1 18339086002603548749", "20671657 53 18411983520461810455", "20871998 22 18339637833324555530", "21267235 1 18341058432096382667", "21296965 67 18338234839101727402", "21501502 16 18270682081968909167", "21524375 3 17539398139291029048", "21634736 98 18340486763232529151", "221490 88 18335709402563850051", "2255824 54 18338237201339079892", "23366157 5 18115023125186020200", "23463225 33 18342457028187790463", "23557571 272 18055920888355070254", "23559900 14 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software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 33491, 10, -2 }, { 724, 10, -2 }, { 372, 10, -2 }, { 71, 10, -2 }, { 452, 10, -2 }, { 373, 10, -2 }, { 0, 10, 0 }, { -492, 10, -2 }, { 11, 10, -2 }, { -357, 10, -2 }, { 78, 10, -2 }, { 0, 10, 0 }, { -7, 10, -2 }, { -37, 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 { 721669, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1822, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 7, 9, 8, 11, 2, 10, 3, 5, 6, 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 { "28", "1 -0.62", "10 0.62", "12 -0.15", "13 -0.15", "14 0.37", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.1", "19 0.1", "2 -0.62", "20 0.1", "21 0.1", "22 0.1", "23 0.15", "24 0.4", "25 0.15", "26 0.15", "3 -0.87", "30 0.15", "31 0.15", "32 0.15", "4 -0.07", "5 -0.2", "6 -0.2", "7 0.28", "8 -0.15", "9 0.41" } }, { 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 { 36, 10, -1 } }, { 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 { "5", "1 3 donor", "3 1 2 10 cation", "3 2 3 9 cation", "6 1 2 7 8 9 10 rings", "6 11 12 13 15 16 17 rings" } } }, count { heavy-atom 17, 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 } } }