PC-Compounds ::= { { id { id cid 4927 }, 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, n, n, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20 }, aid2 { 9, 10, 5, 6, 7, 4, 11, 12, 5, 8, 21, 22, 23, 9, 13, 10, 14, 24, 25, 26, 15, 16, 27, 28, 29, 30, 31, 32, 17, 33, 18, 34, 19, 35, 20, 36, 19, 37, 20, 38, 39, 40 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 4, above 3, top 5, bottom 8, below 21, parity any, type tetrahedral } }, 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 { { 22418, 10, -4 }, { -123, 10, -4 }, { -32605, 10, -4 }, { -2127, 10, -3 }, { -11766, 10, -4 }, { 12622, 10, -4 }, { -2439, 10, -4 }, { -14427, 10, -4 }, { 23694, 10, -4 }, { 7142, 10, -4 }, { -39428, 10, -4 }, { -28103, 10, -4 }, { 14918, 10, -4 }, { -14186, 10, -4 }, { 3633, 10, -3 }, { 4828, 10, -4 }, { 27507, 10, -4 }, { -16415, 10, -4 }, { 38217, 10, -4 }, { -6912, 10, -4 }, { -25268, 10, -4 }, { -1634, 10, -3 }, { -8892, 10, -4 }, { -7926, 10, -4 }, { -21706, 10, -4 }, { -8052, 10, -4 }, { -41579, 10, -4 }, { -34153, 10, -4 }, { -49173, 10, -4 }, { -37004, 10, -4 }, { -21871, 10, -4 }, { -23302, 10, -4 }, { 7387, 10, -4 }, { -21942, 10, -4 }, { 44861, 10, -4 }, { 12173, 10, -4 }, { 28932, 10, -4 }, { -25574, 10, -4 }, { 48021, 10, -4 }, { -8598, 10, -4 } }, y { { -1561, 10, -3 }, { 1035, 10, -4 }, { 18089, 10, -4 }, { 9162, 10, -4 }, { 9701, 10, -4 }, { 7227, 10, -4 }, { -12931, 10, -4 }, { 1342, 10, -3 }, { 593, 10, -4 }, { -21562, 10, -4 }, { 1433, 10, -3 }, { 31981, 10, -4 }, { 20076, 10, -4 }, { -18872, 10, -4 }, { 6752, 10, -4 }, { -35414, 10, -4 }, { 2613, 10, -3 }, { -32652, 10, -4 }, { 19474, 10, -4 }, { -40929, 10, -4 }, { -892, 10, -4 }, { 684, 10, -3 }, { 20026, 10, -4 }, { 22156, 10, -4 }, { 15446, 10, -4 }, { 5298, 10, -4 }, { 3589, 10, -4 }, { 17224, 10, -4 }, { 19352, 10, -4 }, { 38355, 10, -4 }, { 34547, 10, -4 }, { 35528, 10, -4 }, { 25745, 10, -4 }, { -13037, 10, -4 }, { 1679, 10, -4 }, { -42073, 10, -4 }, { 3598, 10, -3 }, { -36868, 10, -4 }, { 24126, 10, -4 }, { -51638, 10, -4 } }, z { { 10139, 10, -4 }, { -3327, 10, -4 }, { 3947, 10, -4 }, { 6435, 10, -4 }, { -557, 10, -3 }, { -281, 10, -3 }, { -2513, 10, -4 }, { 19425, 10, -4 }, { 284, 10, -3 }, { 3163, 10, -4 }, { -8423, 10, -4 }, { 3299, 10, -4 }, { -82, 10, -2 }, { -7624, 10, -4 }, { 3262, 10, -4 }, { 3874, 10, -4 }, { -7799, 10, -4 }, { -6935, 10, -4 }, { -2032, 10, -4 }, { -115, 10, -3 }, { 8112, 10, -4 }, { -15091, 10, -4 }, { -7041, 10, -4 }, { 18266, 10, -4 }, { 27369, 10, -4 }, { 23116, 10, -4 }, { -8741, 10, -4 }, { -17573, 10, -4 }, { -8759, 10, -4 }, { 2382, 10, -4 }, { -5315, 10, -4 }, { 1246, 10, -3 }, { -13567, 10, -4 }, { -12492, 10, -4 }, { 7723, 10, -4 }, { 8361, 10, -4 }, { -1215, 10, -3 }, { -10974, 10, -4 }, { -1711, 10, -4 }, { -581, 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 "0000133F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 815754, 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 { 25402, 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 { "10090160 65 18410566254975469373", "104564 63 18123472949297095170", "108231 29 16967170601317306354", "10967382 1 18049437046172876550", "1100329 8 18338228276750713658", "11582403 64 16663978831217935893", "11640471 11 17773036345768611321", "11725454 13 16807264957561819989", "12553582 1 17545889685900356694", "12788726 201 18048594025839364922", "12954195 1 17977122467742521676", "13027679 85 17328868106553587263", "13132413 78 17547306952294169803", "13134695 92 17541666010813845927", "13140716 1 18264758892502807490", "13149001 5 17768853868071603766", "13681431 1 17470474840285739140", "138480 1 17545601154091619863", "14178342 30 18193822950902092056", "14790565 3 18122353368073200132", "14866123 147 18410008854062019066", "15309172 13 18409173177310297420", "15420108 30 17980741762934810146", "15906896 17 18199748209751400118", "16752209 62 18196361731123116974", "16945 1 17976251658342642246", "17138139 8 17842524566321935991", "19591789 44 17978511928090454110", "20510252 161 17980764058273398440", "20739085 24 17761773966655420258", "21029758 11 17185592962630729894", "21524375 3 18273215274632966525", "2255824 54 18052260596317189287", "2334 1 18336536184032008910", "23419403 2 17122325650302874975", "23557571 272 17913779585448989260", "23558518 356 18117561945285525986", "23559900 14 17906447732661314601", "25147074 1 17896874564487061212", "283562 15 17832140894272856050", "3060560 45 18194404394536128022", "3091708 16 8978484958883875673", "350125 39 18410301319253170786", "352729 6 18412261752907050199", "474 4 18196089937324490473", "59755656 520 18056788539635051440", "6438718 38 17700431439774097207", "6443956 14 17328305749400332053", "7164475 11 18123470742073918646", "7364860 26 17978514135228747513", "81228 2 17765179523153950280", "8272917 22 18122909720534880989", "84936 182 18057315085456371185" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 40548, 10, -2 }, { 55, 10, -1 }, { 501, 10, -2 }, { 111, 10, -2 }, { 183, 10, -2 }, { 367, 10, -2 }, { -34, 10, -2 }, { -512, 10, -2 }, { 42, 10, -2 }, { -288, 10, -2 }, { 16, 10, -2 }, { -27, 10, -2 }, { -3, 10, -1 }, { -131, 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 { 855306, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2296, 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, 2, 4, 5, 3 } } } } }, 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 -0.2", "10 0.1", "11 0.27", "12 0.27", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "3 -0.81", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.27", "40 0.15", "5 0.37", "6 0.1", "7 0.1", "9 0.1" } }, { 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 { 34, 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 2 cation", "1 3 cation", "6 1 2 6 7 9 10 rings", "6 6 9 13 15 17 19 rings", "6 7 10 14 16 18 20 rings" } } }, count { heavy-atom 20, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }