PC-Compounds ::= { { id { id cid 7453840 }, 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, 41, 42, 43 }, element { s, o, o, n, n, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 24 }, aid2 { 16, 18, 6, 7, 9, 24, 17, 18, 25, 13, 14, 26, 9, 11, 10, 12, 15, 10, 27, 12, 28, 29, 30, 31, 32, 33, 34, 35, 19, 36, 17, 20, 21, 19, 25, 22, 37, 23, 38, 23, 39, 40, 41, 42, 43 }, order { single, single, single, single, single, single, single, double, triple, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 15, ltop 8, lbottom 36, right 19, rtop 18, rbottom 25, parity same, type planar } }, 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, 41, 42, 43 }, conformers { { x { { 37123, 10, -4 }, { -52445, 10, -4 }, { -38867, 10, -4 }, { 31549, 10, -4 }, { 4782, 10, -4 }, { -59794, 10, -4 }, { -38883, 10, -4 }, { -11274, 10, -4 }, { -3207, 10, -3 }, { -18183, 10, -4 }, { -31813, 10, -4 }, { -17928, 10, -4 }, { -67457, 10, -4 }, { -69071, 10, -4 }, { 3367, 10, -4 }, { 50287, 10, -4 }, { 45327, 10, -4 }, { 2626, 10, -3 }, { 12476, 10, -4 }, { 64014, 10, -4 }, { 5445, 10, -3 }, { 72826, 10, -4 }, { 68128, 10, -4 }, { -40912, 10, -4 }, { 8107, 10, -4 }, { -531, 10, -2 }, { -12922, 10, -4 }, { -36928, 10, -4 }, { -1253, 10, -3 }, { -73262, 10, -4 }, { -60639, 10, -4 }, { -74301, 10, -4 }, { -74912, 10, -4 }, { -63308, 10, -4 }, { -7597, 10, -3 }, { 6677, 10, -4 }, { 67754, 10, -4 }, { 50888, 10, -4 }, { 83492, 10, -4 }, { 75133, 10, -4 }, { -46744, 10, -4 }, { -46491, 10, -4 }, { -31316, 10, -4 } }, y { { 11756, 10, -4 }, { 464, 10, -4 }, { 5256, 10, -4 }, { -6932, 10, -4 }, { 29733, 10, -4 }, { -11189, 10, -4 }, { -696, 10, -4 }, { -3152, 10, -4 }, { 1706, 10, -4 }, { 47, 10, -3 }, { -4331, 10, -4 }, { -5567, 10, -4 }, { -8414, 10, -4 }, { -15082, 10, -4 }, { -4448, 10, -4 }, { 2611, 10, -4 }, { -6964, 10, -4 }, { 2448, 10, -4 }, { 5419, 10, -4 }, { 382, 10, -3 }, { -1562, 10, -3 }, { -4871, 10, -4 }, { -14472, 10, -4 }, { 19197, 10, -4 }, { 18857, 10, -4 }, { -19717, 10, -4 }, { 2341, 10, -4 }, { -6141, 10, -4 }, { -8385, 10, -4 }, { -17147, 10, -4 }, { -5691, 10, -4 }, { 43, 10, -4 }, { -24, 10, -1 }, { -17085, 10, -4 }, { -6914, 10, -4 }, { -14587, 10, -4 }, { 11293, 10, -4 }, { -23157, 10, -4 }, { -4102, 10, -4 }, { -21145, 10, -4 }, { 23576, 10, -4 }, { 20405, 10, -4 }, { 24374, 10, -4 } }, z { { 11075, 10, -4 }, { 2486, 10, -4 }, { -21288, 10, -4 }, { -5803, 10, -4 }, { 7805, 10, -4 }, { 6178, 10, -4 }, { 1903, 10, -4 }, { 967, 10, -4 }, { -10028, 10, -4 }, { -105, 10, -2 }, { 13364, 10, -4 }, { 12893, 10, -4 }, { 19021, 10, -4 }, { -523, 10, -3 }, { 478, 10, -4 }, { 4722, 10, -4 }, { -4179, 10, -4 }, { 17, 10, -2 }, { 2633, 10, -4 }, { 7419, 10, -4 }, { -10594, 10, -4 }, { 938, 10, -4 }, { -7955, 10, -4 }, { -235, 10, -2 }, { 5494, 10, -4 }, { 7958, 10, -4 }, { -19832, 10, -4 }, { 22771, 10, -4 }, { 21896, 10, -4 }, { 22151, 10, -4 }, { 27139, 10, -4 }, { 17717, 10, -4 }, { -2765, 10, -4 }, { -14327, 10, -4 }, { -7617, 10, -4 }, { -1741, 10, -4 }, { 1435, 10, -3 }, { -17559, 10, -4 }, { 2884, 10, -4 }, { -12903, 10, -4 }, { -15338, 10, -4 }, { -32825, 10, -4 }, { -24463, 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 "0071BC9000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 821059, 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 { 40673, 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 { "10299344 5 16917349246776558550", "10366900 7 17385721422433187633", "10670039 82 16588019091492001029", "11315181 36 15502378928609016455", "11524674 6 18342181089709462635", "11646440 116 18341899601593668448", "12166972 35 18335425689782668300", "12236239 1 17060341829216986899", "12516196 113 18272933825831955808", "12616971 3 16917064481670172172", "13533116 47 17846781836457857024", "13631057 29 12468938541191410657", "13668630 136 18342460343728677558", "13673619 4 18113623413030713601", "13685833 64 18343586243904188250", "13782708 43 18187082892688643715", "14251764 18 16917350350556558802", "14294032 229 16734095749190154813", "15021287 119 17917430960706891497", "15081414 286 18271236239987976976", "15183329 4 17346589760081118124", "15419008 47 18261107482758650637", "1577012 14 16056874754562801020", "15849732 13 17847063285400928445", "17844677 252 17676209078487015636", "17980427 23 15697711601326389985", "1813 80 17988379104199107076", "18681886 176 15647336398521288391", "21033648 29 18336248107342495696", "21150785 3 14201399408656816915", "21236236 1 18059013869855526520", "21267235 1 18202290182694354784", "21623969 137 18272376360483725950", "21792961 116 18261669273201965126", "220451 1 15841550773713421302", "2297311 6 17603588534642949885", "23081809 10 15984812774967735476", "23175994 123 18409171021278932456", "23198884 109 16008752394257375552", "23402539 116 14836115572370121741", "23522609 53 16557918972955589753", "23559900 14 17023752367620909893", "23569914 152 16973344883351729894", "23569943 247 18057610862738019654", "34797466 226 17967824864257678590", "4073 2 18129379466133392154", "4325135 7 13984660356685360946", "437815 12 18408606985120616137", "46194498 28 18041000691084861412", "59755656 215 18186802478252675531", "59755656 520 18060416936981866431", "67856867 119 15697422443053431880" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49664, 10, -2 }, { 2002, 10, -2 }, { 173, 10, -2 }, { 16, 10, -1 }, { 455, 10, -2 }, { 1, 10, 0 }, { -44, 10, -2 }, { -92, 10, -1 }, { 6, 10, -2 }, { -8, 10, -2 }, { -16, 10, -2 }, { -221, 10, -2 }, { 37, 10, -2 }, { 268, 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 { 1059954, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2779, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 29, 25, 6, 35, 28, 21, 24, 16, 7, 37, 31, 3, 38, 27, 26, 14, 8, 19, 32, 5, 23, 30, 2, 10, 11, 13, 18, 20, 33, 34, 12, 36, 9, 17, 15, 4, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.08", "10 -0.15", "11 -0.15", "12 -0.15", "15 -0.18", "16 0.04", "17 0.23", "18 0.33", "19 0.11", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.28", "25 0.49", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "5 -0.56", "6 0.28", "7 0.08", "8 0.03", "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 { 5, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 6 13 14 hydrophobe", "5 1 4 16 17 18 rings", "6 16 17 20 21 22 23 rings", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }