PC-Compound ::= { id { id cid 3562075 }, 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, 44, 45, 46, 47, 48, 49, 50, 51 }, element { f, o, o, o, o, o, o, o, n, n, c, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 16, 16, 16, 18, 18, 20, 21, 21, 21, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 30, 32, 32, 32 }, aid2 { 31, 11, 17, 15, 41, 20, 30, 23, 32, 17, 19, 22, 15, 16, 22, 19, 22, 39, 12, 13, 33, 14, 18, 15, 19, 17, 20, 21, 34, 35, 24, 36, 23, 25, 37, 38, 24, 40, 26, 27, 28, 42, 29, 43, 31, 44, 31, 45, 46, 47, 48, 49, 50, 51 }, order { single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 2, top 12, bottom 13, below 33, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 78997, 10, -4 }, { -17148, 10, -4 }, { 3766, 10, -4 }, { -43295, 10, -4 }, { -56752, 10, -4 }, { -23658, 10, -4 }, { -16031, 10, -4 }, { 25713, 10, -4 }, { 14661, 10, -4 }, { 4859, 10, -4 }, { -2013, 10, -3 }, { -29883, 10, -4 }, { -7331, 10, -4 }, { -32271, 10, -4 }, { 3285, 10, -4 }, { 25717, 10, -4 }, { -24155, 10, -4 }, { -36577, 10, -4 }, { -6752, 10, -4 }, { -41143, 10, -4 }, { 35834, 10, -4 }, { 15868, 10, -4 }, { -47872, 10, -4 }, { -45614, 10, -4 }, { 47419, 10, -4 }, { 46546, 10, -4 }, { 58731, 10, -4 }, { 57261, 10, -4 }, { 69447, 10, -4 }, { -56617, 10, -4 }, { 68712, 10, -4 }, { -51589, 10, -4 }, { -24714, 10, -4 }, { 30831, 10, -4 }, { 219, 10, -2 }, { -34938, 10, -4 }, { 39653, 10, -4 }, { 30877, 10, -4 }, { 5455, 10, -4 }, { -50938, 10, -4 }, { -2183, 10, -4 }, { 3766, 10, -3 }, { 59387, 10, -4 }, { 56688, 10, -4 }, { 7836, 10, -3 }, { -62194, 10, -4 }, { -61873, 10, -4 }, { -55988, 10, -4 }, { -43976, 10, -4 }, { -59826, 10, -4 }, { -47374, 10, -4 } }, y { { 29084, 10, -4 }, { -1727, 10, -4 }, { 3766, 10, -4 }, { 2702, 10, -3 }, { 15657, 10, -4 }, { 20318, 10, -4 }, { -39653, 10, -4 }, { -33504, 10, -4 }, { -14943, 10, -4 }, { -36334, 10, -4 }, { -12915, 10, -4 }, { -7118, 10, -4 }, { -17493, 10, -4 }, { 6073, 10, -4 }, { -9805, 10, -4 }, { -5874, 10, -4 }, { 9573, 10, -4 }, { -12927, 10, -4 }, { -3208, 10, -3 }, { 14076, 10, -4 }, { -4869, 10, -4 }, { -28502, 10, -4 }, { 8324, 10, -4 }, { -5099, 10, -4 }, { 4253, 10, -4 }, { 17723, 10, -4 }, { -1009, 10, -4 }, { 26146, 10, -4 }, { 7414, 10, -4 }, { 30684, 10, -4 }, { 20993, 10, -4 }, { 22747, 10, -4 }, { -20582, 10, -4 }, { -9678, 10, -4 }, { 3992, 10, -4 }, { -23303, 10, -4 }, { -14854, 10, -4 }, { -1356, 10, -4 }, { -46219, 10, -4 }, { -9509, 10, -4 }, { 5665, 10, -4 }, { 21829, 10, -4 }, { -11565, 10, -4 }, { 3672, 10, -3 }, { 3406, 10, -4 }, { 22255, 10, -4 }, { 34773, 10, -4 }, { 38528, 10, -4 }, { 29955, 10, -4 }, { 28193, 10, -4 }, { 15783, 10, -4 } }, z { { 6743, 10, -4 }, { -214, 10, -2 }, { -5814, 10, -4 }, { -3062, 10, -4 }, { 18479, 10, -4 }, { -23753, 10, -4 }, { -5855, 10, -4 }, { 11929, 10, -4 }, { 3084, 10, -4 }, { 3057, 10, -4 }, { -1266, 10, -3 }, { -3235, 10, -4 }, { -6261, 10, -4 }, { -6567, 10, -4 }, { -3109, 10, -4 }, { 6178, 10, -4 }, { -18109, 10, -4 }, { 7404, 10, -4 }, { -3098, 10, -4 }, { 397, 10, -4 }, { -5213, 10, -4 }, { 6439, 10, -4 }, { 11179, 10, -4 }, { 14658, 10, -4 }, { -2007, 10, -4 }, { -5152, 10, -4 }, { 4028, 10, -4 }, { -2185, 10, -4 }, { 6994, 10, -4 }, { -6695, 10, -4 }, { 3886, 10, -4 }, { 2972, 10, -3 }, { -18992, 10, -4 }, { 15119, 10, -4 }, { 908, 10, -3 }, { 10105, 10, -4 }, { -7733, 10, -4 }, { -14359, 10, -4 }, { 5332, 10, -4 }, { 2305, 10, -3 }, { -13194, 10, -4 }, { -9861, 10, -4 }, { 6505, 10, -4 }, { -4595, 10, -4 }, { 11729, 10, -4 }, { -10922, 10, -4 }, { 1978, 10, -4 }, { -14294, 10, -4 }, { 26573, 10, -4 }, { 34414, 10, -4 }, { 37038, 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 "00365A5B00000006" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1028199, 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 { 5592, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10 15 18113622278473720704", "10165383 225 18341051899688073843", "10369192 42 18059582433103869662", "10930396 42 17022616486395142221", "11135609 201 18343303660899586795", "11393246 34 7853036969349833488", "11410812 94 14764076610802242472", "12107183 9 18262220163768629578", "12390115 104 18412832403615598534", "12422481 6 17676493817295707252", "12925494 130 17899410892144955333", "13540713 5 18266716070144857998", "13583140 156 16589970647433310978", "13782708 43 11891597028629216272", "13828863 39 18343027662095790513", "14765038 42 18341620325767248688", "14790565 3 18409449206685078228", "15021287 119 16878776236429307700", "15183329 4 13542470830130546916", "15338160 23 18338239387530577515", "17349148 13 12324252632679466920", "17913733 40 18335707109072029730", "18222031 100 9943808876951406502", "18393751 57 18261118499666009739", "18927931 339 9294743042179943198", "19309040 13 17846502521765183604", "19315092 285 12757163376312648942", "20691028 202 18272369780419852944", "21120745 212 18055065730080645927", "21365058 113 17195183504296745887", "21424621 283 18202288017746040570", "21756936 100 18202281437292075390", "22122407 14 18052259484374970545", "283562 15 18046334499327721338", "38570 142 18130801009712640950", "392239 28 16805894003467920097", "437795 70 14764349297342111161", "46194498 28 13469530379789782963", "50009960 94 16446754001740369851", "5104073 3 17895471432160427618", "5252454 2 18339912775350099434", "57527306 92 16414937313286745811", "57724786 102 17913498947863904707", "636775 72 18054222405126365472", "6431902 208 9439409046953489652", "6608658 132 17203037471031752905", "7226269 152 18059859489034317704", "7808743 9 18411415154834340314", "7970288 3 9223225261007055380" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60022, 10, -2 }, { 1715, 10, -2 }, { 426, 10, -2 }, { 172, 10, -2 }, { 243, 10, -1 }, { 222, 10, -2 }, { -27, 10, -2 }, { -2006, 10, -2 }, { -648, 10, -2 }, { -9, 10, -2 }, { -38, 10, -2 }, { -311, 10, -2 }, { -95, 10, -2 }, { -78, 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 { 1321675, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3245, 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 { 6, 4, 51, 80, 46, 14, 97, 43, 88, 87, 101, 71, 66, 28, 75, 48, 50, 27, 9, 10, 20, 35, 99, 39, 16, 65, 19, 98, 31, 56, 47, 55, 49, 22, 82, 23, 78, 37, 81, 72, 74, 11, 24, 79, 92, 76, 84, 40, 53, 63, 86, 15, 58, 18, 45, 21, 60, 64, 33, 34, 93, 36, 7, 89, 90, 17, 42, 41, 91, 1, 83, 32, 8, 95, 30, 2, 59, 13, 26, 5, 77, 100, 29, 94, 67, 52, 73, 96, 25, 70, 38, 69, 44, 68, 61, 12, 54, 85, 3, 62, 57 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "40", "1 -0.19", "10 -0.49", "11 0.56", "12 -0.14", "13 -0.12", "14 0.09", "15 0.19", "16 0.3", "17 0.63", "18 -0.15", "19 0.62", "2 -0.43", "20 0.08", "21 0.14", "22 0.69", "23 0.08", "24 -0.15", "25 -0.14", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.53", "30 0.28", "31 0.19", "32 0.28", "36 0.15", "39 0.37", "4 -0.36", "40 0.15", "41 0.45", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.36", "6 -0.57", "7 -0.57", "8 -0.57", "9 -0.47" } }, { 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 { 64, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "11", "1 10 donor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "5 2 11 12 14 17 rings", "6 12 14 18 20 23 24 rings", "6 25 26 27 28 29 31 rings", "6 9 10 13 15 19 22 rings" } } }, count { heavy-atom 32, 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 5 } }