PC-Compounds ::= { { id { id cid 44143697 }, 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 }, element { br, s, o, o, o, n, 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, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 6, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 27, 27, 28, 28, 30, 30, 30 }, aid2 { 29, 4, 5, 8, 23, 26, 30, 7, 9, 13, 11, 46, 47, 10, 12, 31, 11, 32, 33, 14, 15, 16, 17, 18, 21, 22, 19, 34, 20, 35, 24, 36, 25, 37, 26, 38, 26, 39, 27, 40, 28, 41, 24, 25, 42, 43, 29, 44, 29, 45, 48, 49, 50 }, order { single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 6, top 10, bottom 12, below 31, 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 }, conformers { { x { { -78729, 10, -4 }, { 54908, 10, -4 }, { 11185, 10, -4 }, { 54391, 10, -4 }, { 62233, 10, -4 }, { -407, 10, -4 }, { -11072, 10, -4 }, { 60669, 10, -4 }, { -4131, 10, -4 }, { -19377, 10, -4 }, { -21768, 10, -4 }, { -58, 10, -4 }, { 12421, 10, -4 }, { -35273, 10, -4 }, { 8268, 10, -4 }, { -4599, 10, -4 }, { 22709, 10, -4 }, { 152, 10, -2 }, { 1205, 10, -3 }, { -818, 10, -4 }, { -46195, 10, -4 }, { -37304, 10, -4 }, { 38553, 10, -4 }, { 35774, 10, -4 }, { 28266, 10, -4 }, { 7507, 10, -4 }, { -59148, 10, -4 }, { -50256, 10, -4 }, { -61178, 10, -4 }, { 6179, 10, -4 }, { -55, 10, -4 }, { -22449, 10, -4 }, { -24685, 10, -4 }, { 11883, 10, -4 }, { -11076, 10, -4 }, { 20899, 10, -4 }, { 7427, 10, -4 }, { 18535, 10, -4 }, { -4704, 10, -4 }, { -45082, 10, -4 }, { -28972, 10, -4 }, { 43636, 10, -4 }, { 30219, 10, -4 }, { -67555, 10, -4 }, { -51669, 10, -4 }, { 62224, 10, -4 }, { 67569, 10, -4 }, { 101, 10, -2 }, { 9847, 10, -4 }, { -4745, 10, -4 } }, y { { 20603, 10, -4 }, { 22751, 10, -4 }, { -53323, 10, -4 }, { 33827, 10, -4 }, { 24239, 10, -4 }, { 632, 10, -3 }, { 12133, 10, -4 }, { 886, 10, -3 }, { -5247, 10, -4 }, { -4061, 10, -4 }, { 6419, 10, -4 }, { -17963, 10, -4 }, { 10145, 10, -4 }, { 9778, 10, -4 }, { -26987, 10, -4 }, { -20819, 10, -4 }, { 7492, 10, -4 }, { 16673, 10, -4 }, { -38867, 10, -4 }, { -32699, 10, -4 }, { 3252, 10, -4 }, { 19528, 10, -4 }, { 17899, 10, -4 }, { 1137, 10, -3 }, { 2055, 10, -3 }, { -41723, 10, -4 }, { 6476, 10, -4 }, { 22752, 10, -4 }, { 16227, 10, -4 }, { -55606, 10, -4 }, { -4555, 10, -4 }, { 19, 10, -4 }, { -13424, 10, -4 }, { -24901, 10, -4 }, { -1402, 10, -3 }, { 2546, 10, -4 }, { 18788, 10, -4 }, { -4586, 10, -3 }, { -34288, 10, -4 }, { -4333, 10, -4 }, { 24757, 10, -4 }, { 9173, 10, -4 }, { 25545, 10, -4 }, { 1315, 10, -4 }, { 30373, 10, -4 }, { 9556, 10, -4 }, { 3012, 10, -4 }, { -65276, 10, -4 }, { -48079, 10, -4 }, { -56393, 10, -4 } }, z { { -11542, 10, -4 }, { -4678, 10, -4 }, { -9277, 10, -4 }, { -14118, 10, -4 }, { 7819, 10, -4 }, { 7879, 10, -4 }, { 1695, 10, -4 }, { -1279, 10, -3 }, { 16035, 10, -4 }, { 16782, 10, -4 }, { 6261, 10, -4 }, { 9328, 10, -4 }, { 4969, 10, -4 }, { 2036, 10, -4 }, { 15949, 10, -4 }, { -3547, 10, -4 }, { 14009, 10, -4 }, { -704, 10, -3 }, { 9695, 10, -4 }, { -9802, 10, -4 }, { 7755, 10, -4 }, { -7729, 10, -4 }, { -969, 10, -4 }, { 1104, 10, -3 }, { -10009, 10, -4 }, { -3181, 10, -4 }, { 3708, 10, -4 }, { -11776, 10, -4 }, { -6059, 10, -4 }, { -22443, 10, -4 }, { 2619, 10, -3 }, { 2648, 10, -3 }, { 14872, 10, -4 }, { 25983, 10, -4 }, { -8995, 10, -4 }, { 23505, 10, -4 }, { -14337, 10, -4 }, { 14902, 10, -4 }, { -19803, 10, -4 }, { 15438, 10, -4 }, { -12347, 10, -4 }, { 18208, 10, -4 }, { -19457, 10, -4 }, { 8273, 10, -4 }, { -19398, 10, -4 }, { -22921, 10, -4 }, { -7918, 10, -4 }, { -25758, 10, -4 }, { -29504, 10, -4 }, { -22514, 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 "02A1945100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 886975, 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 { 50765, 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 { "10190206 1 18193826270595255575", "10369192 42 18187086182728733125", "10721379 63 18054800485394085761", "11135926 11 18341899563419263945", "11477941 20 17046569080702460902", "11488393 25 18266468598455242043", "11513181 2 18192419780786377317", "11524674 6 18410293644526330092", "11621639 307 16809840280061757676", "11991303 11 18268156537940253342", "12539765 74 18411147934785936237", "12788726 201 17904474461086670762", "12977781 61 17459490904224921203", "13257819 101 17241031159563521213", "133893 2 18124052138674499931", "13540713 4 17969520234052488419", "13673619 4 12247678288500002809", "13911987 19 18412268367394628329", "13968360 50 18411413995224558919", "14117953 113 18339084775424914558", "15131766 46 14275159167386072476", "15439362 3 18262514788932438721", "15475509 84 8790607057046377287", "15664445 248 17832140520410891139", "15815584 197 17458924642619644345", "15878777 1 11946114172749081451", "15961568 22 17603865573019463733", "167882 2 18336828580672586754", "17539 30 17765150961943516426", "17980427 23 17241047712351707709", "17980427 26 17411387227164207227", "1813 80 17694778524389552443", "18681886 176 18261953071450937496", "20197701 30 18409169934730827682", "20505436 4 17968653934616735824", "20554085 129 18270382967029284520", "21033648 29 18266168603506282800", "21344244 181 18201173104313085838", "21344244 246 18198064681662136054", "23559900 14 18046901577307995483", "25019877 29 18337679718958259021", "3057174 1 18413390934116348238", "3103668 31 17979627163805108439", "3298306 158 18335426767760826824", "3411729 13 18187077309336472073", "3633792 109 18342460296985171536", "376196 1 18114175359077703521", "38695281 34 18409729568816548026", "4017518 198 18341337743248100006", "44249763 50 18122625226571324716", "44802255 64 18191606339623282404", "45266715 3 18201451242247777622", "46194498 28 18119521047604993613", "504843 32 18263363753675157731", "5219985 13 18261671566525064852", "5265222 85 18118415161555374836", "54076057 127 18338245856616248489", "59755656 215 18187644640119748081", "60123966 16 17900802874535171517", "6669772 16 18343589533838802350", "6898599 12 18048044261657679828" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59463, 10, -2 }, { 143, 10, -1 }, { 621, 10, -2 }, { 166, 10, -2 }, { 1586, 10, -2 }, { 1188, 10, -2 }, { -12, 10, -2 }, { -2098, 10, -2 }, { -527, 10, -2 }, { -756, 10, -2 }, { -384, 10, -2 }, { -46, 10, -2 }, { 1, 10, 0 }, { 59, 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 { 1275974, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3374, 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, 13, 17, 18, 14, 9, 19, 10, 7, 3, 4, 8, 11, 16, 15, 12, 2, 5, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.11", "10 0.06", "11 0.3", "12 -0.14", "13 0.1", "14 0.09", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 1.45", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.01", "24 -0.15", "25 -0.15", "26 0.08", "27 -0.15", "28 -0.15", "29 0.11", "3 -0.36", "30 0.28", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.65", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.42", "47 0.42", "5 -0.65", "6 -0.43", "7 -0.49", "8 -0.98", "9 0.51" } }, { 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 { 56, 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 { "10", "1 1 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 acceptor", "1 8 donor", "5 6 7 9 10 11 rings", "6 12 15 16 19 20 26 rings", "6 13 17 18 23 24 25 rings", "6 14 21 22 27 28 29 rings" } } }, count { heavy-atom 30, 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 } } }