PC-Compounds ::= { { id { id cid 442027 }, 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 { o, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 19, 19, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 18, 45, 3, 4, 7, 22, 5, 9, 11, 6, 13, 14, 8, 23, 24, 8, 25, 26, 10, 27, 28, 29, 30, 12, 15, 12, 31, 32, 33, 34, 35, 16, 36, 37, 38, 39, 40, 41, 18, 42, 17, 43, 18, 19, 20, 21, 44, 46, 47, 48, 49, 50, 51 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 2, above 3, top 7, bottom 4, below 22, parity counterclockwise, type tetrahedral }, tetrahedral { center 3, above 2, top 9, bottom 5, below 11, parity counterclockwise, 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 { { -33288, 10, -4 }, { 20509, 10, -4 }, { 12809, 10, -4 }, { 36142, 10, -4 }, { 17843, 10, -4 }, { 3994, 10, -3 }, { 15491, 10, -4 }, { 33033, 10, -4 }, { -2384, 10, -4 }, { 773, 10, -4 }, { 14498, 10, -4 }, { -7784, 10, -4 }, { 43512, 10, -4 }, { 41591, 10, -4 }, { -11316, 10, -4 }, { -21673, 10, -4 }, { -30264, 10, -4 }, { -2508, 10, -3 }, { -44942, 10, -4 }, { -4849, 10, -3 }, { -50918, 10, -4 }, { 1725, 10, -3 }, { 14399, 10, -4 }, { 13616, 10, -4 }, { 50807, 10, -4 }, { 37296, 10, -4 }, { 2108, 10, -3 }, { 16845, 10, -4 }, { 36678, 10, -4 }, { 35731, 10, -4 }, { 141, 10, -4 }, { -333, 10, -3 }, { 10986, 10, -4 }, { 8626, 10, -4 }, { 24762, 10, -4 }, { 54335, 10, -4 }, { 42141, 10, -4 }, { 40415, 10, -4 }, { 52241, 10, -4 }, { 40633, 10, -4 }, { 36324, 10, -4 }, { -7668, 10, -4 }, { -25617, 10, -4 }, { -50398, 10, -4 }, { -4105, 10, -3 }, { -44452, 10, -4 }, { -59358, 10, -4 }, { -44524, 10, -4 }, { -48733, 10, -4 }, { -61805, 10, -4 }, { -46956, 10, -4 } }, y { { -23738, 10, -4 }, { 6378, 10, -4 }, { -6215, 10, -4 }, { 5293, 10, -4 }, { -1868, 10, -3 }, { -7961, 10, -4 }, { 19081, 10, -4 }, { -20208, 10, -4 }, { -3949, 10, -4 }, { 21499, 10, -4 }, { -8778, 10, -4 }, { 9098, 10, -4 }, { 6474, 10, -4 }, { 16759, 10, -4 }, { -14829, 10, -4 }, { 10897, 10, -4 }, { -17, 10, -4 }, { -12884, 10, -4 }, { 2297, 10, -4 }, { 9801, 10, -4 }, { 9682, 10, -4 }, { 735, 10, -3 }, { -18148, 10, -4 }, { -27903, 10, -4 }, { -9469, 10, -4 }, { -7324, 10, -4 }, { 27963, 10, -4 }, { 18343, 10, -4 }, { -22221, 10, -4 }, { -28987, 10, -4 }, { 26355, 10, -4 }, { 28521, 10, -4 }, { -393, 10, -4 }, { -17501, 10, -4 }, { -10933, 10, -4 }, { 7327, 10, -4 }, { -2212, 10, -4 }, { 15373, 10, -4 }, { 15311, 10, -4 }, { 26541, 10, -4 }, { 17188, 10, -4 }, { -25049, 10, -4 }, { 21031, 10, -4 }, { -7163, 10, -4 }, { -22192, 10, -4 }, { 19982, 10, -4 }, { 10537, 10, -4 }, { 4532, 10, -4 }, { 4301, 10, -4 }, { 10447, 10, -4 }, { 19845, 10, -4 } }, z { { -1078, 10, -4 }, { -1858, 10, -4 }, { 3654, 10, -4 }, { -2872, 10, -4 }, { -4131, 10, -4 }, { -9897, 10, -4 }, { 5195, 10, -4 }, { -4091, 10, -4 }, { 1724, 10, -4 }, { 1957, 10, -4 }, { 18833, 10, -4 }, { 1431, 10, -4 }, { 10601, 10, -4 }, { -11815, 10, -4 }, { 956, 10, -4 }, { 67, 10, -4 }, { -814, 10, -4 }, { -345, 10, -4 }, { -2222, 10, -4 }, { -15194, 10, -4 }, { 9898, 10, -4 }, { -12364, 10, -4 }, { -14552, 10, -4 }, { 31, 10, -4 }, { -9561, 10, -4 }, { -20543, 10, -4 }, { 2098, 10, -4 }, { 16034, 10, -4 }, { 6034, 10, -4 }, { -10085, 10, -4 }, { -7872, 10, -4 }, { 9318, 10, -4 }, { 24933, 10, -4 }, { 21992, 10, -4 }, { 21728, 10, -4 }, { 9011, 10, -4 }, { 17026, 10, -4 }, { 16167, 10, -4 }, { -13999, 10, -4 }, { -7004, 10, -4 }, { -21414, 10, -4 }, { 1515, 10, -4 }, { -311, 10, -4 }, { -2932, 10, -4 }, { 4557, 10, -4 }, { -1529, 10, -3 }, { -1636, 10, -3 }, { -23945, 10, -4 }, { 19189, 10, -4 }, { 8944, 10, -4 }, { 10886, 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 "0006BEAB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 779002, 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 { 30482, 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 { "10062212 137 18336538429956818570", "10498660 4 18409448102445602901", "10863032 1 18343306976408720958", "10906281 52 18263095451932849544", "10967382 1 18412265004118100490", "11132069 177 18409726274629444560", "11471102 20 18412824676984984380", "116883 192 18199193880118945534", "12236239 1 17821722849843184688", "12403814 3 17603579725670417709", "12553582 1 18412540981758328929", "12788726 201 17416702262394829585", "13140716 1 18267018547321099256", "13221675 6 18410572894356404057", "13224815 77 18114186358129712714", "13583140 156 15410036517301020251", "13760787 5 18340769243763979757", "14790565 3 18267596702023477881", "15196674 1 18411703213779488422", "15375358 24 18413385444994772943", "15536298 74 18343585122796216206", "15788980 27 17240478100355221329", "1601671 61 18411699902407292824", "16752209 62 18195234534595158321", "16945 1 18340496646426790608", "17349148 13 17704072893826181717", "17959699 21 18040718043334016085", "18186145 218 18040150708203186838", "19784866 9 17676759912105203192", "19862831 5 18407760330653752637", "200 152 17418092122448643525", "20645477 70 18272938193434238694", "20691752 17 17313375781390520419", "21033648 29 18187354408047911309", "21267235 1 18340218388159161910", "21421861 104 18041835091671899618", "21637258 2 15267075696808397780", "221357 26 18340194208079056205", "221490 88 18266466575309159499", "231179 274 17894344467001370933", "23227448 37 18113902714347537813", "23402539 116 18336819879617263134", "23402655 69 18413110567151093700", "23559900 14 18412826863666975310", "2748010 2 17474110281415719138", "2838139 119 16879083030143354844", "2871803 45 18411139091616383132", "296302 2 17967816084490002308", "3004659 81 18334577915278659894", "3286 77 16701723948322866611", "3323516 105 18341337781264157254", "335352 9 18340209600402600734", "34797466 226 16056597707122632577", "34934 24 18411975875388147682", "3545911 37 18411140238061447143", "4072396 5 18337655461199034080", "4340502 62 16515689922867616249", "474 4 17604158124447187892", "495365 180 17489292097211366562", "5104073 3 18410011069621215570", "537710 114 18411985749745139304", "543358 83 18412831265491190088", "59755656 215 18338796720188748806", "633830 44 17749110027950014350", "7364860 26 18272646874571573616", "7495541 125 14346089658282852669", "9709674 26 18338801229155673847" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 4263, 10, -1 }, { 975, 10, -2 }, { 223, 10, -2 }, { 116, 10, -2 }, { 584, 10, -2 }, { 34, 10, -2 }, { 13, 10, -2 }, { -163, 10, -2 }, { -179, 10, -2 }, { -59, 10, -2 }, { -15, 10, -2 }, { -23, 10, -2 }, { -11, 10, -2 }, { 8, 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 { 901011, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2402, 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 "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "13", "1 -0.53", "10 0.14", "12 -0.14", "15 -0.15", "16 -0.15", "17 -0.14", "18 0.08", "19 0.14", "3 0.14", "42 0.15", "43 0.15", "45 0.45", "9 -0.14" } }, { 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 { 22, 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 { "6", "1 1 donor", "3 19 20 21 hydrophobe", "3 4 13 14 hydrophobe", "6 2 3 4 5 6 8 rings", "6 2 3 7 9 10 12 rings", "6 9 12 15 16 17 18 rings" } } }, count { heavy-atom 21, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }