PC-Compounds ::= { { id { id cid 34180 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 5, 11, 14, 42, 4, 5, 6, 22, 7, 9, 23, 12, 13, 8, 24, 25, 11, 14, 10, 26, 27, 10, 28, 16, 15, 29, 30, 31, 32, 33, 34, 18, 17, 35, 36, 37, 38, 18, 19, 39, 20, 40, 41, 21, 43, 44, 45, 46, 47 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 5, bottom 6, below 22, parity any, type tetrahedral }, tetrahedral { center 4, above 3, top 7, bottom 9, below 23, 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 }, conformers { { x { { 513, 10, -4 }, { -2817, 10, -4 }, { 22056, 10, -4 }, { 14911, 10, -4 }, { 12713, 10, -4 }, { 27052, 10, -4 }, { 426, 10, -4 }, { 36717, 10, -4 }, { 22621, 10, -4 }, { 32495, 10, -4 }, { -5712, 10, -4 }, { 19199, 10, -4 }, { 9289, 10, -4 }, { -7392, 10, -4 }, { -18995, 10, -4 }, { 40063, 10, -4 }, { -26464, 10, -4 }, { -20689, 10, -4 }, { -40646, 10, -4 }, { -5044, 10, -3 }, { -64902, 10, -4 }, { 30966, 10, -4 }, { 14673, 10, -4 }, { 18585, 10, -4 }, { 3231, 10, -3 }, { 37766, 10, -4 }, { 46631, 10, -4 }, { 20569, 10, -4 }, { 1297, 10, -3 }, { 20053, 10, -4 }, { 29111, 10, -4 }, { 18345, 10, -4 }, { 3624, 10, -4 }, { 2899, 10, -4 }, { -23516, 10, -4 }, { 50723, 10, -4 }, { 36581, 10, -4 }, { 38893, 10, -4 }, { -26627, 10, -4 }, { -43136, 10, -4 }, { -41888, 10, -4 }, { -9763, 10, -4 }, { -48223, 10, -4 }, { -49185, 10, -4 }, { -6756, 10, -3 }, { -66605, 10, -4 }, { -71631, 10, -4 } }, y { { 20159, 10, -4 }, { -25528, 10, -4 }, { 999, 10, -3 }, { -2465, 10, -4 }, { 22382, 10, -4 }, { 6906, 10, -4 }, { -3049, 10, -4 }, { -4952, 10, -4 }, { -15198, 10, -4 }, { -16408, 10, -4 }, { 812, 10, -3 }, { 34732, 10, -4 }, { 26271, 10, -4 }, { -1456, 10, -3 }, { 7517, 10, -4 }, { -29236, 10, -4 }, { -4088, 10, -4 }, { -15098, 10, -4 }, { -4649, 10, -4 }, { 4, 10, -3 }, { -884, 10, -4 }, { 12046, 10, -4 }, { -1246, 10, -4 }, { 4801, 10, -4 }, { 1551, 10, -3 }, { -8351, 10, -4 }, { -158, 10, -3 }, { -23734, 10, -4 }, { 43637, 10, -4 }, { 33602, 10, -4 }, { 36763, 10, -4 }, { 28382, 10, -4 }, { 18496, 10, -4 }, { 35181, 10, -4 }, { 16235, 10, -4 }, { -2765, 10, -3 }, { -37097, 10, -4 }, { -32923, 10, -4 }, { -24061, 10, -4 }, { -14892, 10, -4 }, { 1491, 10, -4 }, { -32321, 10, -4 }, { 10407, 10, -4 }, { -6027, 10, -4 }, { -11202, 10, -4 }, { 5355, 10, -4 }, { 2529, 10, -4 } }, z { { 3966, 10, -4 }, { -12627, 10, -4 }, { -2577, 10, -4 }, { -8481, 10, -4 }, { -3306, 10, -4 }, { 11723, 10, -4 }, { -3894, 10, -4 }, { 11967, 10, -4 }, { -5797, 10, -4 }, { 3224, 10, -4 }, { 1971, 10, -4 }, { 321, 10, -3 }, { -17844, 10, -4 }, { -5924, 10, -4 }, { 6343, 10, -4 }, { 5029, 10, -4 }, { 4533, 10, -4 }, { -169, 10, -3 }, { 9094, 10, -4 }, { -176, 10, -3 }, { 2839, 10, -4 }, { -87, 10, -2 }, { -194, 10, -2 }, { 18374, 10, -4 }, { 1599, 10, -3 }, { 2234, 10, -3 }, { 8687, 10, -4 }, { -12201, 10, -4 }, { 1731, 10, -4 }, { 14069, 10, -4 }, { -972, 10, -4 }, { -23627, 10, -4 }, { -23057, 10, -4 }, { -18058, 10, -4 }, { 11025, 10, -4 }, { 3099, 10, -4 }, { -1753, 10, -4 }, { 15271, 10, -4 }, { -3343, 10, -4 }, { 12162, 10, -4 }, { 1811, 10, -3 }, { -13018, 10, -4 }, { -4574, 10, -4 }, { -10812, 10, -4 }, { 5351, 10, -4 }, { 11671, 10, -4 }, { -5088, 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 "0000858400000009" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 551231, 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 { 35602, 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 { "11405975 8 18261965128335890163", "12011746 2 18343309158399735590", "12251169 10 18272083911849262450", "12293681 160 17694253313908241728", "12403259 226 18335135359073802581", "12403260 363 18342175553759491665", "12507560 14 18343299240987913515", "12616971 3 18201722869249567095", "12644460 14 18263381319874821817", "13004483 165 18264758879533301546", "13134695 92 18409446986018220405", "13140716 1 18052533567475224184", "13583140 156 18042697263691806467", "13965767 371 18119791758539851936", "14022347 108 18261963951082801698", "14178342 30 17837194236438855202", "14790565 3 17904202882068459972", "15042514 8 17977101254402862162", "15475509 35 17167856478706954971", "15885798 251 18261391092212008466", "16945 1 18341884247201856724", "17349148 13 18131350800329365987", "17492 89 18265336282089285723", "17980427 23 17559935766545850516", "1813 80 17895194359983903350", "18222031 100 18270689670601407359", "192875 21 18343868797118040089", "20028762 73 17989481914515176639", "20559304 39 18410582811573189900", "20645477 70 18261674865407594737", "20715895 44 18342456981639515081", "21267235 1 18339930316244735250", "2255824 54 18044381766818443148", "23184049 59 18342737399215487663", "2334 1 18340772542072139708", "23419403 2 17841962586493468624", "23559900 14 18410296929939168635", "2748010 2 18197494026547311508", "34934 24 18340486797813553668", "4072396 5 18271522014405662059", "465052 167 18335428954332262427", "5104073 3 18339091492558327331", "6442390 28 10879692317462506541", "7097593 13 18338793519837077218", "7364860 26 18340210803426271680", "81228 2 17831596279244755304", "8272917 22 18188213216037163545", "8509985 295 18407760326749246931", "9971528 1 18343303643440187759", "9981440 41 17689430911531700201", "9999458 23 17894350003704955715" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 42043, 10, -2 }, { 872, 10, -2 }, { 32, 10, -1 }, { 115, 10, -2 }, { 1476, 10, -2 }, { 138, 10, -2 }, { 17, 10, -2 }, { -356, 10, -2 }, { -255, 10, -2 }, { -383, 10, -2 }, { 56, 10, -2 }, { -45, 10, -2 }, { 18, 10, -2 }, { -36, 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 { 893908, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2332, 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 { 9, 14, 4, 7, 15, 12, 1, 10, 11, 2, 8, 6, 3, 5, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.36", "10 -0.28", "11 0.08", "14 0.08", "15 -0.15", "16 0.14", "17 -0.14", "18 -0.15", "19 0.14", "2 -0.53", "28 0.15", "35 0.15", "39 0.15", "4 0.28", "42 0.45", "5 0.28", "7 -0.14", "8 0.14", "9 -0.29" } }, { 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 { 28, 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 { "7", "1 1 acceptor", "1 2 donor", "1 21 hydrophobe", "3 5 12 13 hydrophobe", "6 1 3 4 5 7 11 rings", "6 3 4 6 8 9 10 rings", "6 7 11 14 15 17 18 rings" } } }, count { heavy-atom 21, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 9 } } }