PC-Compounds ::= { { id { id cid 247955 }, 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 }, element { o, o, o, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 20 }, aid2 { 10, 13, 11, 29, 12, 30, 14, 31, 10, 15, 16, 15, 20, 19, 20, 19, 33, 34, 21, 11, 22, 12, 23, 13, 24, 14, 25, 26, 27, 17, 18, 28, 18, 19, 21, 32 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, triple, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single } }, stereo { tetrahedral { center 10, above 1, top 5, bottom 11, below 22, parity any, type tetrahedral }, tetrahedral { center 11, above 2, top 10, bottom 12, below 23, parity any, type tetrahedral }, tetrahedral { center 12, above 3, top 11, bottom 13, below 24, parity any, type tetrahedral }, tetrahedral { center 13, above 1, top 12, bottom 14, below 25, 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 }, conformers { { x { { 18847, 10, -4 }, { 20048, 10, -4 }, { 38972, 10, -4 }, { 45281, 10, -4 }, { -1734, 10, -4 }, { -1989, 10, -4 }, { -24465, 10, -4 }, { -44018, 10, -4 }, { -45791, 10, -4 }, { 12718, 10, -4 }, { 19332, 10, -4 }, { 33056, 10, -4 }, { 29759, 10, -4 }, { 41393, 10, -4 }, { -8103, 10, -4 }, { -11109, 10, -4 }, { -21789, 10, -4 }, { -23604, 10, -4 }, { -30017, 10, -4 }, { -1098, 10, -3 }, { -35803, 10, -4 }, { 14476, 10, -4 }, { 14305, 10, -4 }, { 3967, 10, -3 }, { 26349, 10, -4 }, { 49942, 10, -4 }, { 38364, 10, -4 }, { -8103, 10, -4 }, { 10939, 10, -4 }, { 33136, 10, -4 }, { 52699, 10, -4 }, { -6844, 10, -4 }, { -4963, 10, -3 }, { -48501, 10, -4 } }, y { { 438, 10, -3 }, { 1104, 10, -3 }, { -11381, 10, -4 }, { 11523, 10, -4 }, { 751, 10, -3 }, { -16604, 10, -4 }, { -25888, 10, -4 }, { -123, 10, -2 }, { 2511, 10, -3 }, { 9574, 10, -4 }, { 2599, 10, -4 }, { -562, 10, -4 }, { -4162, 10, -4 }, { -2112, 10, -4 }, { -4632, 10, -4 }, { 17546, 10, -4 }, { -2308, 10, -4 }, { 11758, 10, -4 }, { -13549, 10, -4 }, { -2664, 10, -3 }, { 19099, 10, -4 }, { 20397, 10, -4 }, { -657, 10, -3 }, { 8121, 10, -4 }, { -14557, 10, -4 }, { -8357, 10, -4 }, { -4424, 10, -4 }, { 27942, 10, -4 }, { 13407, 10, -4 }, { -19115, 10, -4 }, { 12556, 10, -4 }, { -36667, 10, -4 }, { -20704, 10, -4 }, { -3258, 10, -4 } }, z { { 10935, 10, -4 }, { -24217, 10, -4 }, { -14247, 10, -4 }, { 16251, 10, -4 }, { -324, 10, -4 }, { 18, 10, -4 }, { 1189, 10, -4 }, { 1911, 10, -4 }, { 1494, 10, -4 }, { -1025, 10, -4 }, { -12858, 10, -4 }, { -7306, 10, -4 }, { 7093, 10, -4 }, { 1663, 10, -3 }, { 139, 10, -4 }, { -23, 10, -4 }, { 743, 10, -4 }, { 638, 10, -4 }, { 1277, 10, -4 }, { 572, 10, -4 }, { 1109, 10, -4 }, { -1258, 10, -4 }, { -16071, 10, -4 }, { -8219, 10, -4 }, { 7889, 10, -4 }, { 13868, 10, -4 }, { 26892, 10, -4 }, { -307, 10, -4 }, { -26665, 10, -4 }, { -1344, 10, -3 }, { 22453, 10, -4 }, { 516, 10, -4 }, { 2294, 10, -4 }, { 2004, 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 "0003C89300000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 463798, 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 { 76405, 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 18186517700725149595", "10319926 262 18269814503197074754", "1100329 8 16615620943622389640", "11132069 177 18410012100682469081", "11582403 64 16763606576264555256", "11725454 13 17416094245032968721", "12236239 1 17749107803256889376", "12403259 415 18131358496261784033", "12507560 40 18202279217315813544", "12553582 1 18050861201573042999", "12633257 1 18266716057749794152", "12788726 201 18117852211680789107", "13134695 92 15430301582359333798", "13140716 1 18410011057248568201", "13544592 145 18128822949855733766", "13965767 371 17827067420667122232", "14115302 16 18338246963673468188", "14178342 30 18334003991446641458", "15219456 202 17847059986976860256", "15375358 24 17988636389592634112", "16752209 62 18409454704185142935", "16945 1 18339086007426107999", "17980427 23 18335691789235317820", "1813 80 16951117367028312954", "19049666 15 17917437471376100410", "20510252 161 18273215309250953769", "20600515 1 18341604885138741416", "20645476 183 17968111810331809351", "22112679 90 17894343393618333988", "22182313 1 18268448845278378879", "23184049 29 18194116541211066865", "232386 152 18263357152494663098", "23402539 116 18270101527029028871", "23419403 2 14042886218973642263", "23526113 38 17489014964256811824", "23557571 272 18343588472997535120", "23559900 14 18271531905931369500", "23598291 2 17531250538995718996", "2748010 2 18267038158822053063", "312423 11 17676779763280443085", "4340502 62 18268994181623835617", "495365 180 17345740885754952946", "5104073 3 18409720747222748488", "58807428 26 18263079920977413395", "633830 44 17916296143767876109", "7615 1 17894912987611914324", "77492 1 17676490566158275532", "81228 2 18265895942149524883", "9709674 26 18273210928331622310", "9862522 239 17823966841253728613" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38379, 10, -2 }, { 828, 10, -2 }, { 245, 10, -2 }, { 132, 10, -2 }, { 149, 10, -2 }, { 74, 10, -2 }, { 35, 10, -2 }, { -162, 10, -2 }, { -183, 10, -2 }, { -319, 10, -2 }, { -4, 10, -2 }, { 224, 10, -2 }, { -3, 10, -1 }, { 16, 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 { 836872, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2045, 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 { 2, 104, 114, 81, 67, 10, 58, 66, 116, 82, 14, 99, 69, 42, 115, 123, 85, 32, 4, 113, 60, 8, 112, 64, 40, 79, 13, 117, 84, 94, 20, 5, 59, 55, 46, 71, 49, 91, 27, 16, 76, 95, 121, 90, 39, 7, 101, 26, 124, 36, 34, 97, 38, 110, 54, 68, 78, 18, 93, 102, 118, 9, 88, 61, 51, 17, 89, 83, 63, 107, 62, 87, 103, 98, 108, 72, 119, 35, 56, 45, 28, 48, 43, 125, 11, 106, 29, 24, 19, 80, 15, 37, 109, 6, 73, 12, 23, 44, 53, 65, 1, 30, 92, 57, 111, 41, 105, 120, 74, 52, 50, 21, 96, 3, 33, 77, 86, 47, 100, 31, 25, 75, 122, 70, 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 { "27", "1 -0.56", "10 0.54", "11 0.28", "12 0.28", "13 0.28", "14 0.28", "15 0.11", "16 -0.3", "18 0.02", "19 0.41", "2 -0.68", "20 0.47", "21 0.54", "28 0.15", "29 0.4", "3 -0.68", "30 0.4", "31 0.4", "32 0.15", "33 0.4", "34 0.4", "4 -0.68", "5 0.05", "6 -0.57", "7 -0.62", "8 -0.9", "9 -0.56" } }, { 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 { 3, 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 { "15", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 8 cation", "1 8 donor", "1 9 acceptor", "3 5 6 15 cation", "3 6 7 20 cation", "5 1 10 11 12 13 rings", "5 5 15 16 17 18 rings", "6 6 7 15 17 19 20 rings" } } }, count { heavy-atom 21, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }