PC-Compounds ::= { { id { id cid 156376 }, 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 }, element { cl, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 22 }, aid2 { 20, 18, 39, 21, 40, 5, 8, 14, 6, 7, 23, 9, 11, 12, 24, 25, 10, 26, 27, 10, 15, 28, 29, 13, 16, 13, 17, 18, 20, 30, 31, 19, 32, 19, 33, 22, 34, 21, 35, 36, 37, 22, 38 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 4, top 6, bottom 7, below 23, parity clockwise, 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 }, conformers { { x { { 49393, 10, -4 }, { -36785, 10, -4 }, { -52418, 10, -4 }, { 26114, 10, -4 }, { 11485, 10, -4 }, { 6321, 10, -4 }, { 3475, 10, -4 }, { 33293, 10, -4 }, { 15246, 10, -4 }, { 30026, 10, -4 }, { -7571, 10, -4 }, { -11425, 10, -4 }, { -16755, 10, -4 }, { 31207, 10, -4 }, { 10445, 10, -4 }, { -12027, 10, -4 }, { -19841, 10, -4 }, { -30654, 10, -4 }, { -313, 10, -3 }, { 46142, 10, -4 }, { -38968, 10, -4 }, { -33575, 10, -4 }, { 9314, 10, -4 }, { 6069, 10, -4 }, { 573, 10, -3 }, { 44163, 10, -4 }, { 30715, 10, -4 }, { 3474, 10, -3 }, { 34247, 10, -4 }, { 26384, 10, -4 }, { 29315, 10, -4 }, { 17284, 10, -4 }, { -22299, 10, -4 }, { -15708, 10, -4 }, { -6795, 10, -4 }, { 52563, 10, -4 }, { 49458, 10, -4 }, { -39988, 10, -4 }, { -31455, 10, -4 }, { -5447, 10, -3 } }, y { { -18835, 10, -4 }, { 1254, 10, -3 }, { -9325, 10, -4 }, { -6466, 10, -4 }, { -503, 10, -3 }, { 9044, 10, -4 }, { -15273, 10, -4 }, { 4367, 10, -4 }, { 19939, 10, -4 }, { 17792, 10, -4 }, { 11079, 10, -4 }, { -13515, 10, -4 }, { -535, 10, -4 }, { -1937, 10, -3 }, { 32814, 10, -4 }, { 24177, 10, -4 }, { -24743, 10, -4 }, { 654, 10, -4 }, { 34918, 10, -4 }, { -20381, 10, -4 }, { -10586, 10, -4 }, { -23266, 10, -4 }, { -6699, 10, -4 }, { -25489, 10, -4 }, { -14218, 10, -4 }, { 3697, 10, -4 }, { 4547, 10, -4 }, { 1837, 10, -3 }, { 25811, 10, -4 }, { -27703, 10, -4 }, { -207, 10, -2 }, { 41248, 10, -4 }, { 26525, 10, -4 }, { -34698, 10, -4 }, { 44909, 10, -4 }, { -1358, 10, -3 }, { -30451, 10, -4 }, { -32034, 10, -4 }, { 17083, 10, -4 }, { 118, 10, -4 } }, z { { -1358, 10, -3 }, { 3676, 10, -4 }, { 2665, 10, -4 }, { 1774, 10, -4 }, { 3967, 10, -4 }, { 788, 10, -4 }, { -4391, 10, -4 }, { 868, 10, -3 }, { 494, 10, -4 }, { 2208, 10, -4 }, { -1213, 10, -4 }, { -248, 10, -3 }, { -926, 10, -4 }, { 6539, 10, -4 }, { -2084, 10, -4 }, { -3754, 10, -4 }, { -2687, 10, -4 }, { 854, 10, -4 }, { -4165, 10, -4 }, { 3851, 10, -4 }, { 806, 10, -4 }, { -1022, 10, -4 }, { 14632, 10, -4 }, { -1437, 10, -4 }, { -15086, 10, -4 }, { 8032, 10, -4 }, { 1936, 10, -3 }, { -7689, 10, -4 }, { 8389, 10, -4 }, { 1334, 10, -4 }, { 17265, 10, -4 }, { -2567, 10, -4 }, { -6306, 10, -4 }, { -4093, 10, -4 }, { -6343, 10, -4 }, { 9476, 10, -4 }, { 6624, 10, -4 }, { -1102, 10, -4 }, { 10426, 10, -4 }, { 3802, 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 "000262D800000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 702358, 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 { 35616, 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 { "10319926 262 17907265812848097058", "10369192 42 17343192390381248120", "10411042 1 18409727344055559474", "10616163 171 17979074113086087399", "10967382 1 18337668744968611689", "1100329 8 18339361838694907881", "116883 192 18411698760183044180", "12011746 2 18267017263505289493", "12403259 327 15554160458552432614", "12553582 1 18336818719543979362", "12788726 201 18116715119221217546", "13009979 54 18059307534033390691", "13140716 1 18411698772761984705", "13583140 156 14332825081301775454", "138480 1 14807970926657814272", "14022347 108 18260546727728157418", "14178342 30 17693919096827049234", "14251757 5 18264222343729321782", "14790565 3 17331970421993988664", "14866123 147 17980199677948122785", "15042514 8 18121213178361595450", "15196674 1 18410854360796018593", "15442244 35 18411417340930184105", "15536298 74 18342174513791876074", "15664445 248 18194697079773685692", "16728300 4 16163543565340041963", "16945 1 18265321833343606120", "17492 89 18194682798706972931", "17804303 29 18341332197659005326", "1813 80 18341623594126467982", "19591789 44 18338234868892185291", "20028762 73 17045705401291119150", "20739085 24 18338255815827697705", "21029758 27 18335990778576509878", "21267235 1 18410581686302678235", "21279426 13 18335409146327825733", "21421861 104 18187351134934042600", "221490 88 18190466154043647227", "22182313 1 18265874939612202532", "2255824 54 17829889093984956276", "22907989 373 17824820044912326260", "2297311 6 18340216176509720990", "23184049 29 18410004412801610020", "2334 1 18338509871368998655", "23366157 5 17970343926368457732", "23463225 33 18338232794686829357", "23557571 272 18056483851240840318", "23559900 14 18340481257063044946", "2748010 2 18339061710527329628", "3091708 16 9642456941317487016", "335352 9 18338796706929222701", "350125 39 18267026055008373792", "352729 6 17185020675449815226", "4409770 3 17900529078216161237", "5104073 3 18412824685490497851", "7097593 13 18267862972414325807", "7237137 82 18188498952280555684", "7364860 26 18194681703125665928", "84936 31 16128106528730575847", "8863177 126 17824279291735408803", "9709674 26 18192432089603724571", "9981440 41 17184181185332112201" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 4379, 10, -1 }, { 828, 10, -2 }, { 385, 10, -2 }, { 82, 10, -2 }, { 65, 10, -2 }, { 241, 10, -2 }, { -1, 10, -1 }, { -664, 10, -2 }, { 8, 10, -2 }, { 72, 10, -2 }, { -55, 10, -2 }, { 66, 10, -2 }, { -18, 10, -2 }, { 34, 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 { 958841, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2374, 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 { 2, 4, 1, 3 } } } } }, 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 -0.29", "10 0.14", "12 -0.14", "14 0.27", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.08", "19 -0.15", "2 -0.53", "20 0.29", "21 0.08", "22 -0.15", "3 -0.53", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "38 0.15", "39 0.45", "4 -0.81", "40 0.45", "5 0.41", "6 -0.14", "7 0.14", "8 0.27", "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 { 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 2 donor", "1 3 donor", "1 4 cation", "6 12 13 17 18 21 22 rings", "6 4 5 6 8 9 10 rings", "6 5 6 7 11 12 13 rings", "6 6 9 11 15 16 19 rings" } } }, count { heavy-atom 22, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 18 } } }