PC-Compounds ::= { { id { id cid 68352948 }, 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 }, element { s, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 7, 7, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 19 }, aid2 { 6, 7, 9, 12, 6, 8, 12, 32, 33, 6, 10, 11, 8, 15, 16, 10, 13, 20, 14, 21, 19, 22, 14, 23, 24, 17, 25, 18, 26, 18, 27, 28, 29, 30, 31 }, order { single, single, single, single, double, single, single, single, single, single, double, single, single, double, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 2, top 4, bottom 19, below 22, 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 }, conformers { { x { { 21257, 10, -4 }, { -36223, 10, -4 }, { 1513, 10, -3 }, { -59125, 10, -4 }, { -4011, 10, -4 }, { 10083, 10, -4 }, { 34219, 10, -4 }, { 28966, 10, -4 }, { -2704, 10, -3 }, { -13426, 10, -4 }, { -8212, 10, -4 }, { -49161, 10, -4 }, { -31241, 10, -4 }, { -21826, 10, -4 }, { 4804, 10, -3 }, { 37884, 10, -4 }, { 56645, 10, -4 }, { 51655, 10, -4 }, { -53615, 10, -4 }, { -10336, 10, -4 }, { -1433, 10, -4 }, { -48644, 10, -4 }, { -41655, 10, -4 }, { -25101, 10, -4 }, { 52008, 10, -4 }, { 34093, 10, -4 }, { 67379, 10, -4 }, { 58501, 10, -4 }, { -46396, 10, -4 }, { -6344, 10, -3 }, { -54028, 10, -4 }, { -56017, 10, -4 }, { -60106, 10, -4 } }, y { { -16903, 10, -4 }, { 9452, 10, -4 }, { 7932, 10, -4 }, { 2357, 10, -4 }, { -7242, 10, -4 }, { -4125, 10, -4 }, { -5556, 10, -4 }, { 7274, 10, -4 }, { -284, 10, -4 }, { 2736, 10, -4 }, { -20246, 10, -4 }, { 8678, 10, -4 }, { -13288, 10, -4 }, { -23268, 10, -4 }, { -7844, 10, -4 }, { 18184, 10, -4 }, { 3126, 10, -4 }, { 1598, 10, -3 }, { 23037, 10, -4 }, { 12923, 10, -4 }, { -28405, 10, -4 }, { 3504, 10, -4 }, { -1623, 10, -3 }, { -33379, 10, -4 }, { -17852, 10, -4 }, { 28267, 10, -4 }, { 1574, 10, -4 }, { 2439, 10, -3 }, { 2806, 10, -3 }, { 23374, 10, -4 }, { 289, 10, -2 }, { -6884, 10, -4 }, { 7769, 10, -4 } }, z { { 1826, 10, -4 }, { 4122, 10, -4 }, { -1474, 10, -4 }, { 654, 10, -3 }, { -583, 10, -4 }, { -268, 10, -4 }, { 1094, 10, -4 }, { -712, 10, -4 }, { 1651, 10, -4 }, { 1938, 10, -4 }, { -339, 10, -3 }, { -209, 10, -3 }, { -1156, 10, -4 }, { -3674, 10, -4 }, { 205, 10, -3 }, { -1589, 10, -4 }, { 115, 10, -3 }, { -646, 10, -4 }, { -4789, 10, -4 }, { 4178, 10, -4 }, { -5702, 10, -4 }, { -1175, 10, -3 }, { -1528, 10, -4 }, { -5918, 10, -4 }, { 3452, 10, -4 }, { -2992, 10, -4 }, { 1865, 10, -4 }, { -1324, 10, -4 }, { -11328, 10, -4 }, { -9611, 10, -4 }, { 4466, 10, -4 }, { 9426, 10, -4 }, { 15123, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0412FBB400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 51981, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35593, 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 { "10014705 185 18411136952522144459", "11089746 13 18131060546128376360", "12107183 9 18192423078989009378", "12236239 1 18407758148884466266", "12500047 106 18343298205853556267", "12596602 18 17458063763849240241", "12788726 201 17631454479622004737", "12916748 109 18271815592267676065", "13103583 49 11819569056775033229", "13167372 99 18338798909883851272", "13533116 47 17417813877556878158", "13583140 156 18041009444338577873", "13785724 45 17617092508480208874", "15188451 53 15575293089977292897", "15196674 1 18411136974155431374", "15501527 16 18411983576517743065", "17834072 8 18272658930987735854", "17959699 21 18410855486177819920", "20157964 124 18339358557481727367", "20281389 69 18407476669528600089", "20645477 56 18410011039920291109", "20645477 70 16630256801130484734", "21033648 29 18337378388416875209", "21150785 3 11959725015232508136", "21236236 1 18342737468689474975", "21267235 1 18338805627392140998", "212847 35 18342174471116600808", "21421861 104 17822840971701593250", "22079108 93 17458067092406339251", "22950370 63 8934705717839573509", "23402539 116 18202558497005144989", "23402655 69 18411979195936002822", "23559900 14 18131632314060976856", "25147074 1 18339060649560007895", "2838139 119 18411974750450055989", "293599 30 18411982446920199665", "300161 21 18342733035850150080", "335352 9 18411136910174124966", "34934 24 18409163303259351922", "3545911 37 18412829087800281307", "4073 2 17968382355170906482", "4214541 1 18411699923976847486", "4325135 7 18272085012057092815", "4340502 62 17385448700156812203", "474 4 17968097581379392740", "5104073 3 18335133245812522658", "542803 24 17748827440608123716", "559249 180 18412822486942527670", "59682541 52 16988289646864278388", "59755656 215 18341337687128311582", "59755656 520 17313103063857798043", "633830 44 17968093174933052546", "77779 3 18339080501320258526", "8272917 22 18411139100417775406", "9709674 26 18340775948303601998" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37903, 10, -2 }, { 1349, 10, -2 }, { 224, 10, -2 }, { 67, 10, -2 }, { 303, 10, -2 }, { 13, 10, -2 }, { 0, 10, 0 }, { -757, 10, -2 }, { 54, 10, -2 }, { 106, 10, -2 }, { -31, 10, -2 }, { 17, 10, -2 }, { 1, 10, -2 }, { -12, 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 { 815205, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2104, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 3, 13, 12, 18, 8, 16, 7, 17, 23, 2, 9, 10, 22, 19, 21, 4, 20, 14, 6, 5, 15, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.08", "10 -0.15", "11 -0.15", "12 0.55", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "2 -0.36", "20 0.15", "21 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "3 -0.57", "32 0.36", "33 0.36", "4 -0.99", "5 0.05", "6 0.33", "7 0.04", "8 0.23", "9 0.08" } }, { 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "5 1 3 6 7 8 rings", "6 5 9 10 11 13 14 rings", "6 7 8 15 16 17 18 rings" } } }, count { heavy-atom 19, 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 } } }