PC-Compounds ::= { { id { id cid 33363 }, 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 }, element { 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 20 }, aid2 { 17, 20, 12, 14, 4, 5, 21, 22, 6, 23, 24, 9, 25, 26, 7, 8, 10, 27, 11, 28, 29, 30, 31, 12, 32, 12, 33, 14, 15, 16, 34, 18, 35, 19, 36, 18, 19, 37, 38, 39, 40, 41 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single } }, 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 }, conformers { { x { { -67039, 10, -4 }, { -5068, 10, -4 }, { 56943, 10, -4 }, { 51703, 10, -4 }, { 72221, 10, -4 }, { 36637, 10, -4 }, { 29802, 10, -4 }, { 29849, 10, -4 }, { 77485, 10, -4 }, { 1586, 10, -3 }, { 15906, 10, -4 }, { 8911, 10, -4 }, { -25839, 10, -4 }, { -11155, 10, -4 }, { -3168, 10, -3 }, { -33537, 10, -4 }, { -53471, 10, -4 }, { -45587, 10, -4 }, { -47446, 10, -4 }, { -74494, 10, -4 }, { 53341, 10, -4 }, { 52983, 10, -4 }, { 55528, 10, -4 }, { 55535, 10, -4 }, { 76244, 10, -4 }, { 75875, 10, -4 }, { 35122, 10, -4 }, { 35206, 10, -4 }, { 88428, 10, -4 }, { 74263, 10, -4 }, { 73914, 10, -4 }, { 10501, 10, -4 }, { 10583, 10, -4 }, { -5463, 10, -4 }, { -25648, 10, -4 }, { -2909, 10, -3 }, { -50224, 10, -4 }, { -52965, 10, -4 }, { -85103, 10, -4 }, { -72705, 10, -4 }, { -72663, 10, -4 } }, y { { 6639, 10, -4 }, { -9136, 10, -4 }, { 6941, 10, -4 }, { -7435, 10, -4 }, { 7272, 10, -4 }, { -7876, 10, -4 }, { -8248, 10, -4 }, { -7913, 10, -4 }, { 21535, 10, -4 }, { -8666, 10, -4 }, { -833, 10, -3 }, { -8706, 10, -4 }, { 346, 10, -3 }, { 2326, 10, -4 }, { 16024, 10, -4 }, { -8061, 10, -4 }, { 5591, 10, -4 }, { 17097, 10, -4 }, { -6988, 10, -4 }, { -5526, 10, -4 }, { 12112, 10, -4 }, { 12466, 10, -4 }, { -12966, 10, -4 }, { -12725, 10, -4 }, { 2065, 10, -4 }, { 1983, 10, -4 }, { -8204, 10, -4 }, { -7605, 10, -4 }, { 21533, 10, -4 }, { 27033, 10, -4 }, { 26908, 10, -4 }, { -8962, 10, -4 }, { -8363, 10, -4 }, { 11816, 10, -4 }, { 25058, 10, -4 }, { -1797, 10, -3 }, { 26923, 10, -4 }, { -16325, 10, -4 }, { -2816, 10, -4 }, { -11502, 10, -4 }, { -11205, 10, -4 } }, z { { 11, 10, -4 }, { -75, 10, -4 }, { 271, 10, -4 }, { 64, 10, -4 }, { -57, 10, -4 }, { 26, 10, -4 }, { 12088, 10, -4 }, { -1207, 10, -3 }, { -266, 10, -4 }, { 12055, 10, -4 }, { -12103, 10, -4 }, { -4, 10, -3 }, { 57, 10, -4 }, { 8, 10, -3 }, { 242, 10, -4 }, { -148, 10, -4 }, { 17, 10, -4 }, { 223, 10, -4 }, { -168, 10, -4 }, { -206, 10, -4 }, { 9254, 10, -4 }, { -8346, 10, -4 }, { 874, 10, -3 }, { -8758, 10, -4 }, { 8709, 10, -4 }, { -8937, 10, -4 }, { 21559, 10, -4 }, { -21514, 10, -4 }, { -483, 10, -4 }, { 8635, 10, -4 }, { -9109, 10, -4 }, { 21506, 10, -4 }, { -2158, 10, -3 }, { 234, 10, -4 }, { 404, 10, -4 }, { -293, 10, -4 }, { 371, 10, -4 }, { -33, 10, -3 }, { -185, 10, -4 }, { 8797, 10, -4 }, { -9391, 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 "0000825300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 553114, 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 { 25371, 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 { "10 15 15285360643934478380", "10299344 5 10519989274932118076", "10595046 47 18411135796944015347", "106641 1 18040436619912470505", "10968037 39 18410572882273296943", "11315181 36 18342459240976643321", "11638347 137 16443340958422336040", "11724838 91 18334857246539117340", "12236239 1 17894911785416697091", "12596602 18 18186800240516100833", "12730499 353 17418373575819155910", "13533116 47 17458902622216861722", "13540713 5 15359409548125739954", "13668630 136 12823289104965821829", "13968360 50 17131837535034343686", "14123256 10 16845574214784866896", "14216079 64 9583530810903928528", "14251764 18 17821730545870606708", "14251764 46 16226047795313397475", "14933364 13 18413109455239854020", "15048467 5 18411699903024120492", "15183329 4 12535632669878894956", "15706992 2 18114474448295452348", "15961568 22 18411140225615148940", "18335252 98 18272093811986691679", "19784866 240 9727637228619103462", "200 152 16515685512215732023", "20157964 124 18343023277409194822", "20281389 69 18259983756605717908", "20645477 70 16629967599028002319", "20735858 18 16153423957092610362", "21049683 271 18202281441977907705", "21150785 3 17847061098977757524", "21641784 216 16845305916831631600", "21792961 116 17489596645322389126", "220451 1 16128370454887561615", "22224240 67 16877941659489666834", "22896161 15 18410855473582905815", "2297311 6 18131355172690475889", "23559900 14 18410850001995122049", "26918003 58 14273747230777556437", "2838139 119 18342170112199886756", "28498 318 9583526407902619040", "2916195 48 18335420171313656240", "300161 21 17749387044750645723", "34797466 226 17917718998029666444", "3545911 37 17132110234654142455", "4072396 5 14779265311440916546", "4073 2 18260834825660937802", "4325135 7 18413670227085830228", "445580 167 18342731953233737189", "465052 167 11386368137062273296", "542803 24 17632293445848889939", "5758199 1 17821730546477307234", "59682541 35 17822294625400706449", "59682541 52 17703243845490964996", "59755656 215 9655581807344439257", "6438161 24 11455899032005417380", "67856867 119 18114750446487266981" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 40074, 10, -2 }, { 21, 10, 0 }, { 157, 10, -2 }, { 91, 10, -2 }, { 428, 10, -2 }, { 75, 10, -2 }, { 0, 10, 0 }, { 898, 10, -2 }, { -9, 10, -2 }, { 1, 10, 0 }, { 1, 10, -2 }, { 69, 10, -2 }, { -25, 10, -2 }, { -5, 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 { 837625, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2284, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 8, 5, 10, 3, 13, 11, 7, 4, 6, 2, 12, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.36", "10 -0.15", "11 -0.15", "12 0.18", "13 0.09", "14 0.3", "15 -0.15", "16 -0.15", "17 0.08", "18 -0.15", "19 -0.15", "2 -0.63", "20 0.28", "27 0.15", "28 0.15", "32 0.15", "33 0.15", "34 0.06", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 0.14", "6 -0.14", "7 -0.15", "8 -0.15" } }, { 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 { 6, 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 { "5", "1 1 acceptor", "1 2 acceptor", "1 9 hydrophobe", "6 13 15 16 17 18 19 rings", "6 6 7 8 10 11 12 rings" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }