PC-Compounds ::= { { id { id cid 57399559 }, 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, 48, 49, 50, 51, 52, 53, 54 }, element { cl, s, o, o, o, o, n, n, n, c, c, c, c, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 23, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31 }, aid2 { 32, 22, 25, 10, 13, 18, 24, 52, 24, 11, 12, 15, 14, 18, 42, 23, 25, 11, 14, 33, 34, 35, 13, 36, 37, 38, 39, 40, 41, 16, 17, 19, 43, 20, 44, 22, 21, 24, 21, 45, 46, 23, 26, 27, 47, 48, 49, 28, 29, 30, 50, 31, 51, 32, 53, 32, 54 }, order { single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 10, above 3, top 11, bottom 14, below 33, 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, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { 99498, 10, -4 }, { 36245, 10, -4 }, { -11215, 10, -4 }, { 7703, 10, -4 }, { -94629, 10, -4 }, { -77148, 10, -4 }, { -38427, 10, -4 }, { 8115, 10, -4 }, { 48726, 10, -4 }, { -15118, 10, -4 }, { -29432, 10, -4 }, { -33958, 10, -4 }, { -19492, 10, -4 }, { -5275, 10, -4 }, { -52178, 10, -4 }, { -59809, 10, -4 }, { -58259, 10, -4 }, { 13624, 10, -4 }, { -73522, 10, -4 }, { -71972, 10, -4 }, { -79603, 10, -4 }, { 27724, 10, -4 }, { 35941, 10, -4 }, { -81478, 10, -4 }, { 50012, 10, -4 }, { 323, 10, -2 }, { 62012, 10, -4 }, { 61285, 10, -4 }, { 74332, 10, -4 }, { 72877, 10, -4 }, { 85924, 10, -4 }, { 85196, 10, -4 }, { -14525, 10, -4 }, { -32474, 10, -4 }, { -29805, 10, -4 }, { -34741, 10, -4 }, { -40113, 10, -4 }, { -15751, 10, -4 }, { -18575, 10, -4 }, { -7984, 10, -4 }, { -5187, 10, -4 }, { 13756, 10, -4 }, { -55035, 10, -4 }, { -52653, 10, -4 }, { -7671, 10, -3 }, { -90245, 10, -4 }, { 23874, 10, -4 }, { 40681, 10, -4 }, { 29566, 10, -4 }, { 52, 10, -1 }, { 75157, 10, -4 }, { -99905, 10, -4 }, { 72163, 10, -4 }, { 95457, 10, -4 } }, y { { -26698, 10, -4 }, { 918, 10, -4 }, { -1254, 10, -3 }, { 27048, 10, -4 }, { -1966, 10, -4 }, { -9006, 10, -4 }, { -5775, 10, -4 }, { 7062, 10, -4 }, { 17772, 10, -4 }, { 1144, 10, -4 }, { 193, 10, -3 }, { -19423, 10, -4 }, { -19127, 10, -4 }, { 7752, 10, -4 }, { -3224, 10, -4 }, { -5315, 10, -4 }, { 1417, 10, -4 }, { 16919, 10, -4 }, { -2766, 10, -4 }, { 3966, 10, -4 }, { 1875, 10, -4 }, { 14855, 10, -4 }, { 22608, 10, -4 }, { -4938, 10, -4 }, { 6392, 10, -4 }, { 35418, 10, -4 }, { -1632, 10, -4 }, { -15133, 10, -4 }, { 4119, 10, -4 }, { -22885, 10, -4 }, { -3633, 10, -4 }, { -17134, 10, -4 }, { 6045, 10, -4 }, { 12461, 10, -4 }, { -2254, 10, -4 }, { -25484, 10, -4 }, { -24171, 10, -4 }, { -29343, 10, -4 }, { -14092, 10, -4 }, { 18224, 10, -4 }, { 2556, 10, -4 }, { -101, 10, -3 }, { -8795, 10, -4 }, { 3025, 10, -4 }, { 7549, 10, -4 }, { 398, 10, -3 }, { 34081, 10, -4 }, { 39444, 10, -4 }, { 42883, 10, -4 }, { -20281, 10, -4 }, { 14627, 10, -4 }, { -3462, 10, -4 }, { -33409, 10, -4 }, { 981, 10, -4 } }, z { { 1532, 10, -4 }, { -5827, 10, -4 }, { -6917, 10, -4 }, { -117, 10, -3 }, { 16031, 10, -4 }, { 28739, 10, -4 }, { -5199, 10, -4 }, { -12949, 10, -4 }, { 9287, 10, -4 }, { -8457, 10, -4 }, { -13866, 10, -4 }, { -211, 10, -3 }, { 2663, 10, -4 }, { -18011, 10, -4 }, { -5382, 10, -4 }, { 6105, 10, -4 }, { -17046, 10, -4 }, { -4804, 10, -4 }, { 5927, 10, -4 }, { -17223, 10, -4 }, { -5737, 10, -4 }, { -605, 10, -4 }, { 7304, 10, -4 }, { 17907, 10, -4 }, { 2832, 10, -4 }, { 13706, 10, -4 }, { 2517, 10, -4 }, { -909, 10, -4 }, { 5637, 10, -4 }, { -1214, 10, -4 }, { 5332, 10, -4 }, { 1907, 10, -4 }, { 1358, 10, -4 }, { -14318, 10, -4 }, { -24006, 10, -4 }, { -11221, 10, -4 }, { 5606, 10, -4 }, { 3867, 10, -4 }, { 12362, 10, -4 }, { -1974, 10, -3 }, { -27657, 10, -4 }, { -15445, 10, -4 }, { 15238, 10, -4 }, { -2621, 10, -3 }, { -26317, 10, -4 }, { -6319, 10, -4 }, { 20563, 10, -4 }, { 19489, 10, -4 }, { 6182, 10, -4 }, { -3178, 10, -4 }, { 8305, 10, -4 }, { 24166, 10, -4 }, { -3844, 10, -4 }, { 778, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036BD90700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 906695, 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 { 60956, 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 { "10299344 5 14129053716950164317", "10429389 143 12895072907670875147", "10533779 47 18411710871896484571", "10674148 151 17676199170250599744", "10692045 39 18410012165349389671", "10883706 142 17489873757007686791", "10917259 128 15912778185117634755", "11456790 92 17846504746621585449", "12107183 9 18131350838445949684", "12592606 108 18342167895031255350", "12758862 56 17967808366544918120", "13673619 4 18261105258566595068", "13914758 101 16988849379997762637", "14118638 360 8430330042510746654", "14289278 72 17095527335736439163", "14347424 109 17988356066226646512", "14444916 359 17822009804813758187", "14856354 85 15285359535954423451", "15131766 46 15838422805236150672", "15183329 4 18411129238581513467", "15289351 153 18341604877313314337", "15419008 145 18131075888094943609", "15776043 110 18411700958869073467", "16992752 21 15140958439968100671", "17134984 74 17386000634489836026", "18608769 82 17458345255773717667", "19301679 30 17774162285184143310", "19304144 158 14548746084581250389", "19315958 150 18335419127858545592", "195137 95 14764351513529410947", "20105231 36 17749108889404107082", "20554085 129 14045740426578566686", "20982279 24 18261967236880625762", "21130935 74 18198617933225559039", "21150785 3 12757147970101232340", "21267235 1 17749108889493433460", "21585481 151 17603873325556193571", "21585482 57 8790591603442400698", "21591340 7 17418091040665531015", "21781051 124 17385735706798360843", "23569917 315 18261955280140482295", "25269216 80 16660644017035716510", "2838139 119 17846498162896149353", "306946 40 12751236970015911411", "3178227 256 18413108368761009782", "4325135 7 10809341135416061080", "437795 160 15123213477531111823", "439807 62 18334292047167811262", "4516262 110 10879989147822655788", "45377200 153 16443356402866166193", "5028188 123 14779265315625224599", "5381727 24 18201999955033757471", "54039377 194 17458067057872598958", "5470011 282 17385445406808504454", "5719381 82 18040426656791546394", "6058803 2 17055812000530847844", "6201320 215 17202770285505993697", "636775 8 16950287294976732439", "6394761 36 18413386544590842668" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62584, 10, -2 }, { 3374, 10, -2 }, { 259, 10, -2 }, { 16, 10, -1 }, { 112, 10, -2 }, { 117, 10, -2 }, { -44, 10, -2 }, { -1851, 10, -2 }, { -1138, 10, -2 }, { -63, 10, -1 }, { -73, 10, -2 }, { 451, 10, -2 }, { 14, 10, -2 }, { 19, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 133193, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3504, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 16, 92, 214, 151, 24, 142, 48, 100, 165, 184, 157, 181, 191, 226, 19, 77, 175, 216, 55, 32, 192, 190, 149, 172, 217, 211, 110, 200, 27, 169, 117, 88, 29, 99, 85, 90, 198, 188, 104, 36, 78, 28, 115, 164, 179, 101, 14, 158, 6, 98, 75, 141, 43, 166, 197, 218, 121, 91, 13, 206, 210, 113, 10, 139, 15, 21, 183, 122, 135, 60, 152, 138, 222, 194, 186, 119, 102, 33, 161, 196, 25, 46, 187, 31, 47, 154, 38, 219, 26, 224, 220, 62, 23, 140, 155, 137, 124, 67, 54, 107, 65, 203, 103, 195, 150, 112, 213, 202, 180, 7, 123, 73, 223, 208, 71, 84, 56, 132, 134, 109, 3, 87, 145, 39, 58, 131, 170, 174, 159, 225, 173, 189, 20, 125, 106, 127, 129, 146, 207, 96, 143, 108, 118, 163, 34, 45, 144, 74, 147, 199, 83, 136, 126, 66, 204, 12, 148, 72, 11, 5, 177, 215, 49, 61, 193, 128, 130, 69, 153, 4, 42, 18, 111, 162, 8, 221, 93, 86, 44, 201, 133, 171, 22, 35, 116, 160, 205, 167, 50, 120, 76, 80, 30, 212, 176, 168, 17, 52, 185, 37, 105, 41, 9, 89, 156, 114, 64, 82, 94, 63, 40, 95, 53, 81, 97, 59, 68, 51, 79, 57, 70, 209, 2, 182, 178 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.18", "10 0.28", "11 0.37", "12 0.37", "13 0.28", "14 0.3", "15 0.1", "16 -0.15", "17 -0.15", "18 0.71", "19 0.09", "2 -0.08", "20 -0.15", "21 -0.15", "22 -0.05", "23 0.05", "24 0.63", "25 0.33", "26 0.18", "27 0.05", "28 -0.15", "29 -0.15", "3 -0.56", "30 -0.15", "31 -0.15", "32 0.18", "4 -0.57", "42 0.37", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.65", "50 0.15", "51 0.15", "52 0.5", "53 0.15", "54 0.15", "6 -0.57", "7 -0.84", "8 -0.73", "9 -0.57" } }, { 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 { 82, 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 { "12", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 8 donor", "1 9 acceptor", "3 5 6 24 anion", "5 2 9 22 23 25 rings", "6 15 16 17 19 20 21 rings", "6 27 28 29 30 31 32 rings", "6 3 7 10 11 12 13 rings" } } }, count { heavy-atom 32, 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 2 } } }