56840752 -OEChem-04232417483D 49 51 0 1 0 0 0 0 0999 V2000 -4.1813 -2.4537 -0.1101 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1827 -0.6865 0.6623 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1721 1.8558 -0.1432 N 0 0 3 0 0 0 0 0 0 0 0 0 4.0166 -0.8776 -1.5763 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1231 1.3912 0.3044 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0964 1.2729 -0.8676 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 0.9321 -0.5997 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0733 0.3497 0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4517 0.7475 -0.4611 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0052 -0.5624 -0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4647 3.2727 -0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1515 0.6094 -1.9491 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9299 -1.1409 0.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0902 0.6555 1.6422 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6999 -0.6251 -0.4732 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4557 1.6344 -0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1011 -0.2934 -2.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9470 -0.8368 1.9614 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0262 0.0624 2.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9521 -1.1108 -0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7080 1.1486 0.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9561 -0.2239 0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9421 -2.1163 0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1018 -3.2909 -0.5202 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1533 0.2860 1.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5312 2.0740 1.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0248 0.4213 0.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2164 2.2498 -1.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6905 0.6146 -1.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2852 3.4933 0.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7520 3.6182 -1.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5976 3.8640 0.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4532 1.0495 -2.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3824 1.3527 2.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8800 -1.2653 -0.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2721 2.7056 -0.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1583 -0.5818 -3.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6736 -1.2948 2.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0359 0.3008 3.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4389 1.8953 0.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4430 -2.9860 -0.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5768 -1.6426 -0.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6002 -2.4847 0.8766 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4603 -4.3245 -0.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2512 -3.2185 0.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8166 -3.1019 -1.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0673 -0.2571 1.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4071 0.9524 0.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8423 0.8355 1.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 24 1 0 0 0 0 2 22 1 0 0 0 0 2 25 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 4 10 1 0 0 0 0 4 17 2 0 0 0 0 5 6 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 9 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 8 10 1 0 0 0 0 8 14 2 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 13 2 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 17 1 0 0 0 0 12 33 1 0 0 0 0 13 18 1 0 0 0 0 13 23 1 0 0 0 0 14 19 1 0 0 0 0 14 34 1 0 0 0 0 15 20 1 0 0 0 0 15 35 1 0 0 0 0 16 21 2 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 19 2 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 M END > 56840752 > 0.8 > 1 76 12 40 54 67 47 58 62 60 65 86 44 59 82 78 56 36 46 63 48 57 32 85 53 42 29 74 72 34 75 61 84 33 51 20 18 30 39 77 6 90 35 71 27 81 28 4 66 45 19 23 50 73 24 7 22 83 69 93 15 5 38 9 70 13 91 37 92 25 55 26 10 80 43 8 88 31 49 3 89 16 21 17 68 41 14 2 79 11 87 52 64 > 32 1 -0.36 10 0.31 11 0.37 12 -0.15 13 -0.14 14 -0.15 15 -0.15 16 -0.15 17 0.16 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 -0.15 22 0.08 23 0.14 24 0.28 25 0.28 3 -0.84 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 5 0.37 6 0.14 7 0.1 9 -0.14 > 6 > 7 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 acceptor 6 4 7 8 10 12 17 rings 6 8 10 13 14 18 19 rings 6 9 15 16 20 21 22 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0363523000000001 > 112.9439 > 35.558 > 10319926 262 18201726150182406043 10622 236 16445573971837968386 10928967 22 17749379395250647659 11405975 8 18342178925145405689 11796584 16 18042114363404148924 12633257 1 18412549838165191439 13675066 3 17704071793903545597 14251751 18 18411135852805061331 14420673 8 18410858720367626811 14528608 73 8430597206972872953 15183329 4 16008742468920361661 15348495 7 17774714346482969667 15537594 2 17894917351419973611 15575132 122 8070036554121711547 17134984 74 16081095887357374696 17492 89 18193557998332480255 1813 80 17749108911264046045 1979834 28 17346608464531804127 20626108 58 18113896074533943284 20645477 70 15068620495997600220 21033648 29 17060336275729594001 21859007 373 17986388898201567097 221357 26 14201397170540765663 23522609 53 17534093846417985573 23559900 14 18130239249497056501 3004659 81 17749111063021042060 312425 54 18060412525765376571 3383291 50 18343302609308754475 338550 245 18187647989740883222 3411729 13 18268429221409981152 3472631 163 10087341340701447602 351380 3 17676486120740588762 46194498 28 13551199891719700054 463206 1 18187081758622371882 474 4 12679469702687280877 497634 4 14418133994442104909 5104073 3 18198913685527877137 5281201 14 13984657040500850286 559249 180 18187925028712202565 5924683 9 17416954196976601983 6823239 73 18058465329696302804 7808743 9 9367047966188819460 7970288 3 18261951835006446610 960060 61 16588029012892990516 9841814 1 18408885170031474328 > 492.79 15.59 2.6 1.78 12.75 0.49 0.06 7.34 5.54 0.94 -0.35 -2.98 0.06 -0.42 > 1060.241 > 272.8 > 2 5 10 $$$$