17014752 -OEChem-05062401353D 56 60 0 1 0 0 0 0 0999 V2000 1.2916 -2.0897 1.4186 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7065 2.0855 1.1692 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2305 1.2386 0.2944 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1266 0.7605 -0.6548 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5650 0.4062 -0.2570 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3876 0.7340 0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3469 0.5507 -1.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8122 -1.3498 0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7458 0.8106 1.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9179 1.0935 -1.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3856 -0.7993 0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3156 1.3525 1.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3320 -0.9784 -1.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2604 1.1696 -0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7281 -0.7198 1.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9938 1.2712 0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2666 1.1359 -0.7368 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1627 0.2219 0.1110 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7698 -1.2445 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4436 -0.3679 0.6311 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9330 1.8282 -0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9014 -0.1499 0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4026 1.9938 -0.5908 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7378 -2.0468 -1.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3148 -3.3729 -0.8069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0398 -3.5336 0.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7201 0.8091 -2.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8054 -2.4392 0.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4010 1.2530 1.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2923 0.6821 -2.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9136 2.1827 -1.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9972 -1.0751 1.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7339 -1.2908 -0.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9519 1.1224 2.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3266 2.4474 1.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3424 -1.3807 -1.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6960 -1.4346 -2.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2929 2.2595 -0.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2870 0.8045 -0.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7454 -1.1179 1.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3770 -0.9895 2.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4527 0.0870 -1.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3422 2.1827 -0.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5289 1.0728 -1.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0204 0.5381 1.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3020 -0.0583 1.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2561 -1.4440 0.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3721 2.4251 -0.9399 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7620 2.2419 0.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1102 -0.5338 -0.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5599 -0.6765 0.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6946 3.0453 -0.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5941 1.6830 -1.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0035 -1.7043 -2.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2167 -4.1683 -1.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7026 -4.4297 1.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 26 1 0 0 0 0 2 16 2 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 4 42 1 0 0 0 0 5 18 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 27 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 8 28 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 19 24 2 0 0 0 0 20 22 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 23 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 25 1 0 0 0 0 24 54 1 0 0 0 0 25 26 2 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 M END > 17014752 > 1 > 1 51 39 17 25 53 13 38 4 79 35 42 92 37 55 89 54 43 69 91 62 20 67 76 93 83 32 64 63 2 22 33 74 6 73 82 78 80 46 94 50 40 70 58 45 44 24 65 72 12 88 71 56 49 19 10 16 28 48 8 15 27 59 66 84 77 5 57 9 18 75 81 68 11 52 41 30 21 47 7 61 3 36 26 95 29 31 23 34 86 14 90 60 87 85 > 21 1 -0.08 16 0.57 17 0.3 18 0.45 19 -0.14 2 -0.57 20 0.27 21 0.27 22 0.28 23 0.28 24 -0.15 25 -0.15 26 -0.11 3 -0.56 4 -0.73 42 0.37 5 -0.81 54 0.15 55 0.15 56 0.15 6 0.06 > 8.4 > 10 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 5 1 19 24 25 26 rings 6 3 5 20 21 22 23 rings 6 6 7 8 10 11 13 rings 6 6 7 9 10 12 14 rings 6 6 8 9 11 12 15 rings 6 7 8 9 13 14 15 rings > 26 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 01039FE000000001 > 55.7073 > 63.293 > 10090160 65 18410292506196459780 10366900 7 17988913471007458497 10675989 125 17612297564404810501 10906281 52 18114762467868606340 11135609 187 18410845544119476197 11135926 11 18410851023479835783 11315181 36 18130785693917668929 11421498 54 17775290413282207536 11488393 25 18127417752764160854 11545043 162 13686290305761090509 11578080 2 17606112879626859837 12236239 1 18272649056462640604 12788726 201 17274266016000714385 13224815 77 18339360769279374631 13533116 47 18129938967554440179 13631057 29 18129091394181717783 14341114 328 18272936011643281224 14787075 74 18272088344213352768 14790565 3 18338237171506748804 14840074 17 18187083979230746428 15788980 27 16515404070839299292 17138139 8 17842246419565591303 17349148 13 18259990370401777072 17980427 23 14562535067735469022 18681886 176 18337667620404949392 20028762 73 18272082799743481070 20197701 30 18335696178802247834 20511986 3 18201142266347718829 21054139 6 18271234014751162983 21421861 104 18194408788002692673 21623969 137 18335431174740300619 21857420 4 12777350018661460213 23557571 272 16081368493063042981 23559900 14 18196647389366305842 34934 24 18343302535691981829 3633792 109 18267580209739061741 4258327 124 17751935855192684524 463206 1 17910384323897832583 474229 33 18410011065774601278 5104073 3 18188219680643141057 5486654 2 18341618161119321916 59755656 215 18341900645661260854 59755656 520 18335697287046469262 9709674 26 18264488373823807055 9971528 1 8286193925528723182 > 517.22 12.97 2.98 1.28 6.16 2.56 0.02 -5.71 -0.15 2.23 0.05 -1.07 0.14 -0.29 > 1105.25 > 290.5 > 2 5 10 $$$$