40903 -OEChem-04262420513D 51 55 0 1 0 0 0 0 0999 V2000 7.0793 -0.3981 -1.8707 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1806 2.6070 1.5307 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6777 4.2159 -1.1730 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4352 -0.1080 1.0963 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4675 0.2908 -1.1546 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9465 2.6578 -1.4084 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3466 -1.6872 -0.3099 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2391 -3.8215 -0.5074 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3732 1.2687 0.4417 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5874 0.6212 -0.2200 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7167 0.0401 -0.8998 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7320 -2.2119 -1.6171 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5326 -2.6122 0.8101 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1344 -2.8185 -1.5778 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9381 -3.2149 0.7981 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7962 1.1582 1.2952 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6689 2.2601 0.7838 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7281 -0.4394 -0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1150 2.9069 -0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2040 2.2823 -0.5152 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5711 -4.4251 -0.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5273 0.4402 0.6096 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9738 3.6550 0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0717 4.7967 -0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5011 -0.5070 1.6152 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6225 -1.3034 1.7705 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6765 -0.1454 -0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7267 -1.1318 0.9237 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8795 -1.9201 1.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9497 -1.7221 0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8179 -0.7344 -0.7575 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9907 -2.9723 -1.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6886 -1.4229 -2.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3537 -2.1166 1.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7762 -3.3994 0.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8746 -2.0205 -1.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3377 -3.2835 -2.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9951 -3.9745 1.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6722 -2.4340 1.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5274 1.3009 2.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6353 -5.2026 0.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7778 -4.9144 -1.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3598 -3.6876 -0.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8809 4.0681 0.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2927 3.0382 -0.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6480 5.4930 -0.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6934 5.3670 0.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6732 -0.6599 2.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6354 -2.0571 2.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9459 -2.6906 1.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8463 -2.3251 0.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 17 1 0 0 0 0 2 23 1 0 0 0 0 3 19 1 0 0 0 0 3 24 1 0 0 0 0 4 16 1 0 0 0 0 4 18 1 0 0 0 0 5 18 2 0 0 0 0 6 20 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 21 1 0 0 0 0 9 16 1 0 0 0 0 9 20 1 0 0 0 0 9 22 1 0 0 0 0 10 22 2 0 0 0 0 10 27 1 0 0 0 0 11 27 1 0 0 0 0 11 31 2 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 2 0 0 0 0 25 48 1 0 0 0 0 26 28 1 0 0 0 0 26 49 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 50 1 0 0 0 0 30 31 1 0 0 0 0 30 51 1 0 0 0 0 M END > 40903 > 0.8 > 1 17 40 30 15 27 42 18 41 47 14 19 21 45 33 2 46 22 12 49 20 23 44 11 9 4 34 16 48 39 35 37 8 25 28 13 51 43 29 7 24 50 32 26 38 5 36 31 6 3 10 > 34 1 -0.18 10 -0.62 11 -0.62 12 0.3 13 0.3 14 0.27 15 0.27 16 0.72 17 -0.04 18 0.78 19 0.12 2 -0.33 20 0.62 21 0.27 22 0.43 23 0.23 24 0.23 25 -0.15 26 -0.15 27 0.62 29 -0.15 3 -0.33 30 -0.15 31 0.49 4 -0.43 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 6 -0.57 7 -0.66 8 -0.81 9 -0.48 > 6.4 > 9 1 11 acceptor 1 5 acceptor 1 6 acceptor 1 8 cation 5 9 16 17 19 20 rings 6 10 22 25 26 27 28 rings 6 11 27 28 29 30 31 rings 6 2 3 17 19 23 24 rings 6 7 8 12 13 14 15 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 00009FC700000001 > 82.9947 > 45.751 > 102385 1 18341887554095508465 10622 236 18188192218575855778 10815517 723 18343022173665831801 10906281 52 17612320645596657833 11115154 58 18263637541430262391 11297010 23 16674138069308396916 11445158 3 15794306992107956438 11578080 2 18059843004470126280 11720765 8 18052246591088525333 11991303 11 18265895748786410501 12553582 1 18334852874273505475 12597179 24 17771904930975600045 12616971 3 17604996914992092338 12633046 712 17417820487658772330 12633257 1 14979681069109613150 12788726 201 18336253558056570507 13009979 54 18057898020472395355 131258 43 18053119594324518916 13135754 10 18272649034697491487 13533116 47 17689713482743701947 13540713 4 17917131871879513680 13631057 29 18410576219389305778 13690498 29 18272375295473787174 13757389 114 18267033760206304157 13911987 19 18049717413128003829 13955234 65 17473261458776952563 14068700 686 18341604954532684826 14556957 393 18115606953307634916 14790565 3 17903359204320199728 14866123 147 18340199683919550867 15131766 46 15215880304872522350 15250474 111 18189327984191070386 15484559 13 14428504308615692044 15927050 60 18123186797412664331 1813 80 18127698329664964311 19958102 18 18124585384396705598 20101258 96 18336277832858455657 21120745 212 18409736183129961717 21703447 108 18198050572900043776 21716022 299 17902242431038961685 22033318 11 17909584919189210731 255183 451 18053382382131341431 3388396 114 17827663627169879228 3610482 184 17896906295541576582 4058900 60 17550955788820796665 44062 13 18270121206527136710 4461854 278 18267881484858022161 46194498 28 17171505903807721839 504843 32 18192150387568526117 59025328 239 17052691560739719079 5912855 24 18409167671668606898 59755656 520 17914048690487390457 613672 6 18122603205503449459 633830 44 17242185552705418138 6669772 16 17695624057035936959 70251023 43 18266459991087144394 7970288 3 18269271429694117142 9658208 31 18126829522047192520 > 605.02 12.72 6.23 1.64 20.98 0.61 -0.07 -9.82 -3.74 -15.16 -1.48 0.51 -0.21 -2.1 > 1291.515 > 337.2 > 2 5 10 $$$$