60159894 -OEChem-03282420193D 61 66 0 0 0 0 0 0 0999 V2000 4.3965 1.1283 0.6969 S 0 0 0 0 0 0 0 0 0 0 0 0 8.6115 -1.4549 0.1672 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3166 2.7541 -0.0315 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0694 -0.3484 -0.9239 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9723 1.2589 -0.6736 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3600 0.0481 0.2186 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5831 -2.0382 -1.6166 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9112 -2.0294 -0.9631 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0605 1.3248 -1.8134 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5968 0.7504 -1.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1849 -0.2129 0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6155 1.5449 -1.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9503 -1.1326 -0.3894 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7431 0.6183 -1.9818 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6522 1.6811 -0.5394 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4118 0.0046 -1.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0676 2.1012 -0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2824 -0.7946 -0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9452 1.3393 0.7905 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3557 -0.9014 -0.9305 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5133 -0.5518 0.7372 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4024 -0.2986 -0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6659 -0.8807 -0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7712 -0.2900 0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3880 -1.4258 1.8171 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6380 -0.1380 0.4862 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0694 0.9945 1.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8350 -2.5288 -1.5915 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9036 -0.9021 0.7311 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5205 -2.0380 2.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0166 -0.3820 0.7092 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7783 -1.7762 1.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8312 1.8762 1.8668 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9310 0.6020 -0.9146 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7753 0.4900 1.4944 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1862 1.6076 2.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9391 0.2040 -1.9329 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0372 -0.8213 0.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1398 0.3555 0.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9975 2.1879 -0.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3342 2.2107 -2.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5918 -1.8308 -1.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2800 -1.7279 0.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6182 1.2300 -2.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4513 0.0784 -2.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9891 0.2730 -2.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5987 -0.6414 -1.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6877 3.0156 0.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6523 2.3973 -1.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6999 -1.6596 -0.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6680 -1.1712 0.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3916 1.1574 1.7203 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8168 1.9569 1.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4171 -1.6375 2.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9950 -3.4441 -2.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8918 -0.7092 0.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4232 -2.7174 3.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3780 2.7540 2.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6601 -2.2527 2.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8306 0.2896 1.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7828 2.2811 2.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 27 1 0 0 0 0 2 31 1 0 0 0 0 3 15 2 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 20 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 21 1 0 0 0 0 7 20 2 0 0 0 0 7 28 1 0 0 0 0 8 23 1 0 0 0 0 8 28 2 0 0 0 0 9 34 3 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 37 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 14 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 16 18 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 19 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 22 1 0 0 0 0 21 24 1 0 0 0 0 21 25 2 0 0 0 0 22 23 2 0 0 0 0 23 26 1 0 0 0 0 24 29 2 0 0 0 0 24 34 1 0 0 0 0 25 30 1 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 31 2 0 0 0 0 27 33 2 0 0 0 0 28 55 1 0 0 0 0 29 32 1 0 0 0 0 29 56 1 0 0 0 0 30 32 2 0 0 0 0 30 57 1 0 0 0 0 31 35 1 0 0 0 0 32 59 1 0 0 0 0 33 36 1 0 0 0 0 33 58 1 0 0 0 0 35 36 2 0 0 0 0 35 60 1 0 0 0 0 36 61 1 0 0 0 0 M END > 60159894 > 1.2 > 1 20 87 26 63 50 76 42 71 54 68 3 27 83 64 79 10 69 75 17 60 70 62 49 38 19 2 29 34 58 55 66 88 84 8 44 51 80 82 74 21 4 39 81 9 85 53 14 36 89 65 7 35 31 5 46 16 25 77 37 22 45 78 13 86 12 30 52 18 90 56 61 24 67 47 6 41 72 15 43 40 33 48 23 57 73 59 32 11 28 > 41 1 -0.08 10 0.06 13 0.37 14 0.37 15 0.57 16 0.3 17 0.3 18 0.37 19 0.37 2 -0.19 20 0.41 21 0.1 22 0.04 23 0.26 24 0.07 25 -0.15 27 0.04 28 0.47 29 -0.15 3 -0.57 30 -0.15 31 0.19 32 -0.15 33 -0.15 34 0.48 35 -0.15 36 -0.15 4 -0.84 5 -0.66 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.84 60 0.15 61 0.15 7 -0.62 8 -0.57 9 -0.56 > 6.4 > 11 1 3 acceptor 1 6 cation 1 9 acceptor 3 4 7 20 cation 3 7 8 28 cation 5 1 22 23 26 27 rings 6 21 24 25 29 30 32 rings 6 26 27 31 33 35 36 rings 6 4 10 11 12 13 14 rings 6 5 6 16 17 18 19 rings 6 7 8 20 22 23 28 rings > 36 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0395F79600000001 > 119.4353 > 56.082 > 10 15 18272087205725057996 10391435 84 18408322194682308387 10533779 47 18201443541630540666 10670039 82 10665216052363732023 11103572 95 17677602069556548275 11411753 29 17130729175288803244 11411753 3 18196374715088854436 11456790 92 18059568054581874890 11534866 41 18114458973776738122 11607047 74 17023479655100001540 11828532 37 17750243654281470688 12013929 112 11743854572540631216 12089408 11 16008749099943678158 12120059 9 18260256444169537991 12717326 120 17532102755017800963 13008946 62 17273701069257148484 13383668 362 18195530517876066033 13692114 37 17676207992156033874 13811026 1 18407761434708300147 14068700 675 16660368086882955981 14117953 113 13117997765685828288 14251764 18 15985100812933841501 14664723 55 11167945779116091187 14849402 71 16917064499250981929 15064981 113 13551457207990498867 15198563 99 8862677814357889802 15347590 135 18273216395587510114 15419008 91 18114449133436833789 15461852 350 17095242505709593069 15510794 2 18408602557241305911 18603816 31 16950845920869096643 19303781 99 17677337263902242755 19315958 150 17918278649121644142 20105231 36 17703517602137560574 2026 5 15502642780981588608 21095123 293 14908186351920726227 21130935 74 18267591208190399106 21792934 111 18410856555951990717 22002106 203 18265054829294403995 22149856 69 18270979958914261017 23576562 1 9294704448332192435 24771293 8 15410900665312144257 2747138 104 18409736148738366833 3092352 35 15554445202030300684 3178227 256 17846495963746176904 335507 130 18273494581073101612 3383291 50 18187092784436599027 3418910 222 18410584980928391844 3711267 37 15339119039406164920 397830 11 18272652324753242476 4408954 87 18413388756769136302 44802255 64 10375875165611134633 474113 269 15285629976854111568 504579 68 8502658099186845143 5104073 3 18271244894325115120 5719381 82 17386011702499076155 5911458 16 15267066973080752410 59682541 35 18411698802900732128 59682541 52 12035448346350596302 6201320 215 14996547445190020487 6201320 82 12318642904099303779 9663363 56 18409445891750677285 9689198 14 11384115237241295737 9953998 17 18060137674197792095 9962374 69 18338517568725938063 > 701.68 33.13 2.29 1.96 11.53 0.03 0.36 7.43 17.74 -0.01 -0.07 -0.13 0.23 5.93 > 1535.386 > 382.5 > 2 5 10 $$$$