70850437 -OEChem-04172421403D 44 47 0 0 0 0 0 0 0999 V2000 -2.7360 0.8868 0.3301 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3914 1.0377 0.2043 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1433 0.9837 0.5222 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5946 -1.3023 -0.2905 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4173 -1.4125 0.2882 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7050 -0.4761 0.8266 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4468 -1.4507 -0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0132 -0.8001 1.5552 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6424 -1.5805 -1.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2032 -0.9332 0.6045 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9210 -1.9294 -0.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6004 1.6166 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7818 2.9087 -0.4366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6864 1.7934 -0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9618 1.1645 0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6493 3.6546 -0.7434 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6120 3.0937 -0.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3292 -0.1981 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1012 1.8715 0.4117 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6879 -0.2818 0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3129 -2.4447 -0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6676 -2.4968 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5762 -3.7051 -0.5847 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8963 -0.5725 1.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2280 -2.4407 0.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5630 -1.1606 -0.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2330 -0.0300 2.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8916 -1.7458 2.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7850 -0.6421 -1.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4355 -2.3553 -2.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0839 -1.2603 1.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4546 0.0430 0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8308 -2.9375 -0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7668 -1.9506 -1.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6063 1.2179 -0.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7684 3.3423 -0.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7498 4.6701 -1.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4868 3.6819 -0.8339 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2809 2.9238 0.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0963 1.2277 0.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2094 -3.4374 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6368 -4.3967 0.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5177 -3.5038 -0.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9981 -4.1871 -1.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 12 1 0 0 0 0 1 35 1 0 0 0 0 2 12 1 0 0 0 0 2 14 2 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 3 40 1 0 0 0 0 4 18 2 0 0 0 0 4 21 1 0 0 0 0 5 20 2 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 2 0 0 0 0 13 16 1 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 2 0 0 0 0 16 17 2 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 20 1 0 0 0 0 19 39 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 M END > 70850437 > 0.8 > 1 61 34 12 39 26 60 54 37 35 30 6 21 52 44 45 8 5 20 36 25 42 33 43 28 10 58 29 19 16 48 56 4 59 38 49 32 46 62 9 15 55 40 50 23 57 13 27 31 3 17 47 53 51 14 11 18 22 7 24 2 41 > 25 1 -0.87 12 0.41 13 -0.15 14 0.36 15 -0.05 16 -0.15 17 -0.15 18 0.26 19 -0.3 2 -0.62 20 0.11 21 0.17 22 0.16 23 0.14 3 0.03 35 0.4 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.27 41 0.15 5 -0.57 6 0.37 > 4.2 > 10 1 1 cation 1 1 donor 1 2 acceptor 1 3 donor 1 4 acceptor 3 3 5 20 cation 5 3 15 18 19 20 rings 6 2 12 13 14 16 17 rings 6 4 5 18 20 21 22 rings 6 6 7 8 9 10 11 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 19 > 0439178500000001 > 51.3955 > 50.88 > 10616163 171 18266741286054991022 10688039 33 18186518804568609709 10906281 52 18042984235594049240 11552529 35 18059293167209659737 11578080 2 17702357655407900793 12363563 72 18259992582304432609 12403259 327 16702304585389287731 12422481 6 18052568507635545097 12553582 1 18336558208302107781 12596602 18 16988285386230275243 13004483 165 18339632374415646031 13140716 1 18195529194752040312 13544653 18 18334577966475505869 13690498 29 18194699072490538814 138480 1 14807128700729709045 14223421 5 18339641114605625628 14251757 17 18044348605692079261 14251757 5 16828142265022725902 1454969 45 18337107999088222484 14790565 3 17832712648562023084 14863182 85 18335993076848152740 152267 14 17835230147700287127 15352361 1 18408886235087742635 16719943 64 15960339441151119079 17138139 8 16620662793368788055 17357779 13 18260255365725954445 17818456 19 17916043299728807633 19141452 34 18268434538431359001 19591789 44 18412544310906414644 19930381 70 18409448090099485643 20028762 73 18059571429809887246 20511986 3 17703497909421837285 20645477 70 18044090392063323969 20775530 9 18339082592415431042 21478907 32 18409164381771156669 21673915 165 18343581884243370434 22113638 7 18124027090204131359 221490 88 18267305327310036962 2255824 54 18048886491600865421 23559900 14 18265886974226818224 2871803 45 18334572447252542082 3421961 26 18337675333817962465 3459 83 18342164546096065485 350125 39 18412824690597925448 46194498 28 17606104324774458885 463206 1 18339079418756729163 5104073 3 18268985398204446776 5309563 4 18336551598664509099 59025328 239 17839706539410562061 6443956 14 18335701676086262237 7064713 232 17632582643229890675 9709674 26 18051689941250383420 > 448.42 9.33 4.41 0.95 4.99 1.01 -0.07 -6.5 -1.53 -1.51 1.37 0.86 -0.14 0.2 > 982.671 > 238.6 > 2 5 10 $$$$