70313582 -OEChem-04192422413D 80 85 0 1 0 0 0 0 0999 V2000 3.4122 2.9289 1.0821 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8577 1.9501 -0.4364 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5512 -0.2323 -2.2128 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2743 1.0788 -3.3490 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8286 -0.5617 0.3474 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5412 -2.8245 -0.7992 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2138 -2.0148 1.6150 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4922 -2.2698 0.2877 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9992 0.5598 -0.0386 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8252 -2.1692 -0.9588 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3999 1.9414 0.1803 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7594 0.6708 -0.4458 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8092 1.6572 0.7937 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7607 0.8374 -0.1609 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7068 0.9082 -1.0061 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5958 1.5512 0.1219 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7017 -0.0037 -1.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1110 0.5762 -1.5321 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0094 -0.4927 0.6200 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4640 2.6234 1.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7729 0.8585 2.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9495 2.8312 0.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3490 -0.4491 -1.4680 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9915 -0.0519 2.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8968 0.5511 1.2696 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6630 1.8553 -2.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0948 1.5829 -0.4317 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6551 -1.4131 -0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4923 -0.7756 0.7937 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2309 -1.2722 0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1916 -2.3489 -0.7538 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4557 -1.1231 0.7536 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7590 -0.6736 1.4201 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3008 -2.1129 0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9380 0.2641 1.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8087 -0.2219 0.0183 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9484 -2.5278 0.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1866 -1.6875 0.2186 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5474 2.6768 -0.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6671 -0.0516 0.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3314 -0.0312 -2.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7714 -1.0669 -1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0574 1.5223 -2.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7410 -0.0821 -2.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1511 -1.1667 0.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8787 3.5992 1.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4136 2.0433 2.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8783 0.2308 2.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8026 1.5062 3.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5741 3.2490 1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9388 3.6083 -0.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6764 -0.9813 -2.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8826 0.5165 2.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8873 -0.8945 2.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9842 0.3259 1.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5878 1.0290 1.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0348 2.6867 -2.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6450 2.2787 -2.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6509 1.7864 0.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9170 2.5424 -0.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7473 1.0130 -1.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7164 -1.7852 0.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2000 -2.2807 -0.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4992 -1.4879 1.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3426 3.4866 0.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3898 2.3495 0.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8751 -1.0989 -2.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5350 -3.1722 -0.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9145 -1.9914 -1.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2443 1.6673 -4.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8098 -0.4289 1.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2977 -0.3601 2.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5906 1.2831 0.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5573 0.3183 2.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2900 -0.0932 -0.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2442 -3.5556 0.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2977 -2.5980 -0.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9034 -1.7686 1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7339 1.4880 -0.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0543 -3.1020 -0.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 65 1 0 0 0 0 2 16 1 0 0 0 0 2 66 1 0 0 0 0 3 23 1 0 0 0 0 3 67 1 0 0 0 0 4 26 1 0 0 0 0 4 70 1 0 0 0 0 5 29 1 0 0 0 0 5 33 1 0 0 0 0 6 31 1 0 0 0 0 6 34 1 0 0 0 0 7 33 1 0 0 0 0 7 37 1 0 0 0 0 8 34 2 0 0 0 0 9 36 1 0 0 0 0 9 79 1 0 0 0 0 10 38 1 0 0 0 0 10 80 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 11 39 1 0 0 0 0 12 15 1 0 0 0 0 12 17 1 0 0 0 0 12 40 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 27 1 0 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 15 26 1 0 0 0 0 16 22 1 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 24 1 0 0 0 0 19 30 1 0 0 0 0 19 45 1 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 24 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 28 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 29 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 29 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 29 64 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 32 34 1 0 0 0 0 32 71 1 0 0 0 0 33 35 1 0 0 0 0 33 72 1 0 0 0 0 35 36 1 0 0 0 0 35 73 1 0 0 0 0 35 74 1 0 0 0 0 36 38 1 0 0 0 0 36 75 1 0 0 0 0 37 38 1 0 0 0 0 37 76 1 0 0 0 0 37 77 1 0 0 0 0 38 78 1 0 0 0 0 M END > 70313582 > 1 > 1 35 23 11 25 27 26 4 14 28 29 31 10 22 3 33 18 20 9 21 17 8 7 30 19 34 5 32 16 24 6 2 15 13 12 > 31 1 -0.68 10 -0.68 13 0.28 16 0.28 19 0.14 2 -0.68 23 0.28 26 0.28 29 0.28 3 -0.68 30 -0.28 31 0.42 32 -0.14 33 0.56 34 0.71 36 0.28 37 0.28 38 0.28 4 -0.68 5 -0.56 6 -0.43 65 0.4 66 0.4 67 0.4 7 -0.56 70 0.4 71 0.15 79 0.4 8 -0.57 80 0.4 9 -0.68 > 7.8 > 21 1 1 acceptor 1 1 donor 1 10 acceptor 1 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 1 9 donor 5 13 14 19 21 24 rings 5 6 30 31 32 34 rings 6 11 12 13 14 17 18 rings 6 11 12 15 16 20 22 rings 6 15 16 23 25 28 29 rings 6 7 33 35 36 37 38 rings > 38 > 12 > 0 > 0 > 0 > 0 > 1 > 1 > 0430E66E00000001 > 143.0828 > 106.909 > 10 15 16272206401448860834 10319688 67 14476955692678986247 10673678 19 7925918088141685985 11115154 58 16805324366546403213 11135609 12 18412259537294438208 11135609 187 10953457431725556327 11505856 67 14563636684028959751 117089 54 18127704721130754102 11796584 16 17459190836376827507 11828532 37 18262529215675748275 12013929 112 17458896051919309327 12422481 6 17274829056027070421 12522641 33 17604441829403508100 12633257 1 15841543073016544096 12895837 130 10303227150338657722 13533116 47 18411703213916456786 13540713 5 14563633390100720476 13673619 4 18259985955544525460 13690498 29 17822007567530759942 13726171 33 9727372220890533935 13782708 43 18408324375823957967 13811026 1 18410005529055244123 13911987 19 12540704704074985624 14068700 675 18260271832388103764 14202776 33 14924494236044773623 14347424 109 18060136574211502264 14931854 50 13912323456565708234 15131766 46 17627217193695410120 15183329 4 15574708119515573491 15198563 99 16733252483589521333 15320295 40 17846489345380720321 15475509 8 17095522898961303981 17492 54 12685093687657338156 19438510 23 10807931553156733854 20105231 36 17703235010859996134 21033648 29 15195019192863961984 21304304 249 18342740723530834767 21521721 280 8358264756935516485 21987483 16 16914517025794972907 22889206 1 17556569173653481800 23559900 14 17822862012577499153 3004659 81 17822009821802989050 3383291 50 18410853244142283290 4112364 45 14404891523325956586 4340502 62 14261362366251982781 437815 12 18334579048817658411 439807 62 18261396620436487002 474113 269 18272364270488242015 5104073 3 16414618488952291346 54039377 194 18341056238196068062 5718773 13 18412546509080636563 57527293 21 17417803002493930460 6009941 240 18195245504268679888 6081469 158 18335139787226821359 6691757 9 15051437298082071180 70251023 43 17167865253615589196 9555976 147 17060070271927022251 9896288 288 17772197396947895888 9962374 69 18342448283898139502 > 723.33 20.01 3 1.95 9.42 0.05 -0.85 19.26 3.43 -1.92 0.24 0.06 -0.57 0.85 > 1562.214 > 391.2 > 2 5 10 $$$$