71760560 -OEChem-04192416303D 65 70 0 1 0 0 0 0 0999 V2000 1.2937 3.6156 -2.0289 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0107 -1.6812 -1.1696 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6327 3.2348 1.4142 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5564 0.3753 1.6365 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8549 -2.5893 -0.0289 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4339 0.0151 -1.2823 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0744 2.5751 -0.2186 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5905 0.4348 -0.4094 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8800 -0.6998 2.2003 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7551 -1.0161 -0.9336 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5481 -1.9705 0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8082 -2.0490 -1.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0707 -4.6832 -0.3147 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7482 -4.0436 -0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4417 -0.8989 -1.8902 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2772 0.3981 -0.5397 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3925 -6.0344 0.2613 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0920 -4.8098 0.7816 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4075 1.4584 -0.6384 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0180 1.4376 -1.0863 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5200 0.8637 -0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3628 2.2441 0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2277 2.2429 -2.3672 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7142 -0.5028 -0.9579 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7671 0.2890 0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3877 3.0652 0.6323 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7999 1.0999 0.7663 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6114 2.4676 0.9386 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6366 0.1978 0.5165 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8059 0.9013 0.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7364 -0.7865 1.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3770 4.6291 1.5685 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3813 2.0543 -0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7606 -1.8347 1.8581 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3238 -2.6318 0.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4992 -1.4943 1.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7579 -1.6429 -1.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4412 -2.7379 -2.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4305 -4.4818 -1.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0106 -4.4121 -0.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3909 -4.3709 0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8820 -1.8804 -2.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1393 -0.4730 -2.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6656 -6.5114 0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9656 -6.7197 -0.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1333 -4.6726 0.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8333 -4.4675 1.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6174 1.8714 -0.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6839 3.5066 -0.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4204 2.0889 -3.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1758 1.9739 -2.8455 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9492 -0.7738 0.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1775 4.1214 0.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7578 0.6471 1.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6064 1.3577 -0.8347 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4321 4.1089 -2.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2951 5.0848 1.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1630 5.1090 0.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5934 4.8158 2.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0855 2.9869 0.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4747 2.0051 -0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0391 2.0905 -1.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7334 -1.4634 1.7846 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8693 -2.6958 1.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9016 -2.1896 2.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 56 1 0 0 0 0 2 24 2 0 0 0 0 3 28 1 0 0 0 0 3 32 1 0 0 0 0 4 9 1 0 0 0 0 4 30 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 20 1 0 0 0 0 6 24 1 0 0 0 0 7 19 1 0 0 0 0 7 22 1 0 0 0 0 7 49 1 0 0 0 0 8 24 1 0 0 0 0 8 29 1 0 0 0 0 8 55 1 0 0 0 0 9 31 2 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 16 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 19 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 20 23 1 0 0 0 0 20 48 1 0 0 0 0 21 22 2 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 25 27 2 0 0 0 0 25 52 1 0 0 0 0 26 28 2 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 33 1 0 0 0 0 31 34 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 M END > 71760560 > 1 > 1 38 46 47 50 15 10 26 28 54 16 34 35 27 53 31 39 32 6 12 14 51 19 29 42 52 49 37 45 17 30 13 44 18 41 2 4 7 40 24 48 22 20 36 9 21 33 5 3 23 8 43 11 25 > 44 1 -0.68 10 0.16 11 0.21 12 0.21 13 -0.19 14 0.37 15 0.3 16 -0.16 17 -0.2 18 -0.2 19 -0.33 2 -0.57 20 0.48 22 -0.15 23 0.28 24 0.69 25 -0.15 26 -0.15 27 -0.15 28 0.08 29 0.06 3 -0.36 30 -0.04 31 0.11 32 0.28 33 0.18 34 0.18 39 0.1 4 -0.02 44 0.1 45 0.1 46 0.1 47 0.1 49 0.27 5 -0.69 52 0.15 53 0.15 54 0.15 55 0.37 56 0.4 6 -0.66 7 0.03 8 -0.49 9 -0.41 > 8.8 > 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 5 cation 1 7 cation 1 7 donor 1 8 donor 1 9 acceptor 4 5 10 11 12 rings 5 4 9 29 30 31 rings 5 7 16 19 21 22 rings 6 21 22 25 26 27 28 rings 6 6 10 15 16 19 20 rings > 34 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0446FAB000000001 > 98.1978 > 71.231 > 10074138 170 18340755005742029307 11136131 41 16684847923281032283 11399510 152 18056175086137098234 11578080 2 17203343211993040718 12422481 6 17827357674615047169 12608794 3 18334007264365085733 12633257 1 18340756071257960832 12788726 201 18048330121294813487 13140716 1 18267868474220011581 13540713 4 17916885568311109054 13540713 5 18043262438074465868 13692114 37 18338246960306734083 13955234 65 17547868356528440971 14068700 675 17973997651005846994 14178342 30 18410576223241512614 14395042 24 18334855078430426763 14565420 104 17983862173135473457 15338160 23 18270955868954374480 15347590 135 17618778502476890944 16728300 4 17170102647681416529 16992752 21 17977958100657768646 17980427 23 18342172254507937805 18393751 57 18267024964651137857 19246450 95 17687158921783417264 21033648 29 18199193896914141121 21120745 212 18266170819861718995 21365058 113 9005896884014710697 23522609 53 17968675903596176324 23559900 14 18057900056392213548 25147074 1 17970076753674937524 255183 451 7924185228601236345 376196 1 17629487389190503975 3882209 13 17912068749931010999 3886686 26 18411416211380269560 5028188 123 18337399340311493100 563151 248 18187923920278773482 6058803 2 18044110156938870557 6371380 46 18054799377609756094 6695519 79 17840339673840954707 79837 15 18339653256832002171 9658208 31 18198921235321111382 9896288 288 18340485664264733442 > 651.32 13.29 6.91 1.82 16.38 7.16 0.16 -5.66 -9.47 -15.6 -1.39 1.63 -0.67 -3.17 > 1417.885 > 359.3 > 2 5 10 $$$$