5307352 -OEChem-05072411573D 61 65 0 1 0 0 0 0 0999 V2000 2.8466 -1.3866 -1.8118 S 0 0 1 0 0 0 0 0 0 0 0 0 4.7032 5.3854 -1.2161 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9548 0.3947 1.2493 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2177 -0.4703 1.8669 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6386 -2.1286 -3.0981 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2858 0.1855 -0.2793 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6374 0.4641 -0.9656 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1426 0.0219 0.9144 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3958 0.9592 0.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2337 -0.9173 -0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8968 0.9962 1.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4470 -0.2390 0.4965 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9286 -0.2792 -0.5251 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9901 0.9042 -0.7104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0380 -0.3062 0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6949 0.2348 0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3663 -0.1821 -0.3764 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1992 -0.9768 -1.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2590 0.1019 0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0780 1.3041 1.6196 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2388 -0.8141 1.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2093 -2.2356 0.7961 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0742 -2.6306 -0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1988 -0.8639 -1.5733 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0769 -1.2518 -1.9754 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7813 2.3977 0.8607 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3996 -3.1940 1.8003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1240 -3.9929 -0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4383 -4.5482 1.4737 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1301 2.6301 1.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0704 3.1576 -0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3016 -4.9469 0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7815 3.6430 0.3858 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7219 4.1704 -0.7616 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0773 4.4132 -0.5398 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8940 0.4630 1.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0065 1.9776 0.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4802 -1.3893 -1.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8525 -1.6878 0.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1287 0.9882 2.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3415 1.8996 0.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1614 0.0642 -0.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9680 -0.9051 1.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5697 -0.9206 0.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9093 -0.8913 -1.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9603 1.5511 0.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2972 1.5132 -1.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3717 0.3776 -1.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4485 0.5832 1.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.6351 1.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5670 1.1852 2.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1779 -1.7667 -2.9274 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0318 -1.1325 -2.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5161 -2.8979 2.8398 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0240 -4.3344 -1.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6915 2.0520 1.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 2.9791 -0.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5806 -5.2913 2.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3359 -6.0021 -0.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8361 3.8345 0.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1739 4.7702 -1.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 18 1 0 0 0 0 1 23 1 0 0 0 0 2 35 1 0 0 0 0 3 16 2 0 0 0 0 4 21 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 7 48 1 0 0 0 0 8 15 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 11 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 12 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 12 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 17 24 1 0 0 0 0 18 25 1 0 0 0 0 19 49 1 0 0 0 0 20 26 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 27 2 0 0 0 0 23 28 2 0 0 0 0 24 25 2 0 0 0 0 24 53 1 0 0 0 0 25 52 1 0 0 0 0 26 30 2 0 0 0 0 26 31 1 0 0 0 0 27 29 1 0 0 0 0 27 54 1 0 0 0 0 28 32 1 0 0 0 0 28 55 1 0 0 0 0 29 32 2 0 0 0 0 29 58 1 0 0 0 0 30 33 1 0 0 0 0 30 56 1 0 0 0 0 31 34 2 0 0 0 0 31 57 1 0 0 0 0 32 59 1 0 0 0 0 33 35 2 0 0 0 0 33 60 1 0 0 0 0 34 35 1 0 0 0 0 34 61 1 0 0 0 0 M END > 5307352 > 1 > 1 79 38 5 34 71 112 55 108 118 81 21 73 54 123 92 17 99 76 12 72 46 128 49 41 43 65 56 88 37 62 29 126 22 100 113 67 39 124 103 16 93 111 52 19 110 48 97 30 66 107 120 58 114 6 18 53 10 57 95 127 25 31 80 109 40 70 96 51 28 122 121 33 125 68 14 47 4 86 82 87 83 24 50 105 84 117 69 104 45 3 106 116 60 91 77 32 89 94 98 85 64 20 7 26 119 90 15 2 115 44 59 27 8 63 13 102 11 23 78 75 101 35 61 36 9 74 42 > 45 1 0.37 10 0.27 13 0.27 14 0.3 15 0.12 16 0.54 17 0.09 18 0.06 19 -0.15 2 -0.19 20 0.44 21 0.54 22 0.09 23 0.06 24 -0.15 25 -0.15 26 -0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.19 4 -0.57 48 0.37 49 0.15 5 -0.5 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.81 60 0.15 61 0.15 7 -0.73 8 -0.48 9 0.27 > 8.2 > 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 donor 5 6 9 10 11 12 rings 6 15 17 18 19 24 25 rings 6 22 23 27 28 29 32 rings 6 26 30 31 33 34 35 rings 7 1 8 15 18 21 22 23 rings > 35 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0050FBD800000001 > 111.5739 > 50.768 > 10554248 39 18059563660793784445 10721379 63 18341339928758614668 11411753 29 18188207590611357277 11505856 67 16965213457545449556 11607047 403 18261394493905741989 11621639 336 18272658930577767161 11763715 3 17832719967423223894 12522641 24 18334294220015003539 13533116 47 18334295332248126091 13540713 5 17773575269907009975 13751561 76 18040724688292072713 13782708 43 18261956242244025399 14150023 79 18336549420904781804 15392192 104 18188773989359726297 15439362 3 18267303326209367716 15475509 35 18189892011738437651 15484559 13 18269846462012235676 20505436 4 17987231308205708676 20578428 11 18410581711850390559 21049683 271 18336548210362067422 21716022 299 14906528228852746452 21792964 463 18270136681548402721 21814621 53 18040719126863299337 22033318 11 17914632570502099001 23081809 10 17703501161160596917 255183 451 18127980711059148670 27425 322 18050291663419592372 3044373 193 18410572877862330817 3411729 13 18339926021045246493 397830 11 18040711507448741525 4058900 60 18193265528070433862 4073 2 18337674247782132227 4144715 1 18259987059789295473 5385378 56 18412823620481642901 57816373 69 18266742368519755091 58260988 587 18334580182657564088 > 684.31 19.26 6.32 1.87 74.97 2.27 0.55 3.83 -5.38 -18.45 0.26 -1.72 -0.98 -1.4 > 1480.325 > 378 > 2 5 10 $$$$