53361773 -OEChem-04232422583D 67 71 0 0 0 0 0 0 0999 V2000 -6.7197 -2.7816 1.3416 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5448 1.4879 -2.4577 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3840 2.1375 -0.9791 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3176 3.7926 1.5046 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7265 0.9133 0.8773 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0410 0.6045 -0.9287 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8843 2.6422 -0.4758 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6930 -5.2727 -0.0184 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1113 -0.9630 0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4079 -1.7359 0.6182 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4441 -2.1486 1.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0215 0.3415 1.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7101 0.6992 0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9036 3.6446 -0.8849 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3269 -0.5387 -1.7955 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4882 1.7855 -0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4629 1.7845 1.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1166 1.5697 -1.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5109 2.8309 0.7642 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5055 3.1589 -0.7033 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1237 2.2567 -0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6336 -1.7857 -1.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6286 -0.2751 0.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3624 3.0801 -1.8012 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9576 2.7867 0.5627 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6714 2.6291 -1.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2668 2.3357 0.7308 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1125 1.8987 2.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3803 -2.9148 -0.9912 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2425 -1.8148 -1.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2760 -0.1633 1.9903 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0181 0.9236 2.8159 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3448 -4.1020 -0.4584 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7360 -4.0729 -0.5564 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5982 -2.9729 -0.7951 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7516 -5.3103 0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4597 -6.4510 0.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8613 -0.8713 -0.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1671 -1.2524 1.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8745 -2.1254 -0.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8151 -2.7670 0.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9116 -1.9426 2.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1024 0.2056 2.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8019 1.0371 0.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9549 0.5896 1.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0317 4.5769 -0.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0910 3.8927 -1.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4119 -0.6648 -1.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9829 -0.3319 -2.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9195 -1.1214 0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0242 3.3653 -2.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3114 2.8548 1.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9255 2.7409 3.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3218 2.5705 -2.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5873 2.0874 1.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4626 -2.9220 -1.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6421 -0.9493 -1.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9901 -0.9218 2.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5221 1.0136 3.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3607 -4.9262 -0.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4855 -2.9455 -0.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1048 -6.2846 0.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2289 -5.1428 -0.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1124 -4.5668 0.8136 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8118 -7.2746 0.6549 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1386 -6.2461 1.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0328 -6.8219 -0.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 18 2 0 0 0 0 3 16 2 0 0 0 0 4 19 2 0 0 0 0 5 12 1 0 0 0 0 5 16 1 0 0 0 0 5 45 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 6 18 1 0 0 0 0 7 14 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 33 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 17 1 0 0 0 0 13 23 2 0 0 0 0 14 20 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 22 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 21 1 0 0 0 0 17 19 1 0 0 0 0 17 28 2 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 26 2 0 0 0 0 21 27 1 0 0 0 0 22 29 2 0 0 0 0 22 30 1 0 0 0 0 23 31 1 0 0 0 0 23 50 1 0 0 0 0 24 26 1 0 0 0 0 24 51 1 0 0 0 0 25 27 2 0 0 0 0 25 52 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 28 32 1 0 0 0 0 28 53 1 0 0 0 0 29 34 1 0 0 0 0 29 56 1 0 0 0 0 30 35 2 0 0 0 0 30 57 1 0 0 0 0 31 32 2 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 37 65 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 M END > 53361773 > 1 > 1 28 101 112 114 6 106 84 41 18 57 86 67 85 104 68 117 50 128 45 97 40 125 55 122 115 93 54 34 63 82 64 126 121 120 56 103 75 77 102 26 32 48 70 59 100 131 11 53 60 88 46 111 123 58 36 129 127 74 96 24 69 37 72 119 52 33 13 107 108 98 62 89 105 90 76 99 2 132 61 109 25 30 65 71 38 47 80 95 27 73 17 4 83 118 22 124 49 130 113 35 78 29 42 31 39 81 116 3 14 43 44 20 94 15 23 110 87 8 9 91 79 19 51 21 92 16 12 66 7 5 10 > 49 1 -0.52 10 0.26 11 0.26 12 0.3 13 0.12 14 0.44 15 0.44 16 0.54 17 0.09 18 0.69 19 0.54 2 -0.57 20 -0.14 21 0.09 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.1 34 -0.15 35 -0.15 36 0.37 37 0.37 4 -0.57 45 0.37 5 -0.73 50 0.15 51 0.15 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 -0.48 60 0.15 61 0.15 7 -0.42 8 -0.84 > 9.8 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 8 cation 4 1 9 10 11 rings 6 13 17 23 28 31 32 rings 6 20 21 24 25 26 27 rings 6 22 29 30 33 34 35 rings 6 6 7 13 17 18 19 rings > 37 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 032E3C6D00000001 > 118.2581 > 55.848 > 10439779 11 17691401236616840855 10794284 68 17757554423982433184 11285246 1 17250077730477938435 11443803 9 17897463894198473396 12422481 6 18341327881459628537 12758862 65 17701822085844468246 12977781 61 17974268942303947429 13561361 72 18337392737844140435 1361 2 18266751345201123475 14400156 147 17765736628148434726 14537116 161 8213605263501702907 15320291 9 17259620873396109735 15320467 1 18337122232699739671 15444296 8 16154250733532716607 15510800 12 18408600362518416141 15911013 46 18124597475004352865 17909252 39 17978513035796312826 19315092 285 17700676377263430865 19611394 137 17258762730335653530 20775438 99 17830419858170503709 20775530 9 17691138036524936508 21133410 58 17975123555845843623 23572383 38 18336259042835484229 3044373 233 18267316322152047779 4616759 239 15961436767242052290 463206 1 17115791016549283330 50080093 196 18127399280072917407 50742298 180 17897727802289418947 57676310 18 17837780290024895971 59444896 2 17461724193452740260 6176135 31 18339648948979622779 86090 222 18341339932715673211 > 718.04 13.81 8.15 2.07 26.57 12.92 0.4 2.95 8.25 -2.03 -0.57 -2.19 -1.25 3.97 > 1562.198 > 389.6 > 2 5 10 $$$$