69923262 -OEChem-05062415053D 66 69 0 0 0 0 0 0 0999 V2000 3.9221 2.3654 -0.5547 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2909 -2.0290 0.4745 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2236 0.9808 0.6086 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4028 0.6322 -0.3781 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6387 -0.8870 0.4192 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6310 0.1772 -0.0861 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8439 1.7364 -0.2605 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0498 0.1655 0.8527 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2196 1.4218 -0.6339 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5331 -0.4278 -0.4602 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0184 0.9929 1.5708 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1514 0.6027 -1.3629 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6783 2.0318 0.6609 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4844 0.4568 0.3978 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6906 1.1749 -0.3574 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5128 1.3506 0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7811 0.8297 -0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8707 -1.3896 0.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9850 -0.5568 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0348 0.3132 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0740 -2.7669 0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2567 -1.1157 -0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1679 2.1597 -1.6057 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6201 2.2414 0.8515 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3383 -3.3227 0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4313 -2.4965 -0.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8375 -0.7926 0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6148 1.5695 -0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2204 -0.6423 0.4032 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9977 1.7201 -0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8005 0.6141 0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7129 -3.0557 -0.4206 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5879 -4.0543 -0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3213 -0.6557 1.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5201 2.2449 -1.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3379 -0.9134 -1.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1886 -1.2196 -0.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7925 0.3168 1.9558 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4146 1.5004 2.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6113 1.2864 -1.7569 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5900 0.0906 -2.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4830 2.5312 1.2144 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0516 2.8114 0.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0724 1.9353 0.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2912 -0.3461 -0.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3422 2.4232 0.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2743 -0.7652 0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2337 -3.4356 0.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1326 -0.4979 -0.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2702 2.4999 -2.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6104 1.3357 -2.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8809 2.9910 -1.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8637 1.4426 1.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0577 3.0148 1.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5671 2.6800 0.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4653 -4.4013 0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4154 -2.9250 -0.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0663 2.4743 -0.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8585 -1.4923 0.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4507 2.6979 -0.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8770 0.7317 0.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9763 -2.6393 -1.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5926 -3.5551 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3042 -4.4845 0.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6959 -3.5639 -0.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8818 -4.8636 -1.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 27 1 0 0 0 0 2 32 1 0 0 0 0 3 8 1 0 0 0 0 3 14 1 0 0 0 0 3 44 1 0 0 0 0 4 9 1 0 0 0 0 4 15 1 0 0 0 0 4 45 1 0 0 0 0 5 14 2 0 0 0 0 5 18 1 0 0 0 0 6 15 1 0 0 0 0 6 20 1 0 0 0 0 6 47 1 0 0 0 0 7 17 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 34 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 46 1 0 0 0 0 17 19 1 0 0 0 0 18 19 1 0 0 0 0 18 21 2 0 0 0 0 19 22 2 0 0 0 0 20 27 1 0 0 0 0 20 28 2 0 0 0 0 21 25 1 0 0 0 0 21 48 1 0 0 0 0 22 26 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 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 24 55 1 0 0 0 0 25 26 2 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 27 29 2 0 0 0 0 28 30 1 0 0 0 0 28 58 1 0 0 0 0 29 31 1 0 0 0 0 29 59 1 0 0 0 0 30 31 2 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 32 33 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 M END > 69923262 > 1 > 1 60 90 55 39 129 121 140 34 30 105 94 109 77 116 139 71 136 24 32 114 68 79 70 87 137 93 50 99 112 11 85 82 111 47 97 27 73 123 131 23 64 46 101 102 74 108 41 86 52 120 134 88 95 28 45 122 25 66 69 118 37 43 83 10 92 91 53 44 96 67 56 125 19 124 9 117 119 42 127 65 78 103 107 58 38 59 98 135 84 16 63 29 132 26 80 72 8 133 113 33 89 115 12 138 35 20 81 51 14 31 54 13 3 76 126 100 36 75 40 104 130 18 57 48 106 49 5 7 17 62 128 21 6 4 2 15 110 61 22 > 39 1 -0.57 14 0.41 15 0.69 16 -0.15 17 0.1 18 0.31 2 -0.36 20 0.12 21 -0.15 22 -0.15 23 0.37 24 0.37 25 -0.15 26 -0.15 27 0.08 28 -0.15 29 -0.15 3 -0.87 30 -0.15 31 -0.15 32 0.28 4 -0.73 44 0.4 45 0.37 46 0.15 47 0.37 48 0.15 49 0.15 5 -0.62 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.55 60 0.15 61 0.15 7 -0.84 8 0.37 9 0.3 > 10.2 > 11 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 6 donor 1 7 cation 3 3 5 14 cation 6 18 19 21 22 25 26 rings 6 20 27 28 29 30 31 rings 6 5 14 16 17 18 19 rings 6 8 9 10 11 12 13 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 042AF1BE00000001 > 122.3002 > 55.905 > 10299344 5 18260547848745996900 10580692 12 18408603681799882092 10670039 82 18186794812743172101 11103572 155 18410571764696395478 11103572 95 18341051800655789150 11181472 205 18335995168746133196 11315181 36 18201442489125773721 11331351 85 18040438754522650620 11456790 92 10375874048824049550 11719270 70 18060139825770725142 12013929 94 18267589177340501698 12082328 90 18410853278886259925 13533116 47 18272088263315648178 1361 4 18411700976471110562 13811026 1 18413389834477794902 13885169 127 18335419075796529813 15152005 290 18263641768169530357 15183329 4 16877935066176849152 15198563 99 15864338126250038766 15352257 5 18334857221096789654 15419008 91 18269254881053094640 1577012 14 17748817510575411033 1768 124 18412263935452323022 19301679 30 18270681953636952572 19841028 212 18338234857047209042 21130935 74 18342460309917286186 23559900 14 18342734127183683497 23576562 1 13335310865405608771 249057 25 18335998539757461668 3711267 37 12324240546889981766 4073 2 17968383454497736018 4339292 15 17774715489930993687 44389302 135 18337663111422947586 6009941 240 18410856560130523501 6441014 3 17259909517001051670 6691757 9 15841549712687610399 9831232 110 18408606938102764638 99344 41 18410011031367825458 > 642.48 30.93 3.59 0.97 19.71 3.6 0.06 6.08 0.86 -0.72 0.43 -0.61 -0.35 0.55 > 1370.125 > 354.3 > 2 5 10 $$$$