44201890 -OEChem-05052418153D 82 85 0 1 0 0 0 0 0999 V2000 -10.3533 -0.5289 -0.4126 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1062 0.4295 -0.2823 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0080 -0.1524 -2.3688 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3200 -2.6925 0.0853 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0735 -0.8342 -1.9517 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2926 1.9731 3.2581 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3129 0.8111 -0.2790 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5572 -0.9951 1.0690 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0891 -1.1828 -0.4873 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2337 1.8895 -0.6451 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2948 -2.0648 0.4935 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2879 -0.5325 0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1353 -1.6136 0.3367 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2115 -0.1239 -1.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5765 2.9081 -1.5701 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5391 1.3476 -1.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8700 -2.2052 0.9851 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0268 -0.9345 1.3745 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7201 -2.9285 -0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4214 -1.5148 0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0435 -2.9978 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7887 -0.6396 -0.7764 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3517 3.8209 -0.8177 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4490 -0.8263 0.8975 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7293 -1.8101 1.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6544 0.4038 1.4791 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 5.0112 -0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6948 3.4772 -0.6648 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7419 -1.7592 0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1449 0.6067 2.8944 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8614 0.2994 0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3555 -1.8514 1.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7315 5.8578 0.4249 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5563 4.3237 0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1803 0.4001 -0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6744 -1.7507 0.7254 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0745 5.5141 0.5779 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6844 -2.6854 -0.7852 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7403 -0.7853 0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0868 -0.6250 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6254 -2.6379 -1.8138 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6812 -0.7375 -0.7598 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6238 -1.6639 -1.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4592 -1.8160 -1.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4893 2.3635 0.3124 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9712 -2.7434 1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1705 -1.4477 1.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6665 0.2605 -0.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9789 -0.0864 1.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6897 -2.4408 -0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0657 0.7480 0.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3457 3.5290 -2.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0377 2.4305 -2.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2582 2.1606 -1.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3619 0.8600 -2.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2865 -1.4051 1.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1680 -2.8879 1.7907 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0244 -1.5119 2.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6546 0.0595 1.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3104 -3.6044 -0.9542 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5953 -3.7266 -0.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4079 -2.8488 1.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1710 -1.4945 2.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1091 1.0603 0.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6919 0.7446 1.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1747 5.2894 -0.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0850 2.5575 -1.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0911 0.3336 2.9953 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7178 0.0017 3.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1670 1.1071 -0.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0460 -2.7348 1.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 6.7843 0.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6022 4.0559 0.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5019 1.2766 -0.8127 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3804 -2.5489 0.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7453 6.1730 1.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9140 -3.4512 -0.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8101 -0.0653 1.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5812 -3.3595 -2.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4607 0.0187 -0.7483 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9632 2.0634 4.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3570 -1.6274 -2.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 1 40 1 0 0 0 0 2 16 1 0 0 0 0 2 22 1 0 0 0 0 3 14 2 0 0 0 0 4 20 2 0 0 0 0 5 22 2 0 0 0 0 6 30 1 0 0 0 0 6 81 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 7 51 1 0 0 0 0 8 20 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 44 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 45 1 0 0 0 0 11 19 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 12 20 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 22 1 0 0 0 0 13 50 1 0 0 0 0 15 23 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 17 21 1 0 0 0 0 17 56 1 0 0 0 0 17 57 1 0 0 0 0 18 24 1 0 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 19 21 2 0 0 0 0 19 60 1 0 0 0 0 21 61 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 31 2 0 0 0 0 24 32 1 0 0 0 0 25 29 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 30 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 33 1 0 0 0 0 27 66 1 0 0 0 0 28 34 2 0 0 0 0 28 67 1 0 0 0 0 29 38 2 0 0 0 0 29 39 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 31 35 1 0 0 0 0 31 70 1 0 0 0 0 32 36 2 0 0 0 0 32 71 1 0 0 0 0 33 37 2 0 0 0 0 33 72 1 0 0 0 0 34 37 1 0 0 0 0 34 73 1 0 0 0 0 35 40 2 0 0 0 0 35 74 1 0 0 0 0 36 40 1 0 0 0 0 36 75 1 0 0 0 0 37 76 1 0 0 0 0 38 41 1 0 0 0 0 38 77 1 0 0 0 0 39 42 2 0 0 0 0 39 78 1 0 0 0 0 41 43 2 0 0 0 0 41 79 1 0 0 0 0 42 43 1 0 0 0 0 42 80 1 0 0 0 0 43 82 1 0 0 0 0 M END > 44201890 > 1.4 > 2 59 36 21 169 12 118 41 74 138 17 127 19 186 31 104 93 171 23 42 130 125 146 79 75 70 77 91 155 147 37 27 178 152 51 57 137 167 7 96 142 83 148 174 114 108 45 6 159 154 73 160 29 131 82 14 30 3 180 55 158 121 149 185 129 164 46 34 133 81 40 107 98 58 26 20 10 53 157 90 25 43 161 84 119 124 63 56 176 9 120 111 151 61 110 39 33 135 99 87 11 89 65 24 187 66 112 179 145 140 97 123 172 144 165 109 32 122 141 173 76 105 163 153 4 183 49 80 100 35 86 5 170 175 47 78 166 71 60 136 16 150 38 143 67 8 94 132 88 18 128 50 156 95 72 13 22 68 15 116 177 92 115 62 48 181 126 134 69 139 117 113 28 64 54 102 44 168 106 101 184 52 1 162 182 103 85 > 61 1 -0.19 10 0.3 11 0.14 12 0.06 13 0.06 14 0.57 15 0.14 16 0.28 17 0.14 18 0.14 19 -0.29 2 -0.43 20 0.57 21 -0.29 22 0.66 23 -0.14 24 -0.14 25 0.44 26 0.3 27 -0.15 28 -0.15 29 -0.14 3 -0.57 30 0.28 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 0.19 41 -0.15 42 -0.15 43 -0.15 5 -0.57 51 0.37 6 -0.68 60 0.15 61 0.15 66 0.15 67 0.15 7 -0.73 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.66 80 0.15 81 0.4 82 0.15 9 0.06 > 12.6 > 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 donor 6 23 27 28 33 34 37 rings 6 24 31 32 35 36 40 rings 6 29 38 39 41 42 43 rings > 43 > 3 > 0 > 1 > 0 > 0 > 1 > 6 > 02A277A200000002 > 99.507 > 45.673 > 10050765 1 18121220050731801347 11456790 92 18114759166130513209 14040222 275 18413392051319132710 14117953 113 18410013230253846687 14937079 2 18336547204959872717 15131766 46 16269647941265433290 15198563 99 18266189344403852308 15419008 47 18272652316848811426 15840311 113 17775278404632769017 20105231 36 18202286862574872782 21796203 349 18117871903942018985 > 838.34 25.95 6.16 1.83 19.81 13.27 -0.69 -24.72 0.43 -5.48 -0.04 -2.58 0.17 3.18 > 1765.37 > 468.7 > 2 5 10 $$$$