51051582 -OEChem-04252402183D 57 59 0 0 0 0 0 0 0999 V2000 1.6804 0.5568 -2.5152 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9759 2.2597 1.6117 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9043 -3.3227 -0.0066 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9911 2.0683 -0.5598 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0864 -0.7071 -1.1799 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2822 1.4172 -0.4479 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4514 0.5588 1.1155 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8165 -0.8554 0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1525 -1.7756 -2.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7785 0.1531 0.9996 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3054 0.4286 -1.4562 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4525 2.5949 -0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9843 1.3692 0.7646 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3070 -2.9833 -1.7906 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0056 2.3088 -0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5900 -1.9986 0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4917 0.0286 2.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8292 -2.6466 -1.6521 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3005 -2.1245 1.5023 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2514 -1.1109 2.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9116 2.4833 -1.5212 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4543 1.8688 0.7701 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7151 1.7776 -0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2664 2.2178 -1.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8090 1.6033 0.9694 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8057 0.1586 1.4234 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1274 1.4997 0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2656 -1.0319 0.5925 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4131 -2.2747 0.8187 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1638 -4.5216 0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1983 -2.0558 -2.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8010 -1.3984 -3.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7487 3.4284 -0.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6300 2.9287 -1.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4186 -3.7462 -2.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6393 -3.4463 -0.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6938 -2.8170 -0.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4670 0.8095 2.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6475 -1.9675 -0.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4423 -2.1835 -2.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2530 -3.5593 -1.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8960 -3.0138 1.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8038 -1.2061 3.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5771 2.8243 -2.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2321 1.7411 1.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9554 2.3554 -2.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1193 1.2948 1.9633 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4751 1.0084 1.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8374 -0.0841 2.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3114 -1.2628 0.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2497 -0.7761 -0.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7157 0.0706 1.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3667 -2.0785 0.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4661 -2.5785 1.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5823 -5.2886 -0.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2440 -4.8676 1.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1135 -4.3688 -0.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 13 2 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 4 27 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 7 52 1 0 0 0 0 8 10 1 0 0 0 0 8 16 2 0 0 0 0 9 14 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 13 1 0 0 0 0 10 17 2 0 0 0 0 12 15 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 14 18 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 19 1 0 0 0 0 16 37 1 0 0 0 0 17 20 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 20 2 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 24 1 0 0 0 0 21 44 1 0 0 0 0 22 25 2 0 0 0 0 22 45 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 23 27 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 28 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 28 29 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 M END > 51051582 > 1 > 2 128 132 61 119 126 68 103 42 99 151 35 123 141 90 88 118 116 85 91 148 127 45 131 107 80 142 152 27 89 108 82 150 70 144 86 98 146 50 110 100 83 114 62 92 44 140 63 113 125 16 139 37 133 149 66 69 51 9 130 121 67 129 17 5 75 64 117 101 79 56 120 102 19 137 38 87 54 41 33 31 111 65 74 72 20 153 134 138 78 25 24 22 77 46 136 29 147 105 6 43 52 104 58 28 93 76 53 4 84 55 1 36 15 122 145 60 59 21 48 23 73 34 14 96 115 71 97 143 18 10 135 124 3 49 40 8 57 12 32 30 81 11 109 26 112 39 7 95 13 47 106 94 > 36 1 -0.57 10 0.09 11 0.69 12 0.44 13 0.54 15 -0.14 16 -0.15 17 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.09 24 -0.15 25 -0.15 26 0.3 27 0.54 29 0.28 3 -0.56 30 0.28 37 0.15 38 0.15 4 -0.57 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.48 52 0.37 6 -0.42 7 -0.73 8 0.12 9 0.3 > 10 > 9 1 1 acceptor 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 6 15 21 22 23 24 25 rings 6 5 6 8 10 11 13 rings 6 8 10 16 17 19 20 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 030AFC3E00000002 > 71.2195 > 45.696 > 10169797 241 18264788712022822266 10864689 126 17978519633309301535 11720765 8 11530743913578603288 11796584 16 18116993282377300164 12422481 6 18272932726209999775 12633257 1 17916848159129927824 131258 38 18261106405054162006 13561361 72 18413393150493864383 13627167 48 11025789874043851527 13947930 73 18342736269591980430 14040221 275 17987212527153383474 14251751 18 18260266309128726649 14341114 328 15625354876107138968 14848178 5 18336542824346496845 15163728 17 11024109854383120893 15510800 12 18412545380094977703 15684393 108 16878804819420954883 19377110 9 15697704979003641365 1979834 28 18059862722664273231 20626108 58 17677340385905383548 20691028 202 9870934341716983491 20775438 99 17532938439530918169 21315759 227 18341612555838736993 23572383 38 18342173320165507807 24941158 1 15768956578856336582 25222932 49 18187076270080759746 3388396 114 15069779342630382894 354706 109 18129086837358482099 392239 28 17130968928620286424 44062 13 17895191052896625877 463206 1 17749394736868242657 465052 167 18336542704161369824 50009960 94 18116974771284604579 5081480 168 12468930727738251350 86090 222 18199199403120554959 > 578.97 14.74 4.5 2.22 16.56 3.71 -0.24 12 8.19 4.97 -1.06 -2.98 0.49 1.05 > 1224.611 > 322.8 > 2 5 10 $$$$