5282347 -OEChem-04182408353D 75 76 0 1 0 0 0 0 0999 V2000 1.5340 -2.3085 -1.0673 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3955 1.3375 1.9375 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2879 -2.8377 -0.5762 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3509 -3.1386 0.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8441 -1.8651 -0.9403 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7202 -1.8972 1.7296 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8699 -1.1866 1.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1991 -1.4233 -0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0630 -4.1538 -1.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2083 -2.4037 -0.5027 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6103 -0.2467 1.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2763 -0.7537 -0.8483 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0139 0.1706 -0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6789 0.4270 1.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3038 -1.4298 -0.8368 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2653 0.0572 3.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6369 -1.0220 -2.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4694 -1.2393 -0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1637 0.8927 -0.7381 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5499 -0.2674 -0.6128 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7942 -2.0621 1.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4711 1.0957 0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2383 1.8733 -0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2741 2.3245 0.5401 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0760 3.1286 0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7583 2.4022 0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3578 2.0669 2.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4145 3.2033 -0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0302 3.1050 -1.3159 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6162 2.1795 -2.4247 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2186 3.9712 -1.6364 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5611 -3.5965 1.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1462 -3.8812 1.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6670 -0.8806 -0.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8365 -1.6835 -2.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1374 -1.2179 1.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9777 -2.2173 2.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7829 -4.7316 -0.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0880 -3.9729 -2.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9535 -4.7903 -1.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2041 -2.5850 0.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4413 -3.3404 -1.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1432 -0.8405 -1.7392 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1869 0.2087 3.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5872 -0.7645 3.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7346 0.9748 3.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6702 -0.0886 -2.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9164 -1.6599 -2.7974 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6065 -1.5279 -2.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5135 0.4570 -1.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0386 0.8714 -0.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8911 1.9340 -0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5367 -0.7117 -0.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4940 -0.1182 -1.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9236 1.9054 1.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6918 -1.4496 1.9351 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8286 -2.4201 0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1771 -2.9557 1.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5732 0.9438 1.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3407 1.6911 -0.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1420 2.0987 -1.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0877 4.1016 0.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1556 3.3449 -0.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7683 1.4062 -0.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6247 2.2352 1.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8161 2.8404 2.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3808 2.0970 2.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9080 1.0994 2.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7929 3.9309 0.5944 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4347 2.7493 -3.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2996 1.6248 -2.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4085 1.4508 -2.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0797 3.3495 -1.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9918 4.6269 -2.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5133 4.6047 -0.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 8 1 0 0 0 0 2 14 1 0 0 0 0 2 55 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 4 6 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 5 10 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 6 7 1 0 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 15 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 15 18 2 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 22 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 23 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 24 2 0 0 0 0 23 61 1 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 28 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 28 29 2 0 0 0 0 28 69 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 31 73 1 0 0 0 0 31 74 1 0 0 0 0 31 75 1 0 0 0 0 M END > 5282347 > 1.4 > 1 96 60 89 61 65 14 45 59 26 90 118 63 41 107 75 10 121 28 85 15 119 48 2 100 3 94 19 79 43 92 32 81 83 69 102 30 6 17 70 24 112 88 101 108 7 68 84 120 23 93 37 66 38 20 64 57 91 5 109 95 67 98 105 44 80 71 117 27 33 115 110 13 22 78 113 40 82 11 50 114 77 111 46 25 86 8 39 9 104 34 103 52 62 99 21 18 106 42 116 12 97 4 74 72 49 54 51 87 122 16 76 29 36 35 73 47 53 31 55 56 58 > 32 1 -0.36 10 0.14 11 -0.14 12 -0.14 13 -0.14 14 0.08 15 -0.29 16 0.14 17 0.14 18 -0.28 19 0.14 2 -0.53 20 0.14 21 0.14 22 0.14 23 -0.29 24 -0.28 25 0.14 26 0.14 27 0.14 28 -0.29 29 -0.28 3 0.28 30 0.14 31 0.14 43 0.15 55 0.45 6 0.14 61 0.15 69 0.15 7 -0.14 8 0.08 > 9.8 > 9 1 1 acceptor 1 2 donor 1 21 hydrophobe 1 27 hydrophobe 3 29 30 31 hydrophobe 4 18 20 22 23 hydrophobe 4 24 25 26 28 hydrophobe 6 1 3 4 6 7 8 rings 6 7 8 11 12 13 14 rings > 31 > 1 > 0 > 2 > 0 > 0 > 1 > 9 > 00509A2B00000001 > 72.3171 > 45.712 > 10498660 4 18340484457230353267 10670039 82 18411981351619383734 11513181 2 18131631205358359862 12978246 48 18338238270991690949 13122387 1 18051410661329196773 14117953 113 17616243694377739445 14840074 17 18260835873474598197 15001296 14 18262241131097504181 15210252 30 18334863805070255484 15297060 5 18202291272814468081 15975801 100 18115306666707119620 1601671 61 18408600370390880383 161222 10 18266760029039446741 17977149 70 18125455107143198870 20764821 26 18339371876233484101 21033648 29 18059846303073229995 21315764 371 18273494550533921209 22121540 332 17703496797179003536 3052486 1 18408885131291625544 338550 245 18263926707886772517 42626532 9 17972629648014053131 463206 1 18335712662834612609 469060 322 17676202468199758469 5895379 119 18268430324957145726 6287921 2 18054235319280069089 6442390 28 18272644628377504606 > 626.23 10.08 5.13 2.27 7.78 0.98 -0.91 1.73 -0.6 0.94 1.86 -2.18 0.28 -0.84 > 1276.113 > 366.2 > 2 5 10 $$$$