60158639 -OEChem-04262402193D 69 71 0 1 0 0 0 0 0999 V2000 -2.8825 2.8028 -1.4663 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.7511 -0.3538 -1.3071 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1414 4.0346 -1.9346 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8470 -0.1305 -2.2321 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9766 -1.5776 -1.4006 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5317 -2.8661 0.2123 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5764 -2.4831 -0.7792 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0032 0.0837 2.2025 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3170 -0.1502 0.3109 N 0 0 1 0 0 0 0 0 0 0 0 0 3.0890 1.4183 2.0805 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9236 1.9253 2.4670 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2647 -0.9293 0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6697 -1.4329 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1892 -1.8789 -0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8220 -1.6607 -1.5088 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3457 -2.1063 -1.6957 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7461 -2.5983 -2.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1202 -0.7601 1.8617 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5839 -0.8173 0.6915 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7974 0.0914 0.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3112 -0.1946 1.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3022 1.1233 2.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7839 -0.3002 2.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2920 1.1243 3.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1130 0.8860 2.8306 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6519 1.4380 1.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1408 -0.5507 0.7804 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6529 -2.1320 -0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6218 0.9978 -1.4937 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0485 2.3239 -1.5657 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7381 0.6977 -1.5705 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1151 3.3497 -1.7145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6716 1.7235 -1.7196 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4661 -4.1474 -0.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2449 3.0495 -1.7915 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1339 0.0470 -0.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8750 -2.3713 0.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4232 -0.7086 0.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1872 -1.4931 0.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2588 -2.8476 0.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7626 -0.6981 -2.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8133 -2.0777 -1.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6009 -2.8332 -2.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1544 -1.1717 -2.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8440 -2.6856 -3.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8952 -3.6023 -1.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9926 -1.7241 2.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0105 -0.2839 2.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5992 -1.0696 1.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8423 0.3085 -0.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4975 -1.0341 2.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3285 -0.3888 0.9678 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2901 1.3091 2.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0878 1.9546 1.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5120 -1.3327 2.8379 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3312 2.0886 3.8431 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5565 0.3525 4.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4306 2.1331 0.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6917 1.9207 0.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7755 1.3078 2.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4105 -1.3794 0.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9505 0.1836 0.6994 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1316 -0.9208 1.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0931 -0.3228 -1.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4270 4.3894 -1.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7302 1.4908 -1.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4916 -4.5884 -0.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5616 -4.0462 -1.5072 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2488 -4.8007 -0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 9 1 0 0 0 0 2 29 1 0 0 0 0 3 35 1 0 0 0 0 6 28 1 0 0 0 0 6 34 1 0 0 0 0 7 28 2 0 0 0 0 8 10 1 0 0 0 0 8 18 1 0 0 0 0 8 23 1 0 0 0 0 9 19 1 0 0 0 0 9 21 1 0 0 0 0 10 11 2 0 0 0 0 11 25 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 17 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 20 1 0 0 0 0 19 28 1 0 0 0 0 19 49 1 0 0 0 0 20 26 1 0 0 0 0 20 27 1 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 24 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 25 2 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 2 0 0 0 0 31 64 1 0 0 0 0 32 35 2 0 0 0 0 32 65 1 0 0 0 0 33 35 1 0 0 0 0 33 66 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 M END > 60158639 > 1.6 > 1 119 115 73 12 120 88 66 49 54 50 36 105 15 122 34 117 57 78 125 70 28 17 56 116 94 81 33 84 47 60 112 124 53 97 113 110 55 32 80 111 90 91 67 9 96 83 71 114 121 41 106 4 5 85 109 27 31 65 95 98 76 100 108 43 123 82 93 16 103 72 48 51 61 26 62 92 38 68 64 118 24 44 86 74 75 11 89 69 25 102 59 107 52 101 99 77 37 13 45 40 39 21 22 46 104 63 79 18 23 8 58 10 19 35 42 20 14 30 87 3 29 2 7 6 > 29 1 -0.11 10 -0.42 11 -0.23 18 0.26 19 0.42 2 1.45 21 0.36 23 -0.3 24 0.18 25 0.05 28 0.66 29 -0.01 3 -0.19 30 0.11 31 -0.15 32 -0.15 33 -0.15 34 0.28 35 0.19 4 -0.65 5 -0.65 55 0.15 6 -0.43 64 0.15 65 0.15 66 0.15 7 -0.57 8 0.31 9 -0.85 > 13.2 > 8 1 1 hydrophobe 1 4 acceptor 1 5 acceptor 1 7 acceptor 3 20 26 27 hydrophobe 5 8 10 11 23 25 rings 6 12 13 14 15 16 17 rings 6 29 30 31 32 33 35 rings > 35 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0395F2AF00000001 > 59.1449 > 40.616 > 10369192 42 17768789194955681920 11578080 2 18201997733280527305 12128747 34 17632295627307180691 12633257 1 16415760825350790366 12788726 201 17604716534488405852 14705955 166 18059012752910523353 15403338 16 17203047374571787038 17138139 8 16805615758639048576 1813 80 18186790405320431339 21033648 29 18200297815457820865 23419403 2 17914892029191404941 23559900 14 18341899644654351207 35225 105 16408466433774409860 469060 322 18192168022635424958 484985 159 17408820821661234590 5081480 168 18040150747021552709 > 679.4 10.87 4.12 3.29 3.74 0.72 2.34 -7.97 -0.96 -1.22 -3.07 2.12 1.48 0.97 > 1378.822 > 399.8 > 2 5 10 $$$$