46889698 -OEChem-04252409173D 70 73 0 1 0 0 0 0 0999 V2000 -0.5714 2.1059 1.6354 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4066 -2.1330 -2.3761 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4996 -0.0063 -2.8190 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9409 -0.8926 -1.4623 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1134 2.1746 2.8745 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2389 2.3054 2.4354 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7975 3.1910 1.0782 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.4761 1.1171 1.7769 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2291 -2.7168 -0.6581 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2853 -1.8720 2.1454 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4031 0.2483 -0.2625 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8190 -1.4376 0.1640 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1054 -1.4457 -0.1269 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5499 -0.5237 0.2417 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.6217 0.5550 0.4748 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3195 1.6081 -0.5817 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7936 1.5991 -0.6738 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0047 -1.5410 -0.8044 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0863 -0.1720 -0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1176 0.7444 -0.6055 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8662 -2.4140 1.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7890 0.3355 -0.5767 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4741 -0.9588 -0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3995 -1.8879 1.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5162 -1.7989 0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9026 -1.3601 0.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9501 -3.7700 0.4611 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1718 -2.7358 2.6935 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7571 1.2767 -0.9664 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6776 -1.4506 -1.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9875 -0.1551 1.4874 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7598 -1.6071 -0.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 0.8029 1.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7017 -0.6490 -0.6573 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1446 2.1211 -0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3803 1.3232 -2.3086 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7866 0.5559 0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6186 -0.9122 -1.8037 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0199 2.0918 1.8577 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8448 3.0120 -0.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6092 2.2141 -2.7248 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2217 3.0584 -1.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2900 -1.0164 1.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6461 0.1785 0.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7467 1.3071 -1.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6975 2.6024 -0.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3831 2.3442 0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4807 1.8342 -1.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8917 -1.1676 -1.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0504 -1.8228 -0.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6405 0.4064 2.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3440 1.7584 -0.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5386 -3.3505 -1.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3402 -2.8246 0.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8586 -4.3102 0.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9761 -3.7512 -0.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0999 -4.4065 0.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9884 -1.8889 3.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2153 -3.0458 2.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5383 -3.5560 3.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1825 -2.3883 -1.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0064 -1.3411 -2.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3979 -0.6321 -1.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3085 0.0517 2.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7222 -2.5378 -0.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8566 0.6870 -3.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5204 1.3031 -0.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3298 3.6788 0.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9002 2.2527 -3.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9917 3.7523 -2.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 38 1 0 0 0 0 3 38 1 0 0 0 0 4 38 1 0 0 0 0 5 39 1 0 0 0 0 6 39 1 0 0 0 0 7 39 1 0 0 0 0 8 15 1 0 0 0 0 8 51 1 0 0 0 0 9 18 1 0 0 0 0 9 53 1 0 0 0 0 10 24 2 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 11 19 1 0 0 0 0 12 19 2 0 0 0 0 12 25 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 30 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 16 17 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 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 20 1 0 0 0 0 20 22 2 0 0 0 0 20 52 1 0 0 0 0 21 24 1 0 0 0 0 21 26 1 0 0 0 0 21 27 1 0 0 0 0 21 28 1 0 0 0 0 22 23 1 0 0 0 0 22 29 1 0 0 0 0 23 25 2 0 0 0 0 25 54 1 0 0 0 0 26 31 2 0 0 0 0 26 32 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 29 35 1 0 0 0 0 29 36 2 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 31 33 1 0 0 0 0 31 64 1 0 0 0 0 32 34 2 0 0 0 0 32 65 1 0 0 0 0 33 37 2 0 0 0 0 33 39 1 0 0 0 0 34 37 1 0 0 0 0 34 38 1 0 0 0 0 35 40 2 0 0 0 0 36 41 1 0 0 0 0 36 66 1 0 0 0 0 37 67 1 0 0 0 0 40 42 1 0 0 0 0 40 68 1 0 0 0 0 41 42 2 0 0 0 0 41 69 1 0 0 0 0 42 70 1 0 0 0 0 M END > 46889698 > 1.2 > 1 34 55 24 49 63 54 36 29 57 62 50 40 43 59 23 51 15 41 14 26 64 46 33 61 56 21 4 39 38 44 16 32 53 10 60 22 65 7 27 35 17 9 45 58 2 47 12 42 20 37 25 11 31 19 28 18 48 13 8 30 52 5 6 3 > 48 1 -0.18 10 -0.57 11 -0.84 12 -0.62 13 -0.48 14 0.37 15 0.28 17 0.37 18 0.28 19 0.41 2 -0.34 20 -0.15 21 0.2 23 0.12 24 0.57 25 0.16 26 -0.14 3 -0.34 30 0.3 31 -0.15 32 -0.15 33 -0.14 34 -0.14 35 0.18 36 -0.15 37 -0.15 38 1.16 39 1.16 4 -0.34 40 -0.15 41 -0.15 42 -0.15 5 -0.34 51 0.4 52 0.15 53 0.4 54 0.15 6 -0.34 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.34 70 0.15 8 -0.68 9 -0.68 > 10 > 11 1 10 acceptor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 3 11 12 19 cation 3 21 27 28 hydrophobe 5 11 14 15 16 17 rings 6 12 19 20 22 23 25 rings 6 26 31 32 33 34 37 rings 6 29 35 36 40 41 42 rings > 42 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 02CB7AE200000001 > 156.0638 > 55.821 > 10165383 225 18334858312561561390 10581848 31 18041277673805803789 11828532 37 18337400430273388798 12107698 1 17489309646890966408 12128747 34 18343291588063548481 12156800 1 11609316414674645816 12422481 6 18042101259343287161 12788726 201 16878220866507932676 1361 2 17749115504007112340 14020679 6 17167866391860738979 14114211 68 17822587010064158970 14955137 171 18202284719126786901 15264996 19 17983032058942199144 15297060 5 18041574589337187546 15324884 4 18122080946872043962 15439362 3 17679883762264142828 15840311 113 18201720661351852169 15968369 153 17904484357108357475 16728300 4 14044071226378324468 17492 54 17240492424545842364 19309040 13 17486481879157711044 19315092 285 14780370238579439280 20642791 35 18411133636575303016 21033648 29 18338513157488660906 24771293 8 18262509411554678381 2818148 4 17910398282208403538 3411729 13 18340195371519009353 394071 54 18410568492310649825 4093350 32 17704353285975391540 513532 50 18413670214649535606 5265222 85 17109336321234818076 57527306 92 16877671171492798526 77296 10 17916583284227995375 86090 222 18335979839674563690 > 790.02 17.13 3.78 2.43 25.42 0.18 0.29 0.54 -1.62 -2.06 0.5 -4.04 -0.85 0.87 > 1707.635 > 439.3 > 2 5 10 $$$$