70029354 -OEChem-04162406333D 78 81 0 1 0 0 0 0 0999 V2000 3.8025 0.0022 -4.5168 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0352 -0.5343 0.2313 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4014 -0.7623 -1.3534 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3599 -0.8094 -0.1242 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4335 1.2720 -0.0483 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9544 -0.9818 1.4488 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0209 -3.5328 1.5415 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0167 2.4945 0.1170 N 0 0 3 0 0 0 0 0 0 0 0 0 -4.1780 -0.8395 0.1416 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7199 0.6748 0.1262 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0685 1.8456 0.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5301 4.0534 1.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2827 3.8926 0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0597 -0.6793 0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0973 0.3657 0.7076 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3600 -1.0320 -0.9864 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1507 0.1743 1.2174 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0019 -1.6797 -0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7958 -0.4980 1.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7137 1.8830 -0.9256 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4592 -0.4086 0.1657 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9145 0.4757 -0.9929 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8986 -0.4623 -0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3823 3.2390 2.6403 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7546 3.5283 0.5706 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7682 5.5324 1.6936 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0683 -1.8038 0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2333 2.6609 -1.9866 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3300 0.0572 0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5516 -0.0829 -2.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8821 2.0910 -3.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0318 0.7170 -3.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2883 -2.0216 0.8697 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3904 -2.8702 -0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8307 -3.3056 0.9188 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9329 -4.1543 -0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1531 -4.3720 0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6582 -0.7056 2.8158 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1996 -3.4237 0.7457 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8198 0.9362 -0.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8422 2.5995 1.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2952 1.5192 1.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3321 4.5470 -0.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4280 4.3013 1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3054 -1.5975 0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6520 1.2947 0.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9962 -0.1879 1.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2214 -0.1241 -1.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9855 -1.7090 -1.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6304 0.3562 2.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9867 1.1582 0.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4966 -1.8677 -1.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1266 -2.6471 -0.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9180 -1.4342 1.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1615 0.1539 2.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7643 0.0879 1.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4595 3.5015 3.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2187 3.4372 3.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3797 2.1615 2.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8754 4.0245 -0.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6679 3.7574 1.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7680 2.4425 0.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6623 5.6588 2.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9169 5.9447 2.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9016 6.1349 0.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1077 3.7379 -2.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6897 -1.1576 -2.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2453 2.7360 -3.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4450 -2.7257 -0.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4069 -4.9843 -0.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2024 -0.3455 -0.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5696 -5.3751 0.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0244 0.2976 3.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1793 -1.4233 3.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5838 -0.7462 3.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0642 -3.6213 1.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2936 -2.4146 0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1858 -4.1616 -0.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 10 1 0 0 0 0 2 21 1 0 0 0 0 3 23 2 0 0 0 0 4 29 1 0 0 0 0 4 71 1 0 0 0 0 5 29 2 0 0 0 0 6 33 1 0 0 0 0 6 38 1 0 0 0 0 7 35 1 0 0 0 0 7 39 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 20 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 13 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 29 1 0 0 0 0 14 45 1 0 0 0 0 15 23 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 18 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 19 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 22 2 0 0 0 0 20 28 1 0 0 0 0 21 22 1 0 0 0 0 21 27 1 0 0 0 0 21 56 1 0 0 0 0 22 30 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 33 2 0 0 0 0 27 34 1 0 0 0 0 28 31 2 0 0 0 0 28 66 1 0 0 0 0 30 32 2 0 0 0 0 30 67 1 0 0 0 0 31 32 1 0 0 0 0 31 68 1 0 0 0 0 33 35 1 0 0 0 0 34 36 2 0 0 0 0 34 69 1 0 0 0 0 35 37 2 0 0 0 0 36 37 1 0 0 0 0 36 70 1 0 0 0 0 37 72 1 0 0 0 0 38 73 1 0 0 0 0 38 74 1 0 0 0 0 38 75 1 0 0 0 0 39 76 1 0 0 0 0 39 77 1 0 0 0 0 39 78 1 0 0 0 0 M END > 70029354 > 1.2 > 1 18 59 69 62 31 61 6 13 52 38 33 48 46 65 9 54 44 47 40 63 43 73 57 21 45 34 15 25 67 27 10 66 41 22 68 24 50 60 7 42 12 35 71 55 37 39 8 30 17 32 2 70 26 19 11 56 74 14 64 36 5 72 3 58 53 4 23 51 49 28 20 16 29 > 40 1 -0.18 10 0.28 11 0.37 13 0.37 14 0.06 15 0.06 18 0.3 19 0.3 2 -0.56 20 0.1 21 0.57 22 -0.14 23 0.57 27 -0.14 28 -0.15 29 0.66 3 -0.57 30 -0.15 31 -0.15 32 0.18 33 0.08 34 -0.15 35 0.08 36 -0.15 37 -0.15 38 0.28 39 0.28 4 -0.65 5 -0.57 6 -0.36 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.36 70 0.15 71 0.5 72 0.15 8 -0.84 9 -0.66 > 11.2 > 13 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 3 4 5 29 anion 4 12 24 25 26 hydrophobe 6 20 22 28 30 31 32 rings 6 27 33 34 35 36 37 rings 6 9 14 16 17 18 19 rings 7 2 8 10 11 20 21 22 rings > 39 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 042C902A00000001 > 151.0028 > 66.048 > 10169797 241 18272650143416830245 10721379 63 18342463663870012945 11093857 5 17830465238431520739 11115154 58 18266187127651796035 11607047 191 17771898600722301088 11763715 3 18125456211155651994 12166972 35 18113899308375648774 131258 43 18124892166234023254 133893 2 16737249148459111134 14068700 675 18117843205530027402 14955137 171 18410573977126597258 15183329 4 18130798846114584741 15439362 3 17983014746008091680 15927050 60 17981600786923193010 20771845 65 18340199700729791490 21716022 299 18117863030914541414 23559900 14 17822012029775239027 27425 322 17837767095014528540 376196 1 17341250746545143048 44280117 145 17476936658251589206 46194498 28 17458065945661101711 513532 50 18059582446131397596 57527585 103 17182461060315979432 6695519 79 17835830833921447051 9962374 69 18187359944218830523 > 759.29 17.01 6.07 2.92 58.65 2.41 3.03 -7.32 -1.07 -13.18 -3.6 -5.77 1.42 -1.5 > 1596.936 > 427.2 > 2 5 10 $$$$