70691672 -OEChem-04262410593D 52 54 0 1 0 0 0 0 0999 V2000 4.9583 3.1043 -0.0650 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9936 -0.6220 0.9506 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0563 -3.1643 -1.4237 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3994 -3.1388 0.0189 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6539 1.5762 0.4380 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2651 3.1295 -0.6964 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7902 3.5613 -0.7958 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6592 -0.8159 0.2646 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8336 0.8197 0.0087 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8385 -2.7061 0.5545 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8087 0.2524 0.0901 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1752 -2.0104 0.4425 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0499 4.0104 1.3877 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5654 -1.9225 -0.9797 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0553 -1.9576 -0.7037 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0030 -1.4970 0.3725 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2370 -0.7666 0.2285 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5122 0.5349 -0.5122 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5685 -1.4075 0.3539 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4479 0.5214 0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4804 -0.3766 0.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8287 -0.7160 0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2240 -0.0262 0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0328 1.2411 -0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1734 -2.9117 0.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5433 0.9859 -0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3206 2.2776 -0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8188 2.0247 -0.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3415 -1.1671 -1.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.9284 -1.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8476 -2.3429 1.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0171 -0.9373 0.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6835 0.7897 -1.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4326 0.4520 -1.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5445 -3.4084 -2.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3535 -3.0992 0.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2588 1.2282 -0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5020 1.2088 -0.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4944 -0.4355 1.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4748 -0.7786 -0.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7286 1.6736 -1.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7948 1.9899 0.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4872 -3.9380 0.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8519 0.5531 0.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7817 0.2513 -0.9261 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1063 3.0038 0.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9980 2.7260 -1.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1753 4.1218 1.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8556 3.8218 1.9978 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1807 1.6035 0.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3549 2.9614 -0.6399 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0694 1.3279 -1.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 1 13 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 14 1 0 0 0 0 3 35 1 0 0 0 0 4 15 1 0 0 0 0 4 36 1 0 0 0 0 5 18 1 0 0 0 0 8 16 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 20 2 0 0 0 0 9 21 1 0 0 0 0 10 19 2 0 0 0 0 10 25 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 11 38 1 0 0 0 0 12 22 1 0 0 0 0 12 25 2 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 29 1 0 0 0 0 15 17 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 18 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 21 1 0 0 0 0 20 37 1 0 0 0 0 21 22 2 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 24 26 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 M END > 70691672 > 1 > 1 41 123 39 108 75 73 72 136 126 47 101 103 91 105 68 83 113 67 36 29 45 92 78 102 43 95 129 117 71 114 9 84 138 133 110 122 48 59 25 140 30 11 35 131 50 99 107 106 128 119 62 51 137 52 81 64 93 61 90 132 49 26 109 27 87 15 112 54 118 127 139 94 63 12 24 38 37 125 46 121 19 74 116 42 16 104 56 115 70 135 85 134 7 76 55 60 31 77 57 17 88 100 28 79 22 32 53 111 86 2 14 80 44 10 40 89 58 96 97 4 124 34 20 120 65 98 5 21 130 13 23 18 66 82 33 6 69 8 3 > 31 1 1.62 10 -0.57 11 -0.87 12 -0.62 13 -0.98 14 0.28 15 0.28 16 0.54 17 0.28 18 0.28 19 0.11 2 -0.56 20 0.04 21 0.23 22 0.41 23 0.37 25 0.47 3 -0.68 35 0.4 36 0.4 37 0.15 38 0.4 4 -0.68 43 0.15 48 0.42 49 0.42 5 -0.46 6 -0.65 7 -0.65 8 0.05 9 -0.57 > 10 > 17 1 11 cation 1 11 donor 1 13 donor 1 2 acceptor 1 28 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 6 acceptor 1 7 acceptor 3 10 12 25 cation 3 8 10 19 cation 3 8 9 20 cation 5 2 14 15 16 17 rings 5 8 9 19 20 21 rings 6 10 12 19 21 22 25 rings > 28 > 4 > 0 > 0 > 0 > 0 > 1 > 3 > 0436AB5800000001 > 48.9846 > 86.906 > 10050765 1 18337110163503930339 10411042 1 17833548990711928370 10673678 19 18342461477615556037 10835480 77 18410857672563995881 11135609 127 18343012307050085169 12539765 74 18130230359716321463 12741549 16 17916012461947654786 12925494 130 18338515373470746121 13540713 4 18263662786341329731 14117953 113 18343024363819467822 14251757 52 18333446530878350737 14790565 3 18338803291240915217 15840311 113 18335422331888090893 16120349 18 18411133616002955893 19427546 62 18411982476996293398 20715895 44 18409730677229470264 20771845 171 17131838621117380381 21033648 29 17748828539871948655 21304253 335 18187933927425374622 21315764 268 18261389984326867013 21521721 280 18410297982896739649 21859007 373 17531514383538167461 22224240 67 17894632510164797059 23559900 14 18412266112858512034 27425 322 18412261727512313199 33532 11 9511455629143728445 335352 9 18337677390907278918 3472631 163 18409449193562903535 3534868 343 17416414168625159915 397830 11 18114758122168298833 4073 2 18334015004513181635 4340502 62 15792019931124825411 444735 82 18260833691953199429 5104073 3 18040996288637862290 57634706 306 18334569149477132093 6898599 12 18200310056499950943 > 514.97 21.03 4.55 0.89 50.48 2.43 0.04 23.26 3.23 -7.67 0.05 -0.73 0 1.71 > 1061.12 > 298 > 2 5 10 $$$$