24983051 -OEChem-04262403073D 54 56 0 1 0 0 0 0 0999 V2000 6.9700 -1.6684 -0.3667 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0855 -1.9642 0.7965 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9175 0.4489 -0.0378 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0993 0.0483 0.0179 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.4837 0.1562 -0.0313 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8059 1.7641 -0.4439 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4089 1.8017 0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2636 0.3457 -0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9817 -0.4535 -0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8545 1.2677 0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5327 0.1226 0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8110 -1.2010 -0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6890 0.0754 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6943 1.1284 1.4892 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7263 1.5407 -0.9924 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1208 -1.2069 -0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5902 1.1330 0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8240 -0.5154 0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9664 -1.0363 0.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0172 1.2136 -0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7664 -1.5258 0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2358 0.8140 0.3516 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4790 -1.7997 -1.5167 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9000 0.1288 -0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5719 -1.0095 0.4268 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6226 1.2403 -0.4523 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4121 -0.8486 0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4678 2.5198 -0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7625 1.9318 -1.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4252 2.0315 1.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8072 2.5375 -0.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6904 0.2473 0.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9801 -0.0035 -0.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2161 2.1415 0.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5883 -1.9101 0.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8970 -1.0670 -0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4790 0.3704 1.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0684 0.8634 2.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1911 2.0774 1.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5013 0.7831 -1.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1210 1.5872 -1.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2365 2.5045 -0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7959 -2.0384 -0.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8624 2.1785 0.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4488 -1.9344 0.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5372 2.0848 -0.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6842 -1.0905 -2.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4342 -2.1108 -1.6025 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0940 -2.6892 -1.6899 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4652 -2.5672 -0.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5441 1.6294 0.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0828 -1.9055 0.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1113 2.1301 -0.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1029 1.0176 -0.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 27 2 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 24 1 0 0 0 0 5 27 1 0 0 0 0 5 54 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 34 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 23 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 21 1 0 0 0 0 16 43 1 0 0 0 0 17 22 2 0 0 0 0 17 44 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 18 27 1 0 0 0 0 19 25 1 0 0 0 0 19 45 1 0 0 0 0 20 26 2 0 0 0 0 20 46 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 M END > 24983051 > 0.8 > 3 14 7 22 9 21 25 6 11 13 16 18 19 8 20 15 2 23 10 12 24 5 17 1 4 > 32 1 -0.57 10 0.37 11 0.12 12 0.37 13 0.1 16 -0.15 17 -0.15 18 0.09 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 24 0.12 25 -0.15 26 -0.15 27 0.54 3 -0.48 4 -0.84 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.55 50 0.15 51 0.15 52 0.15 53 0.15 54 0.37 7 0.3 8 0.06 9 0.57 > 7.8 > 8 1 1 acceptor 1 2 acceptor 1 4 cation 1 5 donor 3 10 14 15 hydrophobe 5 3 6 7 8 9 rings 6 11 16 17 18 21 22 rings 6 13 19 20 24 25 26 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 017D360B00000003 > 97.6707 > 40.596 > 10 15 17749108881183177537 10050765 1 18121217571807080024 10066227 49 17703799068223902910 10299344 5 18273215300555484655 10411042 1 17905608801760122050 106641 1 16008755722767521673 11135609 127 18267865168340931388 11135926 11 17530679905826294891 11315181 36 18272934925886883025 11524674 6 15841549708551217095 11719270 70 18202562857241690238 12082328 90 18130786768091659287 12091667 2 18186802479201461345 12236239 1 18202282507018221071 12539765 74 18342466928235263894 13885169 127 18272370858672479769 14251764 18 18333447651400116962 14856354 85 16845287268489540845 14933364 13 18410012130567904984 15183329 4 18272370849639193601 15461852 350 18201440323823790735 1577012 14 18334851710706425147 15840311 113 17749394793663023692 16989713 51 17273966017157331367 17093844 174 17458063756145255569 1754911 235 18413388739604136564 18335252 114 18272927220130459068 18335252 98 18410016550617039803 18608769 82 18334860545380033707 18681886 176 18342730862338235777 19611394 137 17751093598682109659 20157964 124 18411702072288884982 20281389 69 17894909616558393884 21033648 29 18338227289224675664 21150785 3 18060420239890324774 21792934 111 18271798005278673080 22224240 67 17167861976217639770 23559900 14 18338230586936781889 23576562 1 16915924336090525545 249057 3 16200145530171524556 3545911 37 18407759231163282360 4073 2 18113623421309730770 4098825 35 18412825754905763752 4325135 7 18411979182840169519 4339292 15 16056304138593845967 5758199 1 18259987071740183091 59682541 35 17821737147821085377 59755656 520 17821723961691803019 67123 10 18410012148333141723 > 528.97 27.85 1.9 0.9 6.66 0.12 0.03 -7.58 3.18 -0.21 0.15 -1.5 0.01 -0.62 > 1123.693 > 296.5 > 2 5 10 $$$$