5282176 -OEChem-04192400193D 46 46 0 1 0 0 0 0 0999 V2000 -3.9955 -1.6388 1.2651 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7162 2.2498 0.4582 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5610 1.9675 -1.1020 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6687 0.1159 -0.2166 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7492 -0.7855 -0.7934 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9508 0.4962 -0.7809 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2613 -1.5063 0.4487 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8193 -1.0677 0.5657 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9715 0.2226 -0.8093 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4424 -1.1544 -1.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1557 0.9456 0.2741 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4464 -2.2230 -0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5649 0.9633 -0.3902 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7067 1.1099 -0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9919 -3.5912 -0.6124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6076 0.7090 0.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3439 0.6189 0.3614 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2923 0.9707 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1555 0.9434 -0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6418 0.0079 1.9025 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0978 0.6463 0.5002 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8293 -0.6155 -0.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4976 -1.3744 -1.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8339 0.9308 -1.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3993 1.2477 -0.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8011 -1.1788 1.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3329 -2.5916 0.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0255 0.8599 -1.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0101 0.1282 -0.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0676 -1.5117 -2.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4304 -1.0587 -1.6354 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2890 0.4140 1.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4581 -2.3126 0.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7943 -1.9123 0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5666 1.6232 -1.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6450 -3.9608 -1.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9688 -3.5476 -0.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0154 -4.3126 0.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4223 0.1380 1.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2290 2.6794 1.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3054 1.4802 -0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0911 1.4349 -1.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1997 -0.9913 1.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6482 -0.1245 2.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0842 0.5799 2.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0280 0.1371 1.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 11 1 0 0 0 0 2 40 1 0 0 0 0 3 13 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 14 1 0 0 0 0 11 32 1 0 0 0 0 12 15 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 17 1 0 0 0 0 14 16 2 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 17 19 2 0 0 0 0 17 39 1 0 0 0 0 18 21 2 0 0 0 0 18 41 1 0 0 0 0 19 21 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 M END > 5282176 > 1 > 1 58 250 506 201 21 348 467 76 169 389 308 108 103 171 306 99 276 237 12 309 227 350 68 66 140 406 3 20 16 390 90 394 414 361 78 163 283 151 291 373 18 206 8 82 425 514 248 464 60 253 535 2 42 129 434 368 138 14 24 142 29 146 174 409 304 186 143 245 468 161 312 378 71 22 63 418 515 28 154 298 391 498 73 182 79 36 408 126 260 339 15 74 25 166 57 491 287 9 70 231 363 141 274 223 499 275 10 387 109 > 22 1 -0.57 11 0.42 13 0.62 14 -0.29 16 -0.14 17 -0.14 18 -0.15 19 -0.15 2 -0.68 20 0.14 21 -0.15 3 -0.57 35 0.15 39 0.15 4 -0.42 40 0.4 41 0.15 42 0.15 46 0.15 6 0.3 7 0.06 8 0.57 > 8.8 > 7 1 1 acceptor 1 15 hydrophobe 1 2 acceptor 1 2 donor 1 20 hydrophobe 1 3 acceptor 5 4 5 6 7 8 rings > 21 > 1 > 0 > 3 > 0 > 0 > 1 > 2 > 0050998000000001 > 32.3409 > 35.522 > 10319926 262 12895066345134621389 10730089 47 18336825299871434346 10968037 39 17749383806893755369 11315181 36 18340487868004475425 11524674 6 17418093248105116055 12616971 3 15123501532303228513 12730499 353 18343302609176223232 13073987 5 18131633357443046576 13167372 99 11458412527548041094 13288520 33 18260546771363456765 13533116 47 18060137639779745914 13668630 136 17917718968149310470 13955234 65 18060128882637192688 1420 363 18412265064311043617 14251764 18 14692569948734778176 14251764 30 18343018891382493653 14347332 77 18341329972908358388 14461889 52 18337103583882571640 14528608 73 17022904566551194324 15183329 4 18408326562247304306 15348495 7 10231745695945658188 15352257 5 18412547612898001967 15475509 35 17774714273996513818 15716309 27 17704075122819496717 17844677 252 18342463629584530224 18335252 98 18337676411812256728 20281389 69 10015588311342026903 20567600 247 18343301431827890590 20645477 70 18411137996884993162 21150785 3 17967257520268071636 21267235 1 17895478146238510483 21623969 137 17846504729151741038 21641784 216 14996565032342463222 220451 1 17346597516950660900 22061861 79 18411419492582205526 2297311 6 18334576858885854293 2303208 19 18411142436958141032 23081809 10 17704359870049824585 23522609 53 17345217651254024617 23559900 14 18187920755214949177 25122255 55 18410863144046648727 29717793 49 18113338621853908572 328310 630 12685094757241352055 33382 64 18201443558392996266 34797466 226 18261393385936021804 465052 167 17988646260097198870 5104073 3 17703229516594069488 59755656 215 18113897160881282467 6025842 7 18341614833242347628 > 409.58 20.64 2.51 1.15 8.22 2.13 0.24 7.87 -3.98 -4.05 -0.28 -0.15 0.1 1.99 > 810.216 > 243.8 > 2 5 10 $$$$