64962660 -OEChem-04262401133D 42 43 0 1 0 0 0 0 0999 V2000 -1.8685 0.7626 2.3672 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2575 2.0140 0.9722 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9575 -2.2263 -1.8132 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2344 -0.0152 -0.1028 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3558 -0.2154 -0.7805 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2721 -1.3867 -0.3096 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1045 0.6077 0.3836 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4142 -2.1841 0.9833 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9891 1.8484 0.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6246 0.9797 0.4115 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5845 -1.3181 -1.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6414 0.2501 -0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 -3.3903 0.7759 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9543 -2.6329 1.4943 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4670 1.4592 0.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6727 2.7190 -0.8514 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4728 0.6110 0.7558 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1638 0.1355 -1.5925 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8266 0.8574 0.5278 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5177 0.3817 -1.8206 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3492 0.7428 -0.7605 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4239 -1.9047 -0.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3224 0.0082 1.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8596 -1.5681 1.7727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7951 2.4413 1.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2545 -0.1626 -1.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3709 -3.0960 0.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3291 -4.0230 1.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9954 -4.0150 -0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8432 -3.2096 2.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6274 -1.8127 1.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4509 -3.2820 0.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7971 1.0129 -0.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6853 0.7563 1.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0863 2.3487 0.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8545 2.1942 -1.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3142 3.6080 -0.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6400 3.0783 -0.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5272 -0.1391 -2.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4882 1.1393 1.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9242 0.2938 -2.8239 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4033 0.9348 -0.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 10 2 0 0 0 0 3 11 2 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 23 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 24 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 25 1 0 0 0 0 12 17 1 0 0 0 0 12 18 2 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 18 39 1 0 0 0 0 19 21 1 0 0 0 0 19 40 1 0 0 0 0 20 21 2 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 M END > 64962660 > 0.6 > 1 31 7 6 10 9 3 13 14 30 4 2 20 23 16 8 24 17 19 5 27 18 28 29 32 12 15 22 11 21 25 26 > 20 1 -0.18 10 0.57 11 0.57 12 0.12 17 0.18 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 26 0.37 3 -0.57 39 0.15 4 -0.48 40 0.15 41 0.15 42 0.15 5 -0.73 6 0.36 7 0.36 > 3.8 > 7 1 2 acceptor 1 3 acceptor 1 5 donor 3 8 13 14 hydrophobe 3 9 15 16 hydrophobe 6 12 17 18 19 20 21 rings 6 4 5 6 7 10 11 rings > 21 > 0 > 2 > 0 > 0 > 0 > 1 > 6 > 03DF406400000001 > 91.4958 > 35.521 > 10165383 225 17609541260093173199 10871710 139 16237894225079803004 11582403 64 16229377133623116591 11725454 13 16589958664811405823 12553582 1 17836656223161025911 12592029 89 18261379044981678800 12716301 132 18049991492196229130 12730499 353 18259984843417034109 12788726 201 17473803492044703858 13009979 54 16915666869469082327 13134695 92 17682660836329928443 13140716 1 18410857702655082578 13149001 5 18193869013962488486 13380535 76 18341614862515691300 13583140 156 17241046629809309824 14251764 3 17894627045784715652 14787075 74 18126570244094164451 15309172 13 18260827150226961453 15852999 172 18339359777009722664 16752209 62 17977369857331009898 16945 1 18335985250927323566 17349148 13 18272086106635553544 1813 80 17768527188358763550 18186145 218 18408889529095654212 18219364 16 18261964040965586369 19765921 60 18341319080881500947 204376 136 18261107517012153148 20600515 1 17050746146264544393 20645477 70 18271517590546850765 21524375 3 18340758359974025404 22112679 90 17700128799166565675 22182313 1 17984164788030502454 2255824 54 18340767022791446039 22907989 373 17616542095292965124 23419403 2 17909029583009868286 23493267 7 18191307281061212688 23557571 272 16805614625110625633 23558518 356 18198081221359445544 23598288 3 17834390508222572236 23598291 2 17916031149023590801 238 59 18410290311510174615 25 1 18342173396905356252 2748010 2 18126869293976661222 298252 57 17774713285631374214 34934 24 17846779581516072041 352729 6 18196945572151010896 394222 165 18340190943059489546 404807 14 15764464928882862718 4340502 62 18336555979889269283 474 4 18411980277714178693 495365 180 17678444274194134455 633830 44 18341339915847345533 6992083 37 16767626330260539955 77492 1 17774716464239410761 81228 2 17255944092988906705 9981440 41 16334943662677463288 > 412.34 6.42 3.11 1.76 1.41 2.41 0.1 -4.56 -1.17 -2.64 0.56 1.05 0.21 0.5 > 854.526 > 235.5 > 2 5 10 $$$$