4871 -OEChem-04242421073D 55 58 0 0 0 0 0 0 0999 V2000 -3.9139 -0.7642 -0.2723 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7045 -2.0232 0.3488 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5393 2.3853 -1.1937 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9353 1.6641 -0.8695 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5608 0.9718 2.1898 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.4051 -0.0795 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3877 -2.0637 0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5697 -0.5172 -0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5949 -1.4546 0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2003 0.7651 -0.7169 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2389 -1.0880 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3230 -3.0588 0.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1234 0.1955 -0.4259 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0183 -2.7808 0.4897 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8559 1.1241 -0.7818 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3211 -1.8292 1.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1945 -2.6179 -1.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2518 1.7612 -1.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5504 0.5640 -0.4942 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5258 -0.4774 -0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7172 2.5928 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0276 -1.6620 0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9589 -0.2480 -0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9566 2.6706 0.5892 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5855 0.2576 1.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7156 -0.5314 -1.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3536 3.5246 1.7598 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0849 1.8712 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9628 0.4788 1.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0927 -0.3102 -1.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7163 0.1947 -0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6391 -4.0488 0.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2856 -3.5255 0.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1266 -1.1345 1.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7758 -2.7605 1.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7789 -1.3695 2.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9824 -1.9161 -1.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5549 -2.7537 -1.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6619 -3.5800 -0.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8550 2.4548 -1.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0578 1.2645 -1.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9443 3.2058 0.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6382 -2.4965 0.6273 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4188 2.5272 -1.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0064 0.4833 1.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2447 -0.9244 -2.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1332 4.2351 1.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7341 2.9021 2.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5048 4.0990 2.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7905 2.5450 -0.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7989 1.1037 -0.7238 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6273 1.3518 0.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6678 -0.5357 -2.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5135 1.0616 2.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4158 0.1524 -0.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 11 1 0 0 0 0 2 22 1 0 0 0 0 3 15 1 0 0 0 0 3 44 1 0 0 0 0 4 19 2 0 0 0 0 5 29 1 0 0 0 0 5 54 1 0 0 0 0 6 31 1 0 0 0 0 6 55 1 0 0 0 0 7 12 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 12 32 1 0 0 0 0 13 15 2 0 0 0 0 13 19 1 0 0 0 0 14 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 21 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 25 45 1 0 0 0 0 26 30 2 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 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 29 31 2 0 0 0 0 30 31 1 0 0 0 0 30 53 1 0 0 0 0 M END > 4871 > 0.8 > 1 17 5 13 18 15 7 19 3 14 9 8 2 6 12 4 11 10 16 > 39 1 -0.36 10 -0.14 11 0.08 12 -0.29 13 0.09 14 -0.18 15 0.08 18 0.28 19 0.47 2 -0.16 20 -0.01 21 -0.29 22 -0.07 23 0.03 24 -0.28 25 -0.15 26 -0.15 27 0.14 28 0.14 29 0.08 3 -0.53 30 -0.15 31 0.08 32 0.15 33 0.15 4 -0.57 42 0.15 43 0.15 44 0.45 45 0.15 46 0.15 5 -0.53 53 0.15 54 0.45 55 0.45 6 -0.53 7 0.42 8 0.08 9 0.03 > 3.4 > 12 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 donor 3 24 27 28 hydrophobe 3 7 16 17 hydrophobe 6 1 7 8 9 12 14 rings 6 2 11 13 19 20 22 rings 6 23 25 26 29 30 31 rings 6 8 9 10 11 13 15 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 43 > 0000130700000001 > 96.2071 > 60.957 > 10 15 17822296742904303772 10319926 262 18340198682896758952 10411042 1 17977387458614170307 10493431 412 18265337214333889957 10906281 52 18041012734326087622 1100329 8 18409455773732739709 11135609 187 18118390767111688317 11315181 36 17895193350192088622 11445158 3 15409481311532362481 11963148 33 18114736166085992242 12236239 1 17022894667099846454 12390115 104 18340775844981027195 12403259 415 18131067160752357386 12616971 3 17167870750967688012 12788726 201 18040426707149362626 12838862 33 18261941965730678677 13140716 1 18335138725779783316 13540713 5 17969801845513773173 13782708 43 18131353020949472902 14068700 675 18265890440586731775 14294032 229 18041844995914411764 14790565 3 17761497989137102421 15021287 119 17095250215445298501 15183329 4 17822005449975031678 1577012 14 17894354372161190092 16087824 20 18261106341494322853 17844677 252 18339365266236610728 17980427 23 17894638066876604238 18603816 31 14707503520607351801 19377110 9 17676205758292328794 20642791 13 18411418410736185391 21033648 29 17845919806535776608 21130935 74 18411133624656402034 21236236 1 18408886239430280223 21267235 1 18187651361316519318 21424621 283 18128541457504676985 21756936 100 18200873977247765029 21792961 116 17917718986051794364 23522609 53 17751105607316496724 23559900 14 17972313177299987301 23569914 2 16841023288655134528 24771293 8 18114747135896020868 25147074 1 17895206544442561156 2747138 104 18264776630385573651 335352 9 18260261993288111087 3383291 50 18261957453103459315 350125 39 18334579083045657725 4073 2 18412830166491421310 484985 159 16588314933946622731 5104073 3 18335414617562545898 5171179 24 17987226919176770337 5758199 1 18269278963656980969 5969126 39 18201145672657737743 59755656 520 18338520716483349941 9896288 288 18335991917387143267 > 602.75 17.66 3.47 1.28 24.23 0.31 0.32 4.95 3.89 -8.68 0.77 0.47 0.45 -0.15 > 1330.472 > 325.5 > 2 5 10 $$$$