69231596 -OEChem-04252401033D 47 49 0 0 0 0 0 0 0999 V2000 -5.5246 -0.3935 -1.5784 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5675 1.0288 -0.0216 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6518 -0.1757 -0.1307 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4726 -0.1206 0.2087 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6416 2.2354 -0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9034 0.9461 -0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7514 3.5225 -0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4464 2.2948 -1.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6565 2.4268 0.9119 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9393 -0.1564 0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5941 -1.3849 0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9929 -1.3419 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2148 1.0977 0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9157 -2.6101 0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6831 -2.5516 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6826 0.8213 0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6306 -3.8037 0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0159 -3.7741 0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4319 0.3355 -0.6925 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2951 1.0514 1.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7937 0.0796 -0.5323 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6569 0.7957 1.7713 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4062 0.3095 0.6998 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9119 -0.6323 -1.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1809 3.5995 0.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0334 3.5070 -1.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3556 4.4317 -0.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7772 2.1916 -2.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1839 1.4858 -1.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9873 3.2425 -1.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4003 1.6218 0.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1407 2.4198 1.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1983 3.3752 0.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8821 -0.8838 0.7372 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0668 1.6412 -0.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8668 1.7627 1.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1647 -2.6797 0.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7678 -2.5557 -0.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1105 -4.7525 0.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5815 -4.7014 0.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9597 0.1547 -1.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7233 1.4278 2.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1329 0.9747 2.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4586 0.1325 0.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3374 -1.0050 -2.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4436 0.2929 -1.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0650 -1.4128 -0.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 24 1 0 0 0 0 2 6 1 0 0 0 0 2 10 2 0 0 0 0 3 6 2 0 0 0 0 3 12 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 4 34 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 17 1 0 0 0 0 14 37 1 0 0 0 0 15 18 1 0 0 0 0 15 38 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 18 2 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 19 21 1 0 0 0 0 19 41 1 0 0 0 0 20 22 2 0 0 0 0 20 42 1 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 M END > 69231596 > 0.8 > 1 39 34 24 28 33 29 36 20 35 22 2 21 38 25 23 27 3 5 7 14 8 9 12 4 16 10 32 19 11 15 26 18 37 31 13 6 30 17 > 29 1 -0.36 10 0.41 12 0.31 13 0.51 14 -0.15 15 -0.15 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.62 20 -0.15 21 0.08 22 -0.15 23 -0.15 24 0.28 3 -0.62 34 0.4 37 0.15 38 0.15 39 0.15 4 -0.87 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 0.14 6 0.48 > 5 > 8 1 1 acceptor 1 4 donor 3 2 3 6 cation 3 2 4 10 cation 4 5 7 8 9 hydrophobe 6 11 12 14 15 17 18 rings 6 16 19 20 21 22 23 rings 6 2 3 6 10 11 12 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 042063EC00000001 > 90.6358 > 40.768 > 10090160 65 18410574019559097737 10411042 1 17977386028184124610 10595046 47 18342736317637953645 10693767 8 18129672885699003430 10835480 77 18334566946380806413 10912923 1 17989491801565905241 11049842 53 16125870049492366133 11135609 187 18339354271389507745 12107183 9 17694513550656023273 12236239 1 17918275333295556129 12597179 24 18187653560661210666 12616971 3 18200319814675625025 12730499 353 18335433390721749138 12788726 201 17346331362649530513 13009979 54 17629208104589209010 13140716 1 18409732893918054410 13167823 11 18201157655373601019 13533116 47 18342455929118943115 13631057 29 18055348300489930847 13911987 19 18190191271963627133 13955234 65 18410577262602038162 14528608 73 18342178899085672437 15250474 111 18201714038417381775 15537594 2 17988074612909219959 15842332 3 17915754093420275097 17138139 8 17699827799574937719 17844677 252 18338520721058093469 1813 80 17912094845724780350 18681886 176 17632857504136183566 19319366 153 18272080655868432718 19377110 9 18060419114666766683 1979834 28 18114188569985759533 20028762 73 18129372718313028767 20511986 3 17988349430375508365 20645477 70 18260822674907598551 21033648 29 17313385604692857069 21049683 118 17979326966864942864 21054139 6 18200021988267944535 21065198 48 18130509656817590841 22149856 69 18264226823880761355 2255824 54 18340211791237094722 23557571 272 16950843601069259381 23559900 14 18335704922791413850 23845131 108 18190739924133995442 23929065 36 17192898084143140168 24771293 8 18271804567872870914 25147074 1 18060424578187121641 312423 11 18201446813709207265 4015057 19 18335424539205557219 4098825 35 18336254654032944901 474 4 18338517542434154264 504579 68 18201441355217458405 5312544 6 18413107272990578279 57634706 280 17557405871821046080 6025842 7 18409726270276572151 6327066 14 17972600159032193276 67856867 119 18343016653714932841 9841814 1 18042403526478126738 > 473.1 13.49 4.1 1.23 21.59 2.57 0 -3.29 -2.86 -8.61 0.06 1.62 -0.48 -1.52 > 1018.827 > 261.3 > 2 5 10 $$$$