56337266 -OEChem-03282405153D 48 50 0 0 0 0 0 0 0999 V2000 -0.9647 -0.9700 0.3334 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0417 -3.1099 0.2128 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1383 1.1698 0.3250 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2892 1.9965 -0.2084 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3932 -0.0652 1.1234 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4606 -0.3516 0.0431 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6875 -1.0798 -0.9483 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8945 -0.3859 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3368 0.6730 0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7992 0.8813 -0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9997 1.5316 0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6244 -0.8764 1.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5577 0.0709 -1.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4453 1.6599 -0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6524 -1.4804 0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6810 -0.4536 -0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0177 -0.9102 1.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9510 0.0371 -1.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7623 1.3037 -1.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6233 1.6377 1.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7718 1.2886 0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1483 1.1823 -1.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0093 1.5162 1.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1709 -0.4900 -0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7816 0.3436 -0.6221 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0312 -0.2737 -0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9086 -1.7869 -0.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6319 -3.0585 0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1248 -1.2212 1.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0023 0.4488 -2.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7840 2.6770 -0.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5754 -1.2930 1.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4563 0.3925 -2.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2911 1.2249 -2.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0429 1.8160 2.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7088 1.0320 -1.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4899 1.5999 2.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5609 0.3249 -0.8078 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6102 -0.3731 0.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5063 -1.4428 -0.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0676 0.9423 -1.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1455 -0.4952 -0.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4044 -2.0180 -1.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5616 -1.1269 -0.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2982 -1.1914 -1.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1464 -2.8443 1.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9719 -3.7253 -0.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5654 -3.5921 0.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 15 1 0 0 0 0 2 15 2 0 0 0 0 3 21 1 0 0 0 0 3 25 1 0 0 0 0 4 10 2 0 0 0 0 5 26 2 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 15 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 7 45 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 11 14 1 0 0 0 0 11 19 2 0 0 0 0 11 20 1 0 0 0 0 12 17 1 0 0 0 0 12 29 1 0 0 0 0 13 18 2 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 16 24 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 22 1 0 0 0 0 19 34 1 0 0 0 0 20 23 2 0 0 0 0 20 35 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 27 28 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > 56337266 > 0.8 > 1 52 76 14 71 77 36 39 73 25 67 64 59 15 26 17 24 79 35 58 65 57 61 37 38 4 23 32 51 45 33 48 53 60 29 70 6 74 42 9 80 54 47 63 68 83 81 43 11 82 40 8 62 66 34 69 41 12 72 78 10 84 50 28 49 46 75 16 13 20 30 56 3 31 19 21 7 27 18 44 5 2 55 22 > 37 1 -0.24 10 0.62 11 0.03 12 -0.15 13 -0.15 14 -0.18 15 0.58 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.38 20 -0.15 21 0.08 22 -0.15 23 -0.15 24 0.14 25 0.34 26 0.57 27 0.3 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.57 45 0.37 5 -0.57 6 -0.24 7 -0.73 8 0.12 9 0.12 > 7.4 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 5 1 6 9 10 15 rings 6 11 19 20 21 22 23 rings 6 8 12 13 16 17 18 rings > 28 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 035BA37200000001 > 88.638 > 40.605 > 10119406 146 18260548935573845739 106641 1 10592041371733836309 10670039 82 18334010567485072909 10674148 151 17676483969410639408 11273773 46 18334298660225535155 11297750 10 18201710744120165184 11408170 108 17417823798741565118 11456790 92 17632307786987395771 11524674 6 17846217795498729927 117089 54 17699862718429772302 12236239 1 17240478156496231965 12592606 108 18411699915308259343 12643181 29 18410008879177688682 12741549 16 16917348125669211376 12758862 56 18261670466897074913 13540713 4 15481008705239126612 13540713 5 15431700011016835644 13668630 136 17894630370142286548 13673619 4 18413388731246816744 13685833 64 18413671322919844424 13914758 101 16773807999886650945 14202775 3 18337956796675337579 14216079 64 18412827963389560710 14251764 18 17775289386917379248 14294032 229 17677886834948648613 14347424 109 17560798870985332392 14428016 248 12035445022251884895 14856354 85 15791733044900641683 15183329 4 17531248340610688736 15230672 131 18186795889799425163 15439362 3 17615681839852572797 15510800 12 18129956594121900894 15706992 2 11095876104247294962 15849732 13 17385721430722350797 18603816 31 17632286917609721455 18643901 69 18187085035544833244 19302320 297 10663805362441152662 19315958 150 18338797940033521752 20105231 36 17894918442690093483 2026 5 18340205164530377430 21130935 74 18057602264180779507 21150785 3 15357695296947536173 21267235 1 18261115183460432176 21781051 124 17969238883218749067 21792961 116 18333167259657433317 22224240 67 14692573225636699620 23559900 14 18267861872892817849 23569917 315 18338802346844800511 23576562 1 14563396058333297294 28498 318 18409166614573518732 3004659 81 17749104525838679116 335352 9 18336827593457602869 3383291 50 18273497866512567062 4325135 7 12179838412248935307 439807 62 18408608046431270694 444769 64 18341332271312045223 5381727 24 18131634513765084519 5470011 282 17894639167179347030 5719381 82 18260825970108065642 59682541 35 10519982686483857029 59755656 215 18408601461402192255 6081469 158 18186800258334273638 6138700 20 18408041823374782863 6438161 24 18411979157560878362 > 556.36 28.41 2.48 1.11 21.93 1.59 -0.05 17.84 3.14 3.35 -0.21 0.04 -0.2 1.23 > 1163.871 > 317.5 > 2 5 10 $$$$