56840711 -OEChem-04262401183D 47 50 0 1 0 0 0 0 0999 V2000 -3.5900 -2.3013 -1.3045 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9419 -0.2792 -1.7715 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5447 -1.9292 -1.9418 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6301 -2.1943 -1.2297 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9387 2.2099 0.1342 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3157 3.9757 0.2647 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9937 4.0115 -0.0045 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8321 -1.0292 0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5930 0.4750 -0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9592 -1.8196 -0.9039 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1481 -0.0058 -0.4607 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3289 0.3711 -0.4463 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1348 0.8736 -0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5037 -1.4050 -0.8687 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4737 1.8395 -0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3139 -1.3511 -0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5111 -1.4271 1.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7322 2.6746 0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1045 -0.3957 0.6182 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4718 2.7476 -0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1527 -1.2470 0.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7527 -0.2362 1.9585 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9150 2.5227 -0.5637 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8491 -1.9390 1.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5475 -1.4337 -1.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4491 -0.9282 2.9495 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4973 -1.7796 2.6001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0374 0.7909 -1.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1149 1.0389 0.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0143 -2.8912 -0.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3059 -1.6796 -1.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6953 0.1614 -1.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5182 -2.4185 -0.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9679 -0.7919 0.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5999 -1.0920 -1.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6985 -2.4945 1.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.2347 1.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1379 -0.8696 2.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8917 4.7963 0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5983 4.7896 0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0599 0.4208 2.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5273 3.1940 0.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1454 2.7166 -1.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2250 1.5068 -0.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6688 -2.6074 1.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1752 -0.8043 3.9931 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0393 -2.3183 3.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 25 1 0 0 0 0 3 25 1 0 0 0 0 4 14 2 0 0 0 0 5 13 1 0 0 0 0 5 18 2 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 6 39 1 0 0 0 0 7 20 1 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 13 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 14 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 19 1 0 0 0 0 12 32 1 0 0 0 0 15 18 1 0 0 0 0 15 20 2 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 27 1 0 0 0 0 24 45 1 0 0 0 0 26 27 2 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 M END > 56840711 > 0.8 > 1 2 > 30 1 -0.34 10 0.06 11 -0.12 12 0.42 13 0.03 14 0.49 15 -0.12 18 0.49 19 -0.14 2 -0.34 20 -0.04 21 -0.14 22 -0.15 23 0.14 24 -0.15 25 1.16 26 -0.15 27 -0.15 3 -0.34 39 0.4 4 -0.57 40 0.4 41 0.15 45 0.15 46 0.15 47 0.15 5 -0.62 6 -0.45 7 -0.5 9 0.14 > 3.2 > 9 1 4 acceptor 1 6 donor 1 7 donor 3 5 6 18 cation 3 8 16 17 hydrophobe 5 6 7 15 18 20 rings 6 19 21 22 24 26 27 rings 6 5 11 12 13 15 18 rings 6 8 9 10 11 13 14 rings > 27 > 1 > 0 > 0 > 0 > 0 > 1 > 34 > 0363520700000001 > 86.199 > 47.501 > 10906281 52 18124610686408463164 11578080 2 17560220540200220769 12035758 1 18193299415531406209 12156800 1 17190320476119708507 12160290 23 18120951498752294388 12293681 4 18334300838490748779 12363563 72 18335985341512215378 12422481 6 18055384395415581987 12553582 1 18267317584898780030 12788726 201 18263637364434432416 13009979 54 17487910118475202958 13134695 92 18263931118701569100 13140716 1 18411707564845486792 133893 2 17980772854176477571 13911987 19 17468206981991021500 13965767 371 17843714224311607096 14790565 3 17544219506179513493 14844126 61 18266727005452743106 14863182 85 15159309645233696291 16945 1 18052811460227748300 1813 80 18127996241549906934 19930381 70 17690545808238264647 20567600 347 17325498704820690545 21304303 282 17535161398808379044 21524375 3 17326056152799355140 23419403 2 17679868381837736595 23526113 38 17970053655224748497 23558518 356 18334008363665800500 23559900 14 17023459867463137214 2748010 2 17840609014738806038 3380486 145 18129393617654422058 3383291 50 17400928492257590891 35225 105 17171839893264651147 404807 78 17167868518482096621 469060 322 18272647965382951542 484985 159 17386580041956310066 539174 4 17770523106894740473 57527295 17 17969200365572340391 70251023 43 18410570721140408218 81228 2 18263084310170362140 9709674 26 18125723383875254348 9981440 41 17981034220580934970 > 513.01 6.43 3.99 1.94 7.08 4.26 0.83 -3.63 -0.35 -2.55 0.16 -1.66 -1.78 0.49 > 1137.914 > 277.5 > 2 5 10 $$$$