189728 -OEChem-12061804013D 46 48 0 1 0 0 0 0 0999 V2000 0.3066 3.1670 -0.3355 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0702 0.4079 -0.8355 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9619 0.3791 1.4347 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0686 0.4510 0.2736 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2915 -0.6984 -0.4636 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6241 0.2768 0.4319 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7527 -2.0633 0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9405 -1.1464 0.9464 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2663 -2.2459 0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6607 1.8204 -0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2159 -0.4525 -0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4675 -0.7248 -1.9998 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1546 1.2658 1.5039 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4284 0.5610 -0.8516 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7267 0.8573 -0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1670 2.0368 -0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1358 -1.5164 -0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0986 1.0840 0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5009 -1.2877 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9811 0.0111 0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4245 -2.4604 0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3997 0.2777 0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6871 0.4293 1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3763 -2.1735 1.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3294 -2.8958 -0.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0244 -1.3185 0.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6142 -1.2382 1.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6688 -2.2830 -0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5003 -3.2156 0.5979 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1019 2.6193 0.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9916 1.9595 -1.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1751 0.2175 -2.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8363 -1.5026 -2.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4873 -0.9500 -2.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5919 1.1793 2.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2078 1.0663 1.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0934 2.3058 1.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2263 -0.1503 -1.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2381 1.5674 -1.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5056 0.4986 -0.6528 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7942 -2.5424 -0.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4873 2.0969 0.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8851 -3.4115 0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1429 -2.4343 -0.7192 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9664 -2.4634 1.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0245 0.5858 -0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 22 1 0 0 0 0 2 46 1 0 0 0 0 3 22 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 16 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 15 2 0 0 0 0 11 17 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 17 19 2 0 0 0 0 17 41 1 0 0 0 0 18 20 2 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 M END > 189728 > 0.6 > 1 > 17 1 -0.57 10 0.06 11 -0.14 15 0.09 16 0.42 17 -0.15 18 -0.15 19 -0.14 2 -0.65 20 0.09 21 0.14 22 0.63 3 -0.57 41 0.15 42 0.15 46 0.5 5 0.14 > 2 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 3 2 3 22 anion 3 6 13 14 hydrophobe 6 11 15 17 18 19 20 rings 6 4 5 10 11 15 16 rings 6 4 5 6 7 8 9 rings > 22 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 0002E52000000001 > 83.8605 > 40.689 > 10366900 7 18060411413442199585 10616163 171 18411423946374036214 10906281 52 18269286677302044165 10967382 1 18410011013781358606 11132069 177 18409166605988780835 11578080 2 17129555072974033873 12011746 2 18412261723111226813 12236239 1 17846492613460266837 12251169 10 18340495546967741427 12403814 3 18342166726942302305 12553582 1 18409443709063415076 12633257 1 18263942071432507795 12714826 92 17385439891220968727 12788726 201 18187363173680569320 12892183 10 18202007620431756555 13132413 78 18341617052664312197 13140716 1 18267869569500326249 13214271 11 18412541033123759295 13221675 6 18411699880900535070 13224815 77 18411975854314400282 13675066 3 17988646336921319498 14178342 30 18197203961504438914 14223421 5 18266179418201589926 14341114 328 18259989279669695866 14787075 74 17968383454291799410 14790565 3 18265906941619584668 15163728 17 14619690899552322737 15196674 1 18410576150015707811 15209289 33 18040999587141031747 15209294 21 17845663547138416193 15375462 189 17894906339107905346 15788980 27 16588020208273155306 1601671 61 18412832399737122100 16945 1 18410866464414869869 17349148 13 18131627894529079791 17804303 29 18342181110666600297 17980427 23 17846503621630797201 1813 80 17312831471653264454 19784866 170 18411989039621340894 200 152 18131059459918310727 20028762 73 18055639670634195239 20510252 161 18198339563526196800 21267235 1 18338247062594885267 21421861 104 17969499304123259386 21637258 2 15575009407192109209 23184049 59 18342465798679495625 23366157 5 17680426955199047044 23402539 116 18336255816982546954 23557571 272 18270976707966824886 23559900 14 18337391535501379814 2748010 2 18122065295425212885 296302 2 17060621092143004835 3286 77 18043529632268865071 335352 9 18409448081435191701 34934 24 18409161091424956523 350125 39 18266185105318116379 5104073 3 18340770355691460058 59755656 215 18338516340508138198 7097593 13 18338524135351261467 9709674 26 18196933275564742502 > 435.14 9.04 2.53 1.12 4.93 0.18 -0.13 -0.51 2.23 -0.33 -0.03 -0.56 0.02 -0.08 > 937.582 > 239.6 > 2 5 10 $$$$