69366617 -OEChem-04262405503D 45 48 0 1 0 0 0 0 0999 V2000 3.1725 1.9003 0.7417 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8216 -0.3026 0.5184 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5250 0.1962 -0.1228 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4302 1.6495 0.2685 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1207 -2.1359 -0.6103 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1034 -3.0486 -0.5573 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9055 1.5326 -0.3073 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2747 0.5511 0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7450 -0.7162 -0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8313 1.8938 -1.7989 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6369 -0.9102 -0.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9077 0.1188 0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5870 -1.8381 -0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6450 0.6840 0.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2246 3.2666 -1.9997 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4811 -0.4212 0.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9501 -1.6658 -0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3993 -0.9532 0.9257 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7763 1.1146 -0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2262 -3.1315 -0.7262 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7597 -1.0295 1.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1367 1.0385 0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6284 -0.0336 0.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2356 2.2294 2.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6319 0.0112 -0.6127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5009 2.2937 0.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8163 2.5633 0.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2278 1.1620 -2.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8227 1.8696 -2.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8347 3.2958 -1.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2902 3.5501 -3.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7566 4.0268 -1.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6187 -2.5209 -0.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7485 -1.7283 1.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4503 1.9667 -0.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6211 -4.1077 -0.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1417 -1.8599 1.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8140 1.8132 -0.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6874 -0.0920 1.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6512 3.2364 2.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8904 1.5309 2.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2374 2.2206 2.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6713 0.0812 -0.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3369 0.9732 -1.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5580 -0.7777 -1.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 24 1 0 0 0 0 2 16 1 0 0 0 0 2 25 1 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 27 1 0 0 0 0 5 11 2 0 0 0 0 5 20 1 0 0 0 0 6 13 1 0 0 0 0 6 20 2 0 0 0 0 7 10 1 0 0 0 0 7 26 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 10 15 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 13 17 2 0 0 0 0 14 16 2 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 17 1 0 0 0 0 17 33 1 0 0 0 0 18 21 1 0 0 0 0 18 34 1 0 0 0 0 19 22 2 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 23 2 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > 69366617 > 0.8 > 1 2 5 3 4 > 30 1 -0.36 11 0.41 12 0.1 13 0.31 14 0.08 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.47 21 -0.15 22 -0.15 23 -0.15 24 0.28 25 0.28 27 0.4 3 -0.57 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.87 5 -0.62 6 -0.62 7 0.74 8 0.1 > 4.6 > 11 1 1 acceptor 1 15 hydrophobe 1 2 acceptor 1 4 cation 1 4 donor 3 3 5 11 cation 3 5 6 20 cation 6 12 18 19 21 22 23 rings 6 3 4 7 8 9 11 rings 6 5 6 9 11 13 20 rings 6 8 9 13 14 16 17 rings > 25 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 0422735900000001 > 117.843 > 56.041 > 10 15 18337100255435904512 10165383 225 18341897415766895016 10493431 412 18198620127953815016 10906281 52 17970090901344857997 10967382 1 18342172224817095206 11578080 2 16986858276436519610 11796584 16 15574720201100257451 12011746 2 18341055142092820630 12035758 1 18271514360958265138 12236239 1 14706929527574969473 12403259 226 18120936105352070150 12403259 415 18411975866830374953 12422481 6 18266155332267302018 12633257 1 18201144525563657898 13034934 17 18335965524549065893 13140716 1 18341042029900934250 13402501 40 18336831900671737355 13583140 156 17025118970100483560 13965767 371 18267000908206730984 14178342 30 17907565179819239762 14223421 5 18119528734868751815 14790565 3 18411991268915589556 14955137 171 18262530310960492789 1601671 61 18335147487639238917 16945 1 18272645727704529102 1813 80 17167580505457028525 19591789 44 18412825763844007206 19784866 170 18335424538852382079 20028762 73 17988920128191859359 20261772 1 18410855498814775891 20600515 1 16878525465688336783 20691752 17 18116978061461219410 20739085 24 18335711554331701293 21033648 29 18343009008958483113 21197605 99 18198628924896871051 21421861 104 17461156548171077955 22122407 14 17418106403711016601 22182313 1 18263353707545809348 23184049 59 18410856581420574699 23557571 272 17822571599584078229 23558518 356 17978502362855634754 23559900 14 17969786280699880799 238 59 17763701500606631436 2748010 2 18336533915840695716 335352 9 18343864425147378766 350125 39 18411138026670546640 3524813 1 18412539899252399648 392239 28 18060142067695856315 4340502 62 18060135474783873947 465052 167 18040723579610014659 5104073 3 18270958067445030291 59755656 215 18270407092409062422 81228 2 17833526261591244058 > 482.83 9.94 3.13 1.34 3.54 0.23 0.03 -0.56 3.47 -0.84 -1.21 -0.25 -1.01 1.49 > 1063.399 > 257.2 > 2 5 10 $$$$