646828 -OEChem-05092422443D 40 42 0 1 0 0 0 0 0999 V2000 5.7692 0.8118 -0.2749 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0215 -1.9352 -0.1940 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2471 0.2477 0.0715 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0857 -1.0909 0.2024 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3642 -1.7106 0.3236 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4454 1.7130 0.2812 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0817 2.2632 0.7497 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1517 1.1738 0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8535 0.0138 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8790 2.4033 -1.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2264 -0.7325 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2341 1.2083 0.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1728 -1.1439 -0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9245 0.0524 -0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6508 -0.2556 0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2256 -1.1152 -0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6342 -1.4099 0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3608 0.0531 -0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0634 -0.9218 0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0965 1.1841 -0.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3670 -0.8092 0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2106 1.8790 1.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0579 2.3461 1.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8306 3.2307 0.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9746 3.4831 -0.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1459 2.2439 -1.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8390 2.0447 -1.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7387 2.1208 0.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6789 -2.0609 -0.6423 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7592 0.2241 1.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8827 0.4718 -0.6439 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7558 -2.0215 -0.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5395 -1.8945 -0.9625 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4211 -2.1728 0.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3251 -0.1825 -0.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2024 -0.4636 1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7627 -1.7594 0.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7699 2.1844 -0.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1697 -2.6786 0.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3424 -1.4516 0.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 11 2 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 4 18 1 0 0 0 0 4 21 2 0 0 0 0 5 21 1 0 0 0 0 5 39 1 0 0 0 0 5 40 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 15 1 0 0 0 0 12 14 2 0 0 0 0 12 28 1 0 0 0 0 13 16 2 0 0 0 0 13 29 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 19 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 20 2 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 M END > 646828 > 0.8 > 1 24 7 22 15 6 12 19 18 17 4 9 23 5 14 21 8 13 16 20 11 2 10 3 > 24 1 -0.08 11 0.57 12 -0.15 13 -0.15 14 0.05 15 0.06 16 -0.15 18 0.17 2 -0.57 20 -0.11 21 0.46 28 0.15 29 0.15 3 -0.48 32 0.15 38 0.15 39 0.4 4 -0.57 40 0.4 5 -0.88 6 0.3 7 0.14 8 -0.14 9 0.12 > 4.6 > 7 1 19 hydrophobe 1 2 acceptor 1 5 donor 3 4 5 21 cation 5 1 4 18 20 21 rings 5 3 6 7 8 9 rings 6 8 9 12 13 14 16 rings > 21 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0009DEAC00000001 > 53.1774 > 35.606 > 10 15 18341602772958356768 10595046 47 18334297552793671124 10906281 52 18269578137950720995 11524674 6 16558751230433289215 11963148 33 18342452677313074143 12107183 9 17614557043603541018 12166972 35 18040437702460929716 12236239 1 18187366519401446500 12403259 415 18202555190297539232 12760667 363 18413107269128127515 13073987 5 18411978036574537744 13167823 11 18334856091804987130 13288520 33 18412545405627124861 13533116 47 18333729113877424602 13685833 64 18410578422538736707 13862211 1 18343300396761689503 14251752 14 18114173117367979469 15196674 1 18411419484488344160 15849732 13 12391515291422335851 16087824 20 18338517419109892909 17492 89 18196653995448545950 17844677 252 18408891715861911076 18006028 8 18201719574682525393 19141452 34 17703508904401387671 200 152 18411135844199036005 21150785 3 17821738247522578262 21236236 1 18341333314904604681 21267235 1 18411987948979326526 21304253 13 17988929985637422417 21792934 111 18272078401126913569 22182313 1 17845664633369224078 22224240 67 16271923826818234103 2297311 6 18202293489260257068 23035841 295 18411419522794981307 23402539 116 18412541011759536751 23522609 53 18124627325027670721 23557571 272 18272658925996741524 23559900 14 18337103587391723809 23622692 88 14620796020312558081 3004659 81 18259702307171977250 335352 9 18341612655477475503 34797466 226 17775012323468200132 350125 39 18412828001458950729 4214541 1 18409448042796329364 4325135 7 18336550503642676852 4463277 17 18413390960244568449 465052 167 18342181110645553295 474229 33 18342176669628309254 5104073 3 18271520914994040952 5486654 2 18339085985529453910 559249 180 18262512573093531586 59755656 215 18341335517463549430 7495541 125 18060416945666259336 9709674 26 18339370682306753310 > 415.21 14.82 2.15 0.73 0.51 0.73 -0.04 -6.86 0.33 -0.94 -0.06 -0.1 0.2 -0.1 > 881.427 > 236.4 > 2 5 10 $$$$