60185163 -OEChem-04192416523D 59 63 0 1 0 0 0 0 0999 V2000 4.8787 -3.1411 -1.4440 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.1271 2.2659 1.6000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3848 -3.0893 0.0430 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6530 5.1915 -0.7176 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5695 -1.7963 -0.2006 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6543 -0.9403 0.5600 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3642 2.5247 0.0761 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1624 -2.7788 1.0133 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2135 -0.9353 0.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1865 -1.7423 -0.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1003 -1.4833 1.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4694 -1.4434 1.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2980 0.6042 0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5407 1.1933 0.3273 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8644 0.5363 0.5411 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6819 1.5953 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2443 -2.9962 -0.5704 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0216 2.7991 -0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5303 1.0046 1.8348 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5325 -1.8657 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0859 1.6283 -0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7046 -2.9529 -0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6108 4.0199 -0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7195 -1.3042 -0.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7296 2.8431 -0.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0014 4.0203 -0.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5725 -2.4275 -1.3208 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8224 -1.9235 -2.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1126 -2.9766 -0.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5431 -2.7930 0.9783 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8507 6.3631 -0.8492 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3125 -2.7170 -0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0761 -1.2251 -1.6634 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7233 -0.7715 1.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9736 -2.3680 1.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4801 -2.5370 1.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5149 -1.0631 2.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5007 0.8049 -0.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1410 -3.1605 -1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7963 -3.8723 -0.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1046 3.2102 0.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8171 1.0928 2.6618 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3242 0.3129 2.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6856 0.7298 0.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0117 4.9006 -0.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3628 -0.6794 -1.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3147 -0.6913 -0.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8125 2.8580 -0.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5491 2.5433 2.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9859 -3.0270 -2.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8837 -3.1053 -0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5595 -1.2727 -2.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4040 -2.7649 -2.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4594 -1.3578 -1.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1599 -3.0211 -0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0950 -2.6627 1.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5300 7.1988 -1.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3219 6.5964 0.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1731 6.2940 -1.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 29 1 0 0 0 0 2 19 1 0 0 0 0 2 49 1 0 0 0 0 3 20 2 0 0 0 0 4 26 1 0 0 0 0 4 31 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 17 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 6 20 1 0 0 0 0 7 14 1 0 0 0 0 7 18 1 0 0 0 0 7 41 1 0 0 0 0 8 22 2 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 15 19 1 0 0 0 0 15 38 1 0 0 0 0 16 18 2 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 23 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 24 1 0 0 0 0 21 25 2 0 0 0 0 21 44 1 0 0 0 0 23 26 2 0 0 0 0 23 45 1 0 0 0 0 24 27 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 30 2 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 M END > 60185163 > 1 > 1 45 55 43 37 18 56 39 9 10 25 50 46 5 36 3 57 41 19 24 13 31 58 44 15 11 4 52 27 17 48 8 7 6 32 35 47 21 42 22 29 34 12 33 23 49 30 51 14 54 20 28 38 53 2 40 26 16 > 35 1 -0.08 10 0.21 11 0.21 12 0.3 13 -0.16 14 -0.33 15 0.48 17 0.45 18 -0.15 19 0.28 2 -0.68 20 0.57 21 -0.15 22 0.2 23 -0.15 24 0.06 25 -0.15 26 0.08 29 -0.11 3 -0.57 30 0.08 31 0.28 4 -0.36 41 0.27 44 0.15 45 0.15 48 0.15 49 0.4 5 -0.69 55 0.15 56 0.15 6 -0.66 7 0.03 8 -0.57 9 0.16 > 8.2 > 14 1 2 acceptor 1 2 donor 1 28 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 cation 1 7 donor 1 8 acceptor 4 5 9 10 11 rings 5 1 8 22 29 30 rings 5 7 13 14 16 18 rings 6 16 18 21 23 25 26 rings 6 6 9 12 13 14 15 rings > 31 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03965A4B00000001 > 81.9283 > 71.23 > 10290309 65 17259347670225470626 10411042 1 18409727327123830994 10675989 125 18122909995091275077 10940486 97 18199191689812556193 1100329 8 18264780873875928865 11135926 11 18122908896143324527 11488393 25 18265055923645355283 12788726 201 17827937122117939010 13009979 54 18059859446158296579 13140716 1 18337123271437675891 13540713 5 18129957762289201377 13757389 114 17909558250528882597 138480 1 18409455795291452376 14068700 675 18202271499302573159 14508225 48 18410848829026146415 14790565 3 16680072108421505072 15021287 119 18340218397408545107 15198563 99 18267300920214825278 15439362 3 18192142918313982319 15684970 41 18122661350945113626 15961568 22 18410292511282704842 16087824 20 17905046946595989293 167882 2 18193271017065089575 16992727 255 17681823017544373269 17686467 74 18341607110728295074 18365409 1 17629757874116667201 21033648 29 13696171616898012030 2132832 1 18272086098109104347 21344244 246 18338792446031761494 21796203 349 17759853265538314097 21927370 108 18337684005146320035 23366157 5 18262811777336297024 23559900 14 18336820996014017355 23576562 1 18336544916164837013 25147074 1 18130517396443630011 255183 313 17695359074976073969 3380486 145 18050300175722454131 4066623 53 18187914071997320077 4280585 95 18338506439680183759 46194498 28 18119503635903106399 6058803 2 18200610193267876625 6700243 42 17771088007375647398 > 604.28 11.54 7.73 1.36 3.74 13.15 -0.01 -16.93 3.54 -8.38 2.86 1.22 -0.53 -2.69 > 1296.571 > 340 > 2 5 10 $$$$