634278 -OEChem-10091917033D 60 63 0 0 0 0 0 0 0999 V2000 -4.9712 3.6854 -2.4147 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4390 -5.1718 -0.5928 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4121 -1.6388 -2.7457 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1600 0.1098 0.9234 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5112 1.1476 1.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6950 0.3786 0.9978 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0459 0.8797 1.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9516 1.1163 -0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5202 -1.3772 0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8141 0.2935 2.3632 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3157 0.3748 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0339 0.9453 -0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0142 0.0624 2.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3365 1.1958 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3846 0.3129 2.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2079 0.7506 2.5665 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7399 2.6973 1.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0682 0.7619 -1.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4799 -2.2016 0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4332 2.2319 0.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8329 -1.6763 0.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2371 -0.9822 0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0355 1.1162 -0.7704 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7631 1.6460 -2.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7962 -3.5074 -0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1284 3.1160 -0.2553 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1493 -2.9821 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9545 -1.6710 -0.8563 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7529 0.4274 -1.7486 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2934 2.8231 -1.6091 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1308 -3.8978 -0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7123 -0.9663 -1.7917 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9100 0.3483 2.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4370 1.1770 2.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5886 -0.5676 3.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5286 1.1959 -1.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4496 -0.4034 3.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8313 1.6314 -0.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8892 0.0439 3.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2838 0.9656 2.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1037 -0.3148 2.8018 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7920 1.3182 3.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3807 3.1280 0.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7941 2.9721 1.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1854 3.2075 1.9178 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6383 -0.1274 -1.7567 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4304 -1.9516 0.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2954 2.5316 1.5986 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6389 -0.9822 0.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6470 -1.5417 0.8389 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1032 2.1946 -0.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8781 1.4101 -3.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9989 -4.2161 -0.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5306 4.0365 0.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1931 -3.2739 -0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9134 -2.7568 -0.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3411 0.9812 -2.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9892 3.3248 -3.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4066 -5.2669 -0.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2698 -2.5936 -2.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 1 58 1 0 0 0 0 2 31 1 0 0 0 0 2 59 1 0 0 0 0 3 32 1 0 0 0 0 3 60 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 14 2 0 0 0 0 7 15 1 0 0 0 0 8 18 2 0 0 0 0 8 20 1 0 0 0 0 9 19 2 0 0 0 0 9 21 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 22 2 0 0 0 0 11 23 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 13 15 2 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 24 1 0 0 0 0 18 46 1 0 0 0 0 19 25 1 0 0 0 0 19 47 1 0 0 0 0 20 26 2 0 0 0 0 20 48 1 0 0 0 0 21 27 2 0 0 0 0 21 49 1 0 0 0 0 22 28 1 0 0 0 0 22 50 1 0 0 0 0 23 29 2 0 0 0 0 23 51 1 0 0 0 0 24 30 2 0 0 0 0 24 52 1 0 0 0 0 25 31 2 0 0 0 0 25 53 1 0 0 0 0 26 30 1 0 0 0 0 26 54 1 0 0 0 0 27 31 1 0 0 0 0 27 55 1 0 0 0 0 28 32 2 0 0 0 0 28 56 1 0 0 0 0 29 32 1 0 0 0 0 29 57 1 0 0 0 0 M END > 634278 > 0.8 > 1 7 2 8 4 10 3 9 13 5 6 12 11 > 48 1 -0.53 11 -0.14 12 -0.15 13 -0.15 14 -0.15 15 -0.15 18 -0.15 19 -0.15 2 -0.53 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.53 30 0.08 31 0.08 32 0.08 36 0.15 37 0.15 38 0.15 39 0.15 4 0.43 46 0.15 47 0.15 48 0.15 49 0.15 5 0.29 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.45 59 0.45 6 -0.14 60 0.45 7 -0.14 8 -0.14 9 -0.14 > 5 > 9 1 1 donor 1 10 hydrophobe 1 2 donor 1 3 donor 3 5 16 17 hydrophobe 6 11 22 23 28 29 32 rings 6 6 7 12 13 14 15 rings 6 8 18 20 24 26 30 rings 6 9 19 21 25 27 31 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 0009ADA600000001 > 150.5055 > 45.673 > 10369192 42 14780423088547706454 105312 117 18335129844082379093 10764073 3 17559139712244645323 11331351 85 17912366734973003787 11621639 307 16515691056739243116 117089 54 17057279629922248638 11796584 16 18341898451149217522 11828422 8 16086984622854563605 11991303 11 18261111847004001375 12342043 65 17986682669157618682 12616971 3 15195574506655674344 12633046 712 17917441942563993992 12643181 29 18339926988167430958 12717326 150 16343151225179011079 12788726 201 17898262100779297627 13583140 156 17702653497055380432 1361 87 18059591148289053798 13617811 41 18043527420519353071 13690498 29 18337685216379493854 13761468 95 17533219657010694356 13782708 43 17774722086399548503 13944108 23 16890593443111798853 14068700 686 17835231629558748736 14347332 77 18337106890369332347 14395042 70 17618504277832665469 14910302 57 18270963560644598803 15001296 14 18268145547014194514 15131766 46 14490769973754729766 15230672 131 18192722150716166054 15361156 5 18191882329473380418 15392192 29 17343534132212643254 17349148 13 15052012364470848612 19315092 285 13325986886563771018 19958102 18 18411127044375815503 21033650 10 18113622304712763464 21223535 225 17022916648921680252 21307412 95 18058180427441159070 22393880 68 18411139143377738058 22849339 104 18410851075415179583 22907989 373 18266163097794993373 23559900 14 18202565069049127472 244849 19 17631435908125225552 24771750 20 17903912254826820967 25025965 108 16124999185245436078 27425 322 17313391067242423867 312425 83 18261121807027899244 32027 91 18200877250197506370 3388396 114 17246411258383507236 3610482 184 17240776046816401172 3729539 64 17980485563830476670 4015057 19 17131541791268842576 4058900 60 17975693884241985705 4394409 98 17759800343331821190 44062 13 18413395336621298030 46194498 28 18194969762888751608 484985 159 17845113829525936499 497634 4 17986125208214392025 508706 21 18411697712021678999 59755656 520 18058744511461261865 613672 6 17761764461608743675 633830 44 16732981990627953448 6376802 90 18341322362474366592 6608658 132 17530958069013903829 70251023 43 17973729365909976321 7399639 24 17623553659679732192 > 640.94 13.64 4.55 2.37 16.08 4 0.11 -0.52 8.16 -8.75 1.92 1.53 -1.03 3.79 > 1425.219 > 342.8 > 2 5 10 $$$$