73672 -OEChem-09292115353D 48 49 0 0 0 0 0 0 0999 V2000 1.5815 -0.0149 -1.9046 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0163 0.0226 1.5313 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8096 -2.4008 0.0430 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7579 2.3983 -0.0157 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9484 -0.0044 -1.6550 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4548 -0.0353 -0.7579 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3874 -0.0002 0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2162 -1.2511 -0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1981 1.2668 -0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9913 -0.0073 -0.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3418 -0.0076 1.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5852 -2.6088 0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6001 2.6119 0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8038 -0.0189 0.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9104 -0.0234 -0.7245 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3267 -0.0121 0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7765 -0.0013 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4417 -1.2039 -0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4156 1.2117 -0.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8018 -1.1931 -0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7756 1.2226 -0.4577 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4687 0.0202 -0.5976 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7911 -2.9509 1.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7280 2.9798 1.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3947 -1.1959 -1.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2082 -1.2246 0.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2145 1.2125 0.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3162 1.2638 -1.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7968 0.8551 2.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3508 0.0103 2.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8332 -0.8963 2.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2276 -3.4060 -0.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4723 -2.7775 1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6058 -2.7158 -0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5901 2.7419 1.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2044 3.4239 -0.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5802 2.7318 -0.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5877 -0.0248 1.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8640 -0.0470 -1.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3482 -2.1257 -0.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3019 2.1637 -0.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5275 0.0286 -0.8389 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1678 -3.8491 1.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8037 -3.2337 1.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3693 -2.2449 2.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0576 3.8432 1.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7287 3.3237 1.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3565 2.2725 2.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 15 1 0 0 0 0 2 16 2 0 0 0 0 3 18 1 0 0 0 0 3 23 1 0 0 0 0 4 19 1 0 0 0 0 4 24 1 0 0 0 0 5 10 2 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 39 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 13 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 14 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 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 15 2 0 0 0 0 14 38 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 M END > 73672 > 0.8 > 1 14 60 56 31 22 58 64 63 7 13 42 27 9 57 29 12 51 61 66 33 59 39 23 25 36 32 62 28 10 18 41 65 26 24 15 35 11 5 8 45 30 47 44 52 21 4 16 20 3 46 48 54 2 55 49 6 50 19 38 53 68 17 37 43 34 70 67 69 40 > 24 1 -0.02 10 0.11 14 -0.15 15 0.2 16 0.54 17 0.09 18 0.08 19 0.08 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.28 24 0.28 3 -0.36 38 0.15 39 0.37 4 -0.36 40 0.15 41 0.15 42 0.15 5 -0.41 6 -0.49 7 0.18 > 8 > 10 1 11 hydrophobe 1 12 hydrophobe 1 13 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 5 1 5 10 14 15 rings 6 17 18 19 20 21 22 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 00011FC800000001 > 85.2359 > 50.748 > 10366900 7 17846498153403680307 10595046 47 18412261757249425332 10670039 82 16845310345148862312 11405975 8 18339928125900624090 12107183 9 17762899866583206346 12166972 35 18114184133342584557 12236239 1 17748820817921540483 12596602 18 18113613525498890928 12670546 56 18260544498576716388 13167823 11 18410852140451225614 13224815 77 15913334567591032886 13533116 47 18409164390134199090 13583140 156 18131063866327987482 13911987 19 16988564653377796772 14251764 38 18272935994669744648 14341114 176 18410295826116619172 15788980 27 18187368718197926686 15961568 22 18338800125861386260 17349148 13 17603588512614199393 17844677 252 18341619209117683300 1813 80 16588026775584437974 19489759 90 18341610386996167121 19958102 18 18113889434530828159 20511986 3 17749933557500052928 20645477 70 16773525360836679502 21033648 29 17131255892496812096 21065198 57 18411138022222234766 21859007 373 17387112196978238957 23402539 116 18411975850346435557 23557571 272 18202289086671170445 23559900 14 18410292523613517392 23569943 247 17097762466360446034 2838139 119 16371273443410758141 300161 21 18114456842448656190 3004659 81 18334293141904462754 34797466 226 18059021690990667228 351380 180 18413385432136517725 3633792 109 18115293476867354335 4073 2 18114185276426065634 4214541 1 18410855421536876668 5104073 3 18409732863341281898 5283173 99 18271242720887508337 67856867 119 17970350527596444980 90127 26 18130798858260937044 9971528 1 17749109980937210316 9981440 41 18411704245215730995 > 460.47 13.64 2.76 1.29 4.71 0.05 0.14 -0.01 -0.2 -0.79 1.02 0.5 -0.02 0.13 > 963.108 > 263 > 2 5 10 $$$$