54692916 -OEChem-04262417533D 53 55 0 0 0 0 0 0 0999 V2000 0.1262 1.3675 -0.2542 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6671 -2.6679 -0.3938 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1714 -2.3061 -1.1805 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0364 1.7699 1.3625 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3119 0.8760 -0.9395 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8132 -0.6523 -0.4111 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6412 -1.3003 0.8699 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7655 0.7756 -0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1149 -1.3153 -0.4718 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5193 1.4190 -0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6588 -1.4348 -0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3369 -0.7271 -0.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8418 -1.2908 0.8674 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2834 0.6176 -0.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9373 1.5552 -0.4218 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 2.8266 -0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1007 -1.5342 -0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0713 -2.0062 1.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8758 2.9486 -0.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6445 3.5849 -0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8932 -1.9694 1.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0670 -1.2120 0.5933 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5175 -0.0598 1.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7064 -1.6602 -0.5626 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6074 0.6446 0.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2468 0.1964 -0.4302 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7965 -0.9561 -1.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3275 2.1594 2.5373 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9089 0.3513 -2.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7213 -0.8673 -1.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9789 -2.3603 -0.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8117 -1.7871 0.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0577 -0.2746 1.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9294 1.1215 -0.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5286 3.3607 -0.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1396 -1.4863 2.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8318 -3.0342 1.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6742 -2.0467 2.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7903 3.5335 -0.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5905 4.6693 -0.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9865 -2.0697 2.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8548 -2.9843 0.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3089 -0.6335 1.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6382 0.7680 -0.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9797 0.2397 2.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3639 -2.5555 -1.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2433 -1.3622 -1.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4142 1.4078 3.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2856 2.4137 2.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8031 3.0716 2.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7390 1.0150 -2.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3380 -0.6420 -1.9538 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2108 0.3651 -2.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 44 1 0 0 0 0 2 11 2 0 0 0 0 3 17 2 0 0 0 0 4 25 1 0 0 0 0 4 28 1 0 0 0 0 5 26 1 0 0 0 0 5 29 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 7 17 1 0 0 0 0 7 21 1 0 0 0 0 7 43 1 0 0 0 0 8 10 1 0 0 0 0 8 15 2 0 0 0 0 9 13 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 14 1 0 0 0 0 10 16 2 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 15 19 1 0 0 0 0 15 34 1 0 0 0 0 16 20 1 0 0 0 0 16 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 20 2 0 0 0 0 19 39 1 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 21 42 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 45 1 0 0 0 0 24 27 2 0 0 0 0 24 46 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 M END > 54692916 > 1 > 1 40 41 60 66 37 59 49 61 13 28 75 67 15 31 20 32 78 84 83 9 55 42 22 56 76 74 25 58 11 80 39 68 2 69 72 65 18 81 43 10 36 46 48 29 64 82 26 4 79 38 54 45 5 19 16 44 77 57 71 47 53 21 6 52 27 70 23 51 8 14 73 50 12 63 3 33 24 17 62 35 7 30 34 > 36 1 -0.53 10 0.03 11 0.62 12 0.03 14 0.05 15 -0.15 16 -0.15 17 0.62 19 -0.15 2 -0.57 20 -0.15 21 0.44 22 -0.14 23 -0.15 24 -0.15 25 0.08 26 0.08 27 -0.15 28 0.28 29 0.28 3 -0.57 34 0.15 35 0.15 39 0.15 4 -0.36 40 0.15 43 0.37 44 0.45 45 0.15 46 0.15 47 0.15 5 -0.36 6 -0.48 7 -0.73 8 0.12 9 0.3 > 8 > 10 1 1 donor 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 6 22 23 24 25 26 27 rings 6 6 8 10 11 12 14 rings 6 8 10 15 16 19 20 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 03428C3400000001 > 95.4523 > 50.776 > 10411042 1 18050286960652241270 11089746 13 18334009484409301295 12107183 9 18338239263076623186 12633257 1 18333733494205989698 13785724 45 18122911932844419746 13878862 14 18262219102014687988 14251764 38 18342466941003932177 14739800 52 17844800589630299536 14790565 3 17904772429349636612 14848178 96 18337394945183088905 15064981 113 17704073954335406405 15183329 4 18410576171326806214 15250474 111 18201719544206193805 15537594 2 8142080966424660993 16994733 274 15937558020717603100 20028762 73 18202280265019315774 20157964 124 18411136961180826535 20511986 3 18200020889172995866 20832881 197 17967527948742053362 21033648 144 18334859454590125007 21033648 29 17022901263974168175 21315759 148 15140976061812707736 21315763 76 18409726232038487251 21421861 104 18040987471961280432 21792965 106 18334565824772798108 21859007 373 17386550380711326749 22950370 63 7925918062371888183 23559900 14 18412272735565934378 24771293 8 18273495659637231656 2838139 119 18335132060823437829 335352 9 18410858763886655222 34797466 226 14836116689093390915 350125 39 18408890659632356772 3633792 109 18410003309601988789 3680242 22 18335144133612484106 4017518 198 17489593355726212014 4058900 60 17753623631157902764 4073 2 17823420585737719522 44880168 125 14707201106899922075 5104073 3 18261119607297749394 6328613 192 18335995258976648636 6371009 1 18342730793724396865 > 557.5 16.28 3.4 1.56 12.09 1.74 -0.65 3.67 1.47 -4.4 -0.3 2.34 0.15 -2.17 > 1195.839 > 307 > 2 5 10 $$$$