24816638 -OEChem-05062418173D 48 51 0 0 0 0 0 0 0999 V2000 4.8879 2.2275 -1.7849 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4305 -2.8366 -0.1667 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5933 3.0797 -0.4851 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8178 2.9392 0.4310 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5810 1.1203 -0.2066 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8819 -2.2391 -0.0475 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6837 -3.3088 -0.1859 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4347 -1.5957 0.0199 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5058 -0.8696 0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8368 -0.9440 0.9167 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7036 -0.1318 -1.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4510 0.4447 1.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3413 1.2388 -0.9743 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4482 -2.5370 -0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7682 1.6607 -0.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5215 -3.8959 -0.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8207 -4.3179 -0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8409 -1.7719 -0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9586 1.5508 0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6610 -0.5392 0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1357 0.6896 -0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9588 -0.6211 0.6507 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9338 1.8061 -0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2041 1.7259 0.3759 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7462 0.5250 0.7848 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9470 1.4597 0.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7919 3.7921 -0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1507 1.3487 1.6085 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7944 -0.3179 0.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6798 -1.4043 1.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5534 -1.5763 0.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3433 -0.7334 -1.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7424 -0.0136 -1.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4112 0.3540 1.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8060 1.0708 1.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6653 1.8897 -0.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5275 1.7198 -1.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4073 -4.5070 -0.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2059 -5.3187 -0.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0973 -0.6524 0.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1538 0.7981 -0.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3682 -1.5754 0.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7468 0.4664 1.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1900 4.2932 -1.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5328 4.5525 0.6293 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3940 2.3086 2.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0080 1.0374 1.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0111 0.6113 2.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 18 2 0 0 0 0 3 23 1 0 0 0 0 3 27 1 0 0 0 0 4 24 1 0 0 0 0 4 27 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 7 17 2 0 0 0 0 8 14 1 0 0 0 0 8 18 1 0 0 0 0 8 40 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 18 20 1 0 0 0 0 19 26 3 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 41 1 0 0 0 0 22 25 2 0 0 0 0 22 42 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 43 1 0 0 0 0 26 28 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > 24816638 > 0.8 > 1 41 45 69 66 70 85 26 65 78 79 8 40 52 34 37 20 62 88 80 12 32 73 50 53 58 68 59 63 35 87 57 15 39 36 7 24 51 71 23 16 43 13 84 6 47 18 75 61 4 28 89 11 86 82 46 55 27 42 60 31 81 72 2 54 14 49 83 56 19 21 64 9 29 76 38 67 3 17 22 48 77 10 5 44 74 33 25 30 > 32 1 -0.57 12 0.3 13 0.3 14 -0.09 15 0.74 16 -0.15 17 0.14 18 0.54 19 -0.1 2 -0.57 20 0.09 21 -0.15 22 -0.15 23 0.08 24 0.08 25 -0.15 26 -0.2 27 0.56 28 0.2 3 -0.36 38 0.15 39 0.15 4 -0.36 40 0.37 41 0.15 42 0.15 43 0.15 5 -0.66 6 0.31 7 -0.71 8 -0.49 9 0.26 > 6.8 > 11 1 1 acceptor 1 2 acceptor 1 28 hydrophobe 1 3 acceptor 1 4 acceptor 1 7 acceptor 1 8 donor 5 3 4 23 24 27 rings 5 6 7 14 16 17 rings 6 20 21 22 23 24 25 rings 6 5 9 10 11 12 13 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 017AABFE00000001 > 56.1982 > 55.979 > 10670039 82 18341325707794681066 11136131 41 18261668156426813242 11479125 193 17980497663392258161 12107183 9 18334847295965458738 12144603 126 18114459068576702104 12422481 6 17895462632162613412 12925494 130 17616818735202747057 13177829 73 18336827589188918060 14223995 32 18341886394854881888 14251764 75 18127421055651696081 14294032 229 18201437030285948931 14466204 15 18410574015643925472 14790565 3 18337115656603065052 15021287 119 17095792331108381316 15420108 30 18410564089900989270 19053607 189 18267569222680404209 19304671 126 17559687139400502373 20238998 120 17620196434485438014 21133410 127 17968949569452568125 21302155 148 18408606950555279185 21756936 100 18271236227028422934 21859007 373 18200588228883992704 23522609 53 17677342753086582668 23559900 14 17978232652258506503 245318 6 17605578727703763829 2835820 25 18057582405402283064 2838139 119 18270675480424924640 3388396 114 17118032370966056572 3459 39 18342443868508144736 4353968 344 18200866400503871598 469060 322 18049747371094190459 5047190 69 18272080652339084488 5104073 3 18115880607460122635 5219985 13 18413390947038082302 5252454 2 18202282485881164003 613672 6 10665217164295713345 6299153 45 18334571322793900914 6371009 1 18336540637807470509 6700243 42 17190143764107297526 7288768 16 18041002838890340539 7808743 9 18411138077766880259 7970288 3 9151181934533889161 9961470 85 17759804737226192669 9981440 41 18335709364051576027 > 532.83 17.28 5.04 1.06 16.72 3.33 0.04 -19.74 -5.54 -3.89 0.78 1.54 -0.44 -0.06 > 1148.103 > 289.2 > 2 5 10 $$$$