72678341 -OEChem-04252402073D 74 78 0 1 0 0 0 0 0999 V2000 -5.0485 -0.6847 0.9508 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8377 -3.7274 0.6795 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7397 6.1483 -0.7923 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1934 -0.5641 0.9753 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0956 -1.4154 0.7413 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0762 2.1929 -0.2400 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4114 -2.7679 -0.6883 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0881 -0.4102 1.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0602 -1.1419 0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3118 -0.3010 2.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4874 0.9202 0.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0399 -1.2790 1.7682 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8112 0.9446 0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1775 -1.5908 1.2977 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8048 -0.1691 0.3209 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0714 -1.8949 0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0909 2.1861 0.3539 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9385 2.9709 -0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8478 -0.6423 -0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0305 -3.0502 0.4141 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9521 0.1467 1.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7893 -0.9343 -1.4979 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9718 -3.3380 -0.7533 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4065 -2.7095 0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7352 -2.0888 -1.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3662 2.7726 0.4947 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3389 2.6335 -0.7966 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7521 4.3020 -0.5778 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5649 4.1032 0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5200 4.8553 -0.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8507 -4.0179 -1.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3309 -3.9518 -1.6211 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0057 -4.3634 -2.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3709 6.8663 -1.3257 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0172 -0.8290 -0.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9738 -2.2364 0.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3357 -1.0617 2.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4696 0.6682 2.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6627 -2.2598 2.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4845 -0.8119 2.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8051 -1.2301 2.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7058 -2.5166 1.6559 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1880 -0.3036 -0.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4431 -2.2138 -0.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4324 -0.2563 0.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1618 0.1571 -0.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4602 -3.9570 0.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6245 -2.8088 1.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2971 1.1809 1.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6758 -0.0362 2.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3710 -0.0364 -1.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1998 -1.1785 -2.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6810 -4.1237 -0.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3930 -3.7219 -1.6025 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3481 -2.3147 -2.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4227 -1.7887 -0.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2041 2.2154 0.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1448 3.2281 -1.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9536 1.7806 -1.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8501 3.2377 -0.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5986 4.8437 -0.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5513 4.5462 0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8762 -1.9355 -1.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7642 -0.4779 1.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7161 -4.8098 -0.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6799 -4.9073 -2.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9318 -3.7190 -0.7351 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5276 -3.1729 -2.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0913 -3.5917 -3.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3180 -5.3184 -2.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9463 -4.4448 -2.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0175 7.8745 -1.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1717 6.9785 -0.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7266 6.4225 -2.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 64 1 0 0 0 0 2 24 2 0 0 0 0 3 30 1 0 0 0 0 3 34 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 5 24 1 0 0 0 0 6 13 1 0 0 0 0 6 18 1 0 0 0 0 6 27 1 0 0 0 0 7 24 1 0 0 0 0 7 31 1 0 0 0 0 7 63 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 13 2 0 0 0 0 11 17 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 21 1 0 0 0 0 15 43 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 16 44 1 0 0 0 0 17 18 2 0 0 0 0 17 26 1 0 0 0 0 18 28 1 0 0 0 0 19 22 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 23 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 25 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 25 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 29 2 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 30 2 0 0 0 0 28 61 1 0 0 0 0 29 30 1 0 0 0 0 29 62 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 M END > 72678341 > 1 > 3 36 60 58 50 31 74 15 54 68 11 33 49 6 52 47 48 27 16 21 78 57 62 73 22 56 38 51 18 35 34 64 75 67 5 13 76 46 30 32 29 1 61 42 72 71 19 17 66 65 69 10 44 8 20 9 63 7 43 53 77 24 70 40 55 28 45 12 37 59 41 26 2 14 39 25 23 4 > 30 1 -0.68 10 0.21 11 -0.16 12 0.3 13 -0.33 14 0.27 15 0.48 18 -0.15 2 -0.57 21 0.28 24 0.69 26 -0.15 27 0.26 28 -0.15 29 -0.15 3 -0.36 30 0.08 31 0.3 34 0.28 4 -0.69 5 -0.66 57 0.15 6 0.05 61 0.15 62 0.15 63 0.37 64 0.4 7 -0.73 8 0.16 9 0.21 > 9.4 > 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 cation 1 7 donor 3 31 32 33 hydrophobe 4 4 8 9 10 rings 5 6 11 13 17 18 rings 6 16 19 20 22 23 25 rings 6 17 18 26 28 29 30 rings 6 5 8 11 12 13 15 rings > 34 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0454FBC500000003 > 82.5932 > 66.155 > 10411042 1 18335427837598171529 10940486 97 18343590637776889033 11069576 57 17694765720859987047 11093857 51 17039197954664985728 11477941 20 18411146840233121374 11763715 3 18336845147042027286 12788726 201 18116156567430085682 13009979 54 18059582455190960931 13540713 5 17913786169945110291 13690498 29 18341336604755192590 13757389 114 18268436728516221421 13761468 95 17391073634510022414 13911987 19 17900813860655689989 14114206 34 17894622639138194827 14114211 68 16899896389772626344 14415361 349 18058720454674320670 14790565 3 17687750441432932568 14955137 171 18262257576495171435 15064981 113 17689992341900129158 15297060 5 17404298500408642416 15705408 1 18192997238722521900 15878777 1 17463089571243447786 15968369 26 17685494647614984148 16628084 112 18265896843893606603 16994733 274 14273741703392238317 20775438 99 17764823161364961109 21033650 10 17756460092000508310 21796203 349 17902836017315456187 23576562 1 18336823191448343199 25019877 29 17835249943272529309 255183 451 18198060481168484695 3380486 145 18337126600179768120 4280585 95 18339350959537231986 46194498 28 17686869002922712287 57527358 35 15910754027192843801 6058803 2 17984436393351838499 6700243 42 17842871895942772550 70251023 43 18194963165433967131 9981440 41 17543068979134898152 > 662.17 11.06 9.23 1.66 19.42 12.28 -0.15 -15.86 -4.5 -8.53 -6.34 -0.42 -1.27 -1.1 > 1409.387 > 371.6 > 2 5 10 $$$$