24881331 -OEChem-05122404263D 55 57 0 0 0 0 0 0 0999 V2000 -2.0900 2.7987 -0.3304 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6552 -1.6615 1.3363 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.3533 -3.0496 -0.8822 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4882 1.1339 0.0874 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.4353 -1.9927 -0.9415 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9235 -0.3843 0.1282 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5584 1.6971 0.5312 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4945 0.7547 0.5526 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2713 -0.0822 0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7064 0.4259 0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2581 1.0510 0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7186 -0.7125 0.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8139 0.5653 0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1603 -0.2405 0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7749 1.6503 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1631 -1.3674 0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7373 1.8232 -0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1533 1.8245 -0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9457 1.1445 0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7365 3.1819 -0.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3979 1.1265 0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1524 3.1832 -0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9440 3.8619 -0.5477 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6094 -0.2035 -0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6468 -1.5672 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0230 -2.7326 -0.4107 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9963 -1.5894 0.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7489 -3.9200 -0.5046 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7222 -2.7769 0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0985 -3.9421 -0.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1430 -0.5279 1.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0782 -0.8713 -0.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9078 1.2026 0.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8273 0.8869 -0.8548 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4400 1.8370 0.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4073 1.5118 -0.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6087 -1.1703 1.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5006 -1.5017 -0.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6438 0.1585 1.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6388 -0.2425 -0.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4071 0.5224 0.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2812 0.2318 -0.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4001 0.1476 0.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9258 0.0876 0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1561 3.7760 -0.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0817 3.7325 -0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9444 4.9200 -0.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9471 -0.9740 -0.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1316 -1.6966 -1.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9776 -2.7752 -0.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5191 -0.7038 0.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2640 -4.8279 -0.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7731 -2.7947 0.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6637 -4.8667 -0.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7433 -3.8035 -0.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 16 2 0 0 0 0 3 5 1 0 0 0 0 3 55 1 0 0 0 0 4 15 1 0 0 0 0 4 17 1 0 0 0 0 4 43 1 0 0 0 0 5 16 1 0 0 0 0 5 49 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 8 2 0 0 0 0 7 21 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 13 40 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 17 19 1 0 0 0 0 17 20 2 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 19 44 1 0 0 0 0 20 23 1 0 0 0 0 20 45 1 0 0 0 0 21 24 2 0 0 0 0 22 23 2 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 50 1 0 0 0 0 27 29 2 0 0 0 0 27 51 1 0 0 0 0 28 30 2 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 M END > 24881331 > 1.4 > 1 46 71 29 92 93 24 16 90 40 66 81 98 27 64 2 6 20 35 4 73 23 53 76 67 94 8 75 60 26 12 25 97 79 69 68 72 9 15 65 3 61 63 30 96 45 59 74 34 37 78 18 14 49 100 39 31 5 82 85 13 47 91 95 11 52 44 80 58 70 99 57 51 17 54 22 10 83 56 62 32 21 41 87 86 7 55 77 42 84 33 38 36 88 50 89 48 19 28 43 > 39 1 -0.57 13 0.06 14 0.06 15 0.57 16 0.57 17 0.12 18 0.05 19 -0.15 2 -0.57 20 -0.15 21 0.17 22 -0.15 23 -0.15 24 -0.3 25 -0.02 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.44 30 -0.15 4 -0.55 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.37 5 -0.39 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.4 6 0.59 7 -0.23 8 -0.42 > 12 > 9 1 1 acceptor 1 2 acceptor 1 4 donor 1 5 donor 3 10 12 14 hydrophobe 3 9 11 13 hydrophobe 5 6 7 8 21 24 rings 6 17 18 19 20 22 23 rings 6 25 26 27 28 29 30 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 017BA8B300000001 > 68.0617 > 45.671 > 10029044 110 9511458918824848895 10066227 49 18410294731643425899 10209105 3 18335699404454529963 10411042 1 18409167671621718644 11211813 74 8935002564029606323 11408170 108 18410579483670024091 11409948 8 18270948066133175538 11607047 74 18189341337376658940 11672396 167 18411416212171300423 117089 54 18337400323083445810 11761917 87 18188226350859363593 12539765 74 11386359340685376593 12592606 108 18409449180983768417 13248334 5 18193278709716572428 13692115 27 18260822658071666536 14202775 3 18261679281563299715 14216079 64 18410013221521103776 14359421 15 17749106634857689082 14428016 248 11025788792265571367 14617042 71 9295287249033715595 15152005 1 18194404377874295486 15152005 77 18342454799289993487 15198563 99 16515675616664298709 1754911 235 10881400937647486849 19301679 30 18271811160067635652 19841028 212 18410292510206629954 20165401 70 18413669123385016071 2026 5 18410011001508795663 20609170 94 18270126718221152342 20771845 140 16702307849153171244 20982279 24 17822590369387377211 21130935 74 18413672417514448296 212700 22 18334291007459003259 21315763 28 18410856595166053697 21362267 313 18059584572878973505 21895431 317 18342739598856474239 23523766 6 18333735694042213556 23523787 8 15140973833516414488 23523788 1 17488186985700345254 255183 451 18187367618961372692 2835820 83 18338518543346585686 2851757 41 18339366262495638782 3918712 181 8934705683496069086 406291 66 18411700950231340747 4403749 210 10231742415124199749 44389302 135 17989210326827227519 5718773 13 18337673014862442592 57676310 1 18201433731561948262 57676310 108 17559410063900054294 57828716 42 18412548675406187942 5937810 71 9151167628931302113 9937071 3 18408041832054479875 > 574.87 39.62 4.99 0.76 101.2 0.92 0.01 56.62 1.14 -7.91 -1.11 0.68 0.19 -0.2 > 1211.831 > 322.3 > 2 5 10 $$$$