53299872 -OEChem-05052413583D 45 47 0 0 0 0 0 0 0999 V2000 -2.5075 1.1615 -0.6699 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3555 0.2822 -0.3041 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 -0.5999 0.0643 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0525 -2.0530 0.2080 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2741 3.4602 -0.4781 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0792 2.5106 -0.4935 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2369 3.1784 0.6781 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6803 0.0508 -0.3686 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2622 -1.1962 -0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3807 -2.2491 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3878 -0.7982 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3805 4.1807 0.7053 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3992 0.6725 -0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6493 -1.4129 -0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9263 -3.5122 0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8941 0.5610 -0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1671 -2.6852 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3044 -3.7359 0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5134 0.7427 1.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6617 0.2759 -1.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9003 0.6393 1.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0485 0.1725 -1.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6679 0.3542 0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8166 3.3871 -1.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9029 4.4894 -0.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5287 2.6249 0.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4011 2.7953 -1.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6968 3.2249 1.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6553 2.1694 0.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2865 0.9871 -1.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0051 5.2013 0.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0560 3.9624 1.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9603 4.1391 -0.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.0670 -1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0322 1.4062 0.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3521 -0.6135 -0.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3412 -1.4171 0.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2726 -4.3513 0.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2379 -2.8566 -0.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7005 -4.7321 0.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9261 0.9634 2.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1909 0.1304 -2.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3825 0.7803 2.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6462 -0.0500 -1.9331 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7477 0.2735 0.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 1 30 1 0 0 0 0 2 8 2 0 0 0 0 2 11 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 3 37 1 0 0 0 0 4 10 1 0 0 0 0 4 11 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 12 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 10 15 2 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 16 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 17 1 0 0 0 0 14 36 1 0 0 0 0 15 18 1 0 0 0 0 15 38 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 18 2 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 19 21 1 0 0 0 0 19 41 1 0 0 0 0 20 22 2 0 0 0 0 20 42 1 0 0 0 0 21 23 2 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 M END > 53299872 > 0.8 > 1 96 77 41 40 19 84 75 93 14 92 87 56 79 71 21 69 58 44 10 27 66 43 101 100 64 59 31 12 82 6 61 16 89 32 29 22 94 78 62 35 13 54 24 81 67 98 18 76 91 26 30 70 55 17 5 34 80 28 45 63 90 60 37 83 88 99 85 25 46 95 50 72 68 36 42 51 57 8 3 39 47 9 7 4 74 2 23 52 53 15 97 38 86 11 20 33 48 73 65 49 > 30 1 -0.87 10 0.31 11 0.72 13 0.51 14 -0.15 15 -0.15 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.62 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.87 30 0.4 36 0.15 37 0.4 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 6 0.37 8 0.41 > 7 > 7 1 1 donor 1 12 hydrophobe 1 3 donor 4 2 3 4 11 cation 6 16 19 20 21 22 23 rings 6 2 4 8 9 10 11 rings 6 9 10 14 15 17 18 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 032D4AA000000001 > 69.7337 > 35.552 > 10319926 262 18268408245147378088 10411042 1 18049724324178431399 10493431 412 18338519612904121309 10595046 47 18188211030964141164 10912923 1 17748821947893727592 10937287 8 18049437042036470221 11056379 131 18409169947626727342 11059845 2 17830702424164067592 11136131 41 18044377128913458779 12107183 9 18045771292187134386 12236239 1 17313375786413754334 12390115 104 18341901732013783761 12403259 415 17988922306230167160 12788726 201 18117569628607537166 13073987 5 18336255826337126122 13140716 1 18047757284790549651 13540713 5 18192975051122196083 14565420 104 17980488858772155993 14790565 3 17834964070359933621 14866123 147 18410578396721278233 15230672 131 18191874423267393878 15778101 99 18411702050265558692 15927050 60 18268147561543565295 16087824 20 18410290316997541543 16126227 98 18340775844923810537 16990350 14 17402898821642772848 17844677 252 18337674226217462392 21033650 10 18189357744140068966 21065201 7 18411979179109652370 21236236 1 18412261740022102901 21267235 1 18044378459688941507 21304303 172 18340491183750668423 21426921 1 18409166644706868078 2297311 6 18264776621932639326 23402539 116 18265325286513760367 23522609 53 17822592559594455076 23557571 272 18271536355063911540 23559900 14 18119802771130631388 23845131 108 18192994821241508865 23929065 36 18269817852670308113 283562 15 18408879664194520283 4058900 60 17909557159998112633 5104073 3 18262507123011992826 56616090 163 18268717116924124580 5969126 39 18200864197501490695 59755656 520 18337108943258120452 77188 2 17834115625867680023 7808743 9 18337389344493195385 9658208 31 18267882583060984972 > 453.41 14.37 4.91 0.97 23.32 1.26 0.07 7.69 1.49 -13.74 0.83 1.02 0.31 -0.14 > 966.523 > 245.9 > 2 5 10 $$$$