55511987 -OEChem-04262423253D 49 51 0 0 0 0 0 0 0999 V2000 -4.0835 2.0700 -0.0174 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2085 0.5423 0.0231 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9674 -1.8191 -0.2623 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6300 -2.7133 1.0550 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5453 3.2614 -0.1786 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6165 -1.6949 0.1959 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7092 1.8215 -0.1312 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7212 0.9207 0.0427 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8372 0.3923 -0.0142 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1959 -0.2247 0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7918 -0.4655 0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2200 -1.2871 0.4544 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4936 1.1119 0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0696 0.6964 0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4401 -2.0902 -0.8283 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8184 1.7710 0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1624 -1.7559 0.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0308 2.1513 -0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4535 2.0729 -0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3713 3.0928 -0.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7680 1.2421 -0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2449 -3.0536 -0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7121 2.6116 -0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6799 -3.9338 -1.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2220 0.6996 -0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1539 -0.4526 0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5279 -0.5173 0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8559 -1.8875 0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6588 -2.5623 0.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9521 -1.9642 1.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1816 -0.8525 0.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7615 -1.4390 -1.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2157 -2.8463 -0.6703 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5270 -2.6040 -1.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2993 1.7108 1.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7587 2.8291 -0.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4715 1.2816 -0.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1453 0.0854 0.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1021 4.1367 -0.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1815 -2.8125 -0.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3786 -3.5555 0.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5788 3.2540 -0.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5868 -0.5892 0.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1080 -4.8659 -1.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5373 -3.4178 -2.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7446 -4.1779 -1.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2122 0.3154 0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8412 -2.3282 0.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3924 -3.6042 0.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 19 1 0 0 0 0 2 21 1 0 0 0 0 3 17 1 0 0 0 0 3 22 1 0 0 0 0 4 17 2 0 0 0 0 5 18 2 0 0 0 0 6 26 1 0 0 0 0 6 29 1 0 0 0 0 7 25 2 0 0 0 0 8 14 1 0 0 0 0 8 18 1 0 0 0 0 8 38 1 0 0 0 0 9 21 1 0 0 0 0 9 25 1 0 0 0 0 9 43 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 11 14 2 0 0 0 0 11 17 1 0 0 0 0 12 15 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 16 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 23 1 0 0 0 0 20 39 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 47 1 0 0 0 0 28 29 2 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 M END > 55511987 > 1 > 1 41 25 43 51 27 24 4 31 55 30 21 36 56 23 11 40 53 54 9 38 20 52 32 47 29 34 2 22 42 35 57 39 37 13 44 18 59 33 16 50 10 14 49 28 46 45 7 15 48 17 12 8 58 6 19 3 5 26 > 34 1 -0.08 10 -0.18 11 -0.09 12 0.18 13 -0.14 14 0.1 16 0.18 17 0.81 18 0.71 19 -0.05 2 -0.08 20 -0.15 21 0.1 22 0.28 23 -0.15 25 0.71 26 0.05 27 -0.15 28 -0.15 29 -0.01 3 -0.43 38 0.37 39 0.15 4 -0.57 42 0.15 43 0.37 47 0.15 48 0.15 49 0.15 5 -0.57 6 -0.28 7 -0.57 8 -0.49 9 -0.49 > 10 > 10 1 15 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 5 1 10 11 13 14 rings 5 2 19 20 21 23 rings 5 6 26 27 28 29 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 19 > 034F0BB300000001 > 50.2732 > 50.747 > 10622 236 17626933528327330175 10939801 23 18339923814407618934 11135609 99 18410292489971230022 11456790 92 18059027159164147569 11524674 6 17704068482251451046 117089 54 17971486340214350243 12107183 9 18412267241700914960 12645989 146 18340768251505611671 12760667 363 18411698772704377901 13402501 40 18341897363678460054 14117953 113 18338797819294454821 14394314 77 18338238150316271721 14420673 8 18334861614763554331 14866123 147 18342173423160885679 15001296 14 18114456842918161514 15183329 4 18260828194199316538 15230672 131 18115017490273207337 15264996 19 13985755427623364175 15352257 5 18409449163967182610 15439362 3 17327452528768653189 16110190 28 18411982481559577958 16628084 112 17605830318672458002 17492 89 18047475805297189291 18603816 31 17845919793144609279 20028762 73 18411982426047243610 20721686 56 18335422399784901010 20982279 24 17459765894687796771 21130935 74 18342175595997229312 21267235 1 18334018311052235601 21304304 249 18411419544396327751 23522609 53 18121534372938520428 23559900 14 18338793524216849993 23569917 315 18410578422903344063 3004659 81 18040715857918394056 335352 9 18409167701522349013 3383291 50 18336825389955575987 373842 8 18267304219114276190 4017518 198 17917712379258931710 4073 2 18042691770502500872 5085150 59 18131348613853785863 559249 180 18410573985747738497 5718773 13 18410571807624150613 6138700 20 18408885131676792931 6437827 68 18410576175996339258 9896288 288 17915182299750026072 99344 41 18342458097919503383 999808 66 17822587070224869537 > 565.2 21.08 4.34 0.76 25.21 1.53 0.06 9.34 -1.87 -1.25 0.8 -0.44 0.4 -0.79 > 1182.476 > 321.6 > 2 5 10 $$$$