6437357 -OEChem-05102405383D 66 67 0 1 0 0 0 0 0999 V2000 -2.3765 -2.1093 -1.4430 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4528 0.9831 2.3892 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0606 2.5347 -1.8077 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6373 0.2333 1.4751 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0119 -2.9014 -1.7790 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0068 0.4451 0.3246 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4241 -0.8275 0.8014 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9218 -2.2699 -1.0606 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0795 0.5238 -0.8767 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1293 1.7235 -0.6337 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4869 0.9862 -1.2814 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1687 -0.3894 0.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7194 1.2803 -0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0551 1.6320 0.7803 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8063 -1.6837 0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5091 -2.0596 0.3039 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7181 1.2535 1.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1322 -1.6054 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2279 3.6649 -1.6039 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1940 -0.6103 0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5642 -2.9849 1.5515 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5697 -0.9484 0.3822 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1690 0.2323 0.8724 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7020 1.5681 -0.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1234 1.6558 2.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2919 -2.3476 -0.9563 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0805 -0.3568 2.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9799 -1.2194 -0.9975 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6717 -0.8073 -0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6881 0.4465 -0.9825 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5861 0.3057 -0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0959 0.9855 -0.6737 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4099 2.6665 0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6969 -0.0165 -1.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5352 2.3366 0.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9351 1.6288 -0.5155 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1521 0.1293 -1.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4588 1.5535 -2.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2340 0.6533 -1.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5844 2.2677 1.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8353 -2.7093 -0.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8801 -2.3580 1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4552 4.1765 -0.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1675 3.4017 -1.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4237 4.3692 -2.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5763 -3.3759 1.7019 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8825 -3.8347 1.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2715 -2.4403 2.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3691 -0.1991 1.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7097 2.0422 -1.9094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5023 2.2857 3.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5797 -1.2989 2.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9926 -0.4810 2.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2686 0.3261 3.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1067 -1.1955 -1.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8892 -1.5459 -1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8927 -0.3064 -1.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3454 1.0396 0.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1562 0.4929 0.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3573 0.2468 -1.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8570 1.7729 -0.7019 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4398 3.1380 -0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1707 3.4533 0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4078 2.2737 1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4359 -2.6796 -1.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3450 -1.8101 -0.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 28 1 0 0 0 0 2 23 1 0 0 0 0 2 25 1 0 0 0 0 3 10 1 0 0 0 0 3 19 1 0 0 0 0 4 12 1 0 0 0 0 4 27 1 0 0 0 0 5 26 2 0 0 0 0 6 17 1 0 0 0 0 6 23 2 0 0 0 0 7 18 2 0 0 0 0 7 20 1 0 0 0 0 8 26 1 0 0 0 0 8 65 1 0 0 0 0 8 66 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 34 1 0 0 0 0 10 13 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 15 2 0 0 0 0 13 14 2 0 0 0 0 13 39 1 0 0 0 0 14 17 1 0 0 0 0 14 40 1 0 0 0 0 15 26 1 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 16 41 1 0 0 0 0 17 25 2 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 23 1 0 0 0 0 20 28 2 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 29 2 0 0 0 0 22 49 1 0 0 0 0 24 30 1 0 0 0 0 24 32 1 0 0 0 0 24 33 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 29 31 1 0 0 0 0 29 56 1 0 0 0 0 30 31 2 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 M END > 6437357 > 1.2 > 10 45 71 129 112 47 70 17 64 35 22 138 118 34 50 49 116 103 105 52 3 96 83 43 44 86 31 113 134 51 26 128 133 46 127 98 11 77 32 91 99 131 117 100 76 55 95 122 74 139 19 79 109 39 78 106 123 24 53 67 124 101 65 84 121 7 75 33 5 115 132 93 1 2 29 92 130 94 48 9 80 16 41 114 73 90 25 21 57 137 6 87 27 42 13 37 63 28 97 72 81 38 8 104 69 140 66 61 56 20 68 120 30 111 23 14 40 110 88 136 107 54 135 119 15 141 36 59 60 82 62 126 85 89 108 102 18 4 125 12 58 > 40 1 -0.08 10 0.42 12 -0.06 13 -0.29 14 -0.1 15 -0.14 16 0.32 17 0.18 18 0.2 19 0.28 2 -0.08 20 0.23 22 -0.29 23 0.38 24 0.14 25 -0.11 26 0.62 27 0.28 28 -0.11 29 -0.15 3 -0.56 30 -0.29 31 -0.15 39 0.15 4 -0.36 40 0.15 42 0.15 49 0.15 5 -0.57 51 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.57 65 0.37 66 0.37 7 -0.57 8 -0.8 9 0.14 > 12 > 11 1 11 hydrophobe 1 21 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 3 24 32 33 hydrophobe 5 1 7 18 20 28 rings 5 2 6 17 23 25 rings > 33 > 2 > 1 > 4 > 0 > 0 > 1 > 4 > 006239ED0000000A > 60.2524 > 55.823 > 11146346 171 18408892850298176131 11181472 205 18408611356917619980 12838862 33 17632855352483967278 14040221 8 18260838055196263212 14117953 113 17560528321978389030 15183329 4 18342463659363782768 15274700 259 18341603769322288517 190975 80 7997969081711502949 21792934 111 17988352686024133042 21814621 53 17895768408001001251 2747138 104 13117993388839547581 3004659 81 18340492270276953152 4098825 35 18114180873678106348 4144715 1 17970636418500694611 474113 269 17560802078439730798 5223283 242 17822005372675858380 59682541 35 11746934300668134413 6086070 43 17417525930127606355 9689198 14 17312822693489288281 > 654.27 31.03 3.33 2.01 66.54 0.06 -0.89 11.69 10.17 -1.19 1.17 -2.87 0.35 0.64 > 1312.502 > 388.8 > 2 5 10 $$$$