9548883 -OEChem-05102413203D 55 54 0 1 0 0 0 0 0999 V2000 0.4420 1.0853 1.9555 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7622 -4.3083 1.0832 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0463 -2.3457 1.9794 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8058 1.9641 1.6849 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4359 0.5751 1.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5389 1.9313 2.5481 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6918 0.5817 0.6287 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0701 3.3209 2.6766 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2578 -0.7912 0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9273 -1.5779 -0.6339 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7187 -0.7824 0.4286 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6477 -0.0455 -0.5404 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9591 -1.2651 -1.7459 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7010 -2.2945 0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6394 1.4441 -0.3508 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5307 -1.6364 -1.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8351 1.8220 -2.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8312 2.2770 -1.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6044 0.2477 -2.8392 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4790 -0.9611 -1.9595 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4353 2.2083 -1.6709 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6530 1.5068 -2.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7547 -2.9561 1.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5637 2.3654 0.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5412 2.6401 2.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6896 0.1689 2.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6927 -0.1040 1.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7757 1.5331 3.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4773 1.0807 -0.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4663 1.1939 1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6355 4.0238 3.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9731 3.2889 3.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3746 3.7088 1.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9573 -1.1684 1.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3858 -2.5646 -0.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7002 -0.3990 0.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0114 -0.5538 1.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4415 -0.3393 -1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6763 -0.3878 -0.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2147 1.0709 2.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2891 -1.8385 -2.6224 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0749 -0.2157 -2.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7044 -2.7012 0.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3816 -2.5367 -0.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3228 1.8580 0.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3401 -2.5232 -0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9097 0.7575 -2.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0832 2.3396 -2.9852 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9002 3.3433 -0.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2255 0.2560 -3.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4949 0.2008 -3.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5212 -1.3086 -1.7236 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2884 3.1318 -1.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6302 1.8727 -1.7217 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1385 -4.7285 1.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 40 1 0 0 0 0 2 23 1 0 0 0 0 2 55 1 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 10 2 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 12 1 0 0 0 0 11 14 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 15 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 16 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 23 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 18 2 0 0 0 0 15 45 1 0 0 0 0 16 20 2 0 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 21 22 2 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 M END > 9548883 > 1.6 > 2 71 74 29 95 24 32 69 56 91 22 86 85 51 20 93 82 53 94 87 35 1 46 41 48 62 98 21 84 11 64 75 6 33 92 43 7 16 38 47 37 28 80 88 99 5 79 31 49 18 25 36 59 12 97 19 61 77 72 4 78 55 83 45 60 63 15 30 67 44 65 8 81 13 73 76 10 40 26 100 39 42 57 90 101 17 23 50 3 54 96 9 70 27 68 89 34 52 66 14 58 > 29 1 -0.68 10 -0.29 12 0.14 13 0.28 14 0.06 15 -0.29 16 -0.29 17 0.28 18 -0.29 19 0.28 2 -0.65 20 -0.29 21 -0.29 22 -0.29 23 0.66 3 -0.57 34 0.15 35 0.15 40 0.4 45 0.15 46 0.15 49 0.15 52 0.15 53 0.15 54 0.15 55 0.5 6 0.28 7 0.14 9 -0.29 > 14 > 7 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 3 2 3 23 anion 4 11 12 14 15 hydrophobe 4 4 5 7 9 hydrophobe > 23 > 1 > 0 > 4 > 0 > 0 > 1 > 1 > 0091B45300000002 > 18.7894 > 35.579 > 10064457 181 17901109942630778246 10708813 3 18335152950795259423 11370993 70 17898581027037093177 11578080 2 18053349314998911485 12467345 10 18271535242551265540 12539773 59 18342460301016095515 13726171 33 17201946862174869265 14251757 17 16515678966205797733 17357779 13 17023767618823021764 19930381 70 17821727238951731271 21427221 339 18269287767621882911 35225 105 16819171834728946855 3797600 57 18130796650299665036 539174 4 18266748991157722316 > 455.72 6.38 4.13 3.18 2.41 1.5 -0.27 1.47 -0.44 -2.11 3.14 0.05 -1.18 -2.74 > 863.843 > 279 > 2 5 10 $$$$