70029123 -OEChem-04162418233D 77 80 0 1 0 0 0 0 0999 V2000 -3.4424 -0.3228 -4.3610 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3683 0.4577 0.8583 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8824 2.6114 0.8648 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1690 -2.2778 1.9537 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1562 -0.5656 0.7377 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3778 0.5668 1.6042 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2928 2.6627 0.0286 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2850 4.5243 0.4971 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3705 1.3655 -0.4126 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1771 -2.6072 0.0833 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4887 0.1218 -0.7733 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9581 0.0826 -0.8246 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0529 1.3461 -1.5019 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3713 2.6426 -1.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8541 2.5295 -1.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2645 -4.6941 1.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7573 -0.3488 0.5683 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1034 -4.0627 0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9448 0.2821 1.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3904 1.5274 0.5665 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5923 -1.8243 0.9621 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6419 -0.1253 0.5764 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0100 -2.0582 -0.9524 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6782 -0.8191 -0.7818 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3426 -4.1036 2.4201 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5823 -4.3840 0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0971 -6.2203 1.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9688 0.0823 0.6506 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7213 0.9184 0.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1764 -2.7642 -2.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4089 -0.2908 -1.8625 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9273 -2.2319 -3.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5304 -0.9902 -3.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4931 2.2642 0.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9505 0.5152 1.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4940 3.2068 0.7738 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9513 1.4579 1.5829 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7231 2.8038 1.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3124 3.3001 -1.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3605 5.4214 0.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8542 -0.7892 -1.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6358 -0.0779 -1.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5795 -0.7693 -0.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9031 1.2176 -2.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1337 1.4309 -1.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6579 2.8745 -0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7210 3.4736 -1.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5421 2.4049 -2.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3919 3.4496 -0.7851 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9538 -0.3040 -0.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0225 -4.5512 -0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8308 -4.3064 0.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7760 -0.4035 1.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6369 0.6006 2.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8104 -0.8899 1.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4067 -4.2642 2.9661 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1420 -4.5841 2.9965 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5579 -3.0312 2.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5537 -4.7060 -0.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4074 -4.9369 0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8710 -3.3317 0.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9233 -6.6815 1.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1651 -6.4818 1.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0674 -6.6734 0.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6862 -3.7095 -2.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9182 0.6642 -1.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0156 -2.7918 -4.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1438 -0.5303 1.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4875 -0.6006 1.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9084 1.1428 1.9885 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5461 3.4788 1.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2032 3.0470 -1.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2422 4.3839 -1.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4315 2.9662 -1.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0204 6.4244 0.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6019 5.4529 1.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2361 5.1999 0.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 17 1 0 0 0 0 2 22 1 0 0 0 0 3 20 2 0 0 0 0 4 21 2 0 0 0 0 5 28 1 0 0 0 0 5 69 1 0 0 0 0 6 28 2 0 0 0 0 7 34 1 0 0 0 0 7 39 1 0 0 0 0 8 36 1 0 0 0 0 8 40 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 9 20 1 0 0 0 0 10 18 1 0 0 0 0 10 21 1 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 15 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 18 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 20 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 22 24 1 0 0 0 0 22 29 1 0 0 0 0 22 55 1 0 0 0 0 23 24 2 0 0 0 0 23 30 1 0 0 0 0 24 31 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 29 34 2 0 0 0 0 29 35 1 0 0 0 0 30 32 2 0 0 0 0 30 65 1 0 0 0 0 31 33 2 0 0 0 0 31 66 1 0 0 0 0 32 33 1 0 0 0 0 32 67 1 0 0 0 0 34 36 1 0 0 0 0 35 37 2 0 0 0 0 35 68 1 0 0 0 0 36 38 2 0 0 0 0 37 38 1 0 0 0 0 37 70 1 0 0 0 0 38 71 1 0 0 0 0 39 72 1 0 0 0 0 39 73 1 0 0 0 0 39 74 1 0 0 0 0 40 75 1 0 0 0 0 40 76 1 0 0 0 0 40 77 1 0 0 0 0 M END > 70029123 > 1.2 > 6 57 83 29 43 65 69 77 50 34 80 74 55 51 25 73 79 76 49 62 44 64 58 53 71 36 68 47 70 56 35 39 61 42 66 15 84 54 59 41 52 26 45 75 67 48 82 72 9 21 78 28 81 19 37 33 40 17 32 10 8 38 60 63 22 5 11 27 4 20 18 3 24 23 13 12 30 14 16 7 46 31 2 1 > 41 1 -0.18 10 -0.48 11 0.06 12 0.3 15 0.3 17 0.34 18 0.3 19 0.06 2 -0.56 20 0.57 21 0.57 22 0.57 23 0.12 24 -0.14 28 0.66 29 -0.14 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.18 34 0.08 35 -0.15 36 0.08 37 -0.15 38 -0.15 39 0.28 4 -0.57 40 0.28 5 -0.65 6 -0.57 65 0.15 66 0.15 67 0.15 68 0.15 69 0.5 7 -0.36 70 0.15 71 0.15 8 -0.36 9 -0.66 > 11 > 13 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 5 6 28 anion 4 16 25 26 27 hydrophobe 6 23 24 30 31 32 33 rings 6 29 34 35 36 37 38 rings 6 9 11 12 13 14 15 rings 7 2 10 17 21 22 23 24 rings > 40 > 2 > 1 > 0 > 0 > 0 > 1 > 2 > 042C8F4300000006 > 146.4539 > 66.066 > 107951 10 18341910566545344439 11115154 58 17412435290360069655 11445158 3 17678459666930324230 11763715 3 17541968797333902694 12156800 1 17686668827165149783 12160290 23 18198602505971855899 131258 38 16454063695953227963 14040221 310 18055368083463062388 14790565 3 18337401435058248936 15131766 46 16735257047674469812 15815584 197 17906767750547926161 15968369 153 17915175947418795170 17980427 26 18048316652852152415 19319366 153 18268431230799807601 20101258 96 17907314490920057096 21133665 82 18055651529638954852 21756936 100 18411418401782059178 3298306 158 18198916811415196772 3388396 114 17623283184283597812 3411729 13 17980495468505362633 3552219 110 17101456052002907558 3610482 184 18117862077706166548 4015057 19 15051722089079561032 4058900 60 18195544592405255033 469060 322 16154830343569598759 508706 21 18271538575852167038 6700243 42 17406043807376070974 9896288 288 18338809931260030481 > 774 11.43 7.38 2.83 23.07 4.53 3.46 -10.82 -0.29 -9.71 -3.44 -3.1 1.61 -2.72 > 1639.061 > 432.7 > 2 5 10 $$$$