16755649 -OEChem-04182408193D 70 74 0 1 0 0 0 0 0999 V2000 4.9337 1.4158 4.1471 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1189 -2.4907 -1.7560 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6412 0.8660 1.7555 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1019 -0.2622 -0.9712 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8158 4.3591 -2.6219 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0721 -3.5827 1.8206 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2335 0.3075 0.0202 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4290 -1.7099 -0.8612 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8668 2.5739 0.3924 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4933 4.6443 -0.4570 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1216 0.5681 -0.4526 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3936 -0.6728 -1.3324 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4780 -1.0570 -0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0841 0.7820 0.7088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8304 -1.1290 -1.4386 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9858 1.2292 0.7725 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6872 -1.7060 0.3208 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1912 3.6274 1.3439 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6849 3.0291 -0.9834 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2389 1.5428 0.5263 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8103 0.2173 1.9544 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5124 4.2403 0.9354 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3375 -2.0549 -0.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6495 -0.6242 -2.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9544 -1.2863 -0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7336 4.0382 -1.4342 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5574 -2.7563 1.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1200 1.7389 1.5896 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6917 0.4134 3.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6635 -2.4761 -0.6251 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9756 -1.0454 -2.5467 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8465 1.1742 2.8353 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0919 -1.9171 0.4197 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6951 -3.3869 1.7332 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4827 -1.9712 -1.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9622 -2.9673 1.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7745 -0.5564 -2.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8279 -0.3088 -3.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0298 0.2969 -2.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3363 -3.1034 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1663 1.4582 -1.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0556 -0.4403 -2.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2460 3.2312 2.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3827 4.3671 1.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7478 2.1856 -1.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2942 3.5140 -1.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4622 1.9905 -0.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9397 -0.4036 2.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3303 3.5196 1.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7444 5.1213 1.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7184 -2.4578 0.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2673 0.1002 -3.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5762 -3.0911 1.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1726 5.3382 -0.7538 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0158 2.3343 1.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4690 -0.0374 3.9814 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0454 -3.1971 0.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6026 -0.6427 -3.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0545 -1.5463 0.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5879 -4.2038 2.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0734 -1.6125 -2.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4775 0.7294 -3.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3097 -0.5206 -4.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9369 -0.9396 -3.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7786 1.3627 -2.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5706 0.1019 -3.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7047 0.1036 -1.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5064 -2.0648 1.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4563 -3.2465 0.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1065 -3.7087 1.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 35 1 0 0 0 0 3 16 2 0 0 0 0 4 25 1 0 0 0 0 4 37 1 0 0 0 0 5 26 2 0 0 0 0 6 36 1 0 0 0 0 6 40 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 16 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 22 1 0 0 0 0 10 26 1 0 0 0 0 10 54 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 41 1 0 0 0 0 12 15 1 0 0 0 0 12 42 1 0 0 0 0 13 17 1 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 15 23 2 0 0 0 0 15 24 1 0 0 0 0 17 25 2 0 0 0 0 17 27 1 0 0 0 0 18 22 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 26 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 28 1 0 0 0 0 20 47 1 0 0 0 0 21 29 2 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 30 1 0 0 0 0 23 51 1 0 0 0 0 24 31 2 0 0 0 0 24 52 1 0 0 0 0 25 33 1 0 0 0 0 27 34 2 0 0 0 0 27 53 1 0 0 0 0 28 32 2 0 0 0 0 28 55 1 0 0 0 0 29 32 1 0 0 0 0 29 56 1 0 0 0 0 30 35 2 0 0 0 0 30 57 1 0 0 0 0 31 35 1 0 0 0 0 31 58 1 0 0 0 0 33 36 2 0 0 0 0 33 59 1 0 0 0 0 34 36 1 0 0 0 0 34 60 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 61 1 0 0 0 0 38 62 1 0 0 0 0 38 63 1 0 0 0 0 38 64 1 0 0 0 0 39 65 1 0 0 0 0 39 66 1 0 0 0 0 39 67 1 0 0 0 0 40 68 1 0 0 0 0 40 69 1 0 0 0 0 40 70 1 0 0 0 0 M END > 16755649 > 1 > 1 29 6 22 20 14 4 28 8 19 27 21 11 7 10 18 16 13 17 12 26 15 25 3 2 9 24 23 5 > 50 1 -0.18 10 -0.73 11 0.44 12 0.39 13 0.42 14 -0.14 15 -0.14 16 0.69 17 0.09 18 0.3 19 0.36 2 -0.18 20 -0.15 21 -0.15 22 0.3 23 -0.15 24 -0.15 25 0.08 26 0.57 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.18 33 -0.15 34 -0.15 35 0.18 36 0.08 37 0.28 4 -0.36 40 0.28 47 0.15 48 0.15 5 -0.57 51 0.15 52 0.15 53 0.15 54 0.37 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.36 60 0.15 7 -0.42 8 -0.7 9 -0.66 > 9.6 > 11 1 10 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 37 38 39 hydrophobe 5 7 8 11 12 13 rings 6 14 20 21 28 29 32 rings 6 15 23 24 30 31 35 rings 6 17 25 27 33 34 36 rings 6 9 10 18 19 22 26 rings > 40 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 00FFABC100000001 > 147.1356 > 55.824 > 10165383 225 17834980580219929536 10974685 15 17901924375726005748 11297750 10 18271535242857220962 11578080 2 17917707981238631176 12160290 23 18339067182421237805 12608794 3 17275389797924632287 13540713 4 18202274772135770216 14725015 67 18341062851602347914 14955137 171 17835816561127819456 15219462 58 18267568153291263842 15361156 5 18201721730281640436 15775530 1 18200864085726923544 15815584 197 18194664076812121914 19319366 153 17401209971755206157 20600515 1 18115567340539959261 21033648 29 17916589876939751555 21639891 77 18200325299480925850 22182313 1 18340766047739021478 22223350 30 18121212079050623138 23559900 14 18409731772599390974 244849 19 18340760520269183463 3380486 145 18056457668460548039 508706 21 18339357462128033592 5171179 24 17774991359447484810 9981440 41 16983725660487661456 > 783.52 12.14 5.52 3.57 6.45 5.07 0.72 -11.26 -0.68 -5.29 0.3 2.02 0.66 7.21 > 1680.815 > 434.4 > 2 5 10 $$$$