68357515 -OEChem-04192406593D 72 74 0 1 0 0 0 0 0999 V2000 -0.6740 -0.3373 0.0237 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7663 -1.6119 -1.7228 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8827 3.7632 -0.0375 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5424 2.1399 -0.7841 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4698 -3.1046 -0.2417 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4180 -1.2958 0.5644 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2536 2.0438 1.4009 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8772 -1.3991 -0.5259 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1975 0.9870 0.5012 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7400 -0.4046 2.2201 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4024 -0.3891 1.4363 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6488 -1.5792 1.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4458 0.8447 1.7453 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6905 -0.6080 0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4988 -0.4883 3.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0521 -1.7023 -0.7243 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5570 -1.5738 -0.5527 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7069 -2.2718 -0.9297 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7109 0.7009 -0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8461 -1.5121 0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7070 -2.0999 -0.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5944 -3.5043 -1.5795 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0902 2.6512 2.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1461 2.6181 0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8171 -3.3379 -1.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3309 -4.0388 -1.8351 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8124 4.3923 -1.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7032 5.6319 -1.2772 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3167 3.4059 -2.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6396 4.7835 -1.5939 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1483 -1.9213 -0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2077 -0.9122 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3010 -1.2384 0.7987 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1083 0.3626 -0.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2599 -0.2619 1.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1206 1.2674 -0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3156 0.4951 2.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1832 -1.2776 1.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3738 -1.8225 2.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0548 -2.4896 1.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3683 0.8213 1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7643 0.8813 2.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8033 -0.3635 1.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0328 -1.4453 3.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4498 -0.4263 4.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8570 0.3001 4.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6097 1.2754 0.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8416 1.3198 0.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7141 0.5574 -1.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7971 -1.0658 0.6555 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7670 -2.4923 0.8261 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9168 -1.6741 -0.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4781 -4.0555 -1.8901 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1464 2.5188 2.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8989 3.7300 2.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8475 2.2749 3.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7731 -3.7737 -1.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2408 -4.9946 -2.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7298 -0.4129 -0.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7014 6.1712 -2.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7367 5.3583 -1.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3728 6.3186 -0.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5579 3.9317 -3.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2255 2.8968 -2.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5990 2.6309 -2.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6934 5.5020 -2.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2897 3.9542 -1.8834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0900 5.2533 -0.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4144 -2.2190 1.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2958 0.6692 -1.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1312 -0.4653 1.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0935 2.2728 -0.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 17 1 0 0 0 0 2 16 2 0 0 0 0 3 24 1 0 0 0 0 3 27 1 0 0 0 0 4 24 2 0 0 0 0 5 31 2 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 7 13 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 21 1 0 0 0 0 8 31 1 0 0 0 0 8 59 1 0 0 0 0 9 35 2 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 37 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 25 2 0 0 0 0 22 26 2 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 25 26 1 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 33 69 1 0 0 0 0 34 36 2 0 0 0 0 34 70 1 0 0 0 0 35 71 1 0 0 0 0 36 72 1 0 0 0 0 M END > 68357515 > 1 > 1 42 29 48 35 24 14 26 28 23 37 25 9 16 44 50 54 18 2 49 53 32 38 36 45 13 41 7 12 46 55 20 4 15 40 6 39 51 52 30 10 31 17 19 21 22 33 5 43 11 3 27 47 34 8 > 37 1 -0.36 11 0.28 12 0.3 13 0.3 14 0.3 16 0.54 17 0.08 18 0.09 2 -0.57 21 0.12 22 -0.15 23 0.3 24 0.78 25 -0.15 26 -0.15 27 0.28 3 -0.43 31 0.54 32 0.09 33 -0.15 34 -0.15 35 0.16 36 0.16 4 -0.57 5 -0.57 53 0.15 57 0.15 58 0.15 59 0.37 6 -0.66 69 0.15 7 -0.66 70 0.15 71 0.15 72 0.15 8 -0.55 9 -0.62 > 10 > 10 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 1 9 acceptor 3 14 19 20 hydrophobe 4 27 28 29 30 hydrophobe 6 17 18 21 22 25 26 rings 6 9 32 33 34 35 36 rings > 36 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 04130D8B00000001 > 132.5833 > 50.75 > 10930396 42 18193811908546189850 10940486 97 17984415510419427422 1100329 8 17916023662384137746 11049842 53 17260172823278786177 11445158 3 18195251250819235503 11582403 64 17104251676275175648 11828532 37 17024611095246033203 12156800 1 17758350207347037560 12422481 6 18050315611877348377 12522641 126 17762335121656059463 12788726 201 18114166515623723440 13004483 165 18336823182431601332 14068700 675 17417241177832392643 14415361 192 18192684861799150960 14790565 3 18060427897373973843 14840074 17 18269009711797855442 15219462 58 17607548846324597482 16993438 75 18264199219720273892 17899979 19 18191594257917942156 18336668 15 18059010708880610515 20600515 1 18129388257519464814 20642791 178 18052263082924191510 20775438 99 17546705081357532621 21304303 282 17460584827905077953 21304303 64 18411420639649755143 238 59 15813985647832595053 3178227 256 18270694194125701371 340366 18 18196368345789295743 3493558 16 17895755084674845901 469060 322 18339092535301572986 > 691.59 9.9 6.48 2.46 11.5 8.73 1.56 -4 2.23 -2.55 -5.49 -1.7 0.39 0.26 > 1459.491 > 384.4 > 2 5 10 $$$$