70168480 -OEChem-04232421593D 71 74 0 0 0 0 0 0 0999 V2000 5.1639 -0.6178 0.9043 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8339 1.0104 -1.0600 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5673 1.3609 0.1396 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1491 -1.3136 -0.2748 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3574 3.1907 -0.2982 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1451 0.7525 -0.7071 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0476 2.6251 0.4584 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.3175 2.3126 0.1430 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2571 1.0227 0.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1704 -0.3196 0.8071 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4632 2.1611 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5773 2.6943 -0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7169 0.5838 0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9070 1.1428 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8863 2.2798 0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5677 -2.6129 0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8465 3.2750 -0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4305 0.7200 0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9650 2.5333 -0.4338 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4403 0.1127 -0.7581 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5574 -3.6550 -0.8982 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1167 0.3320 0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4525 3.2126 1.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7072 1.4620 -0.5955 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0116 -5.0046 -0.4018 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7770 -0.0068 0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6338 2.2056 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8395 3.3280 1.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0942 1.5772 -0.5035 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6603 2.5103 0.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0803 -5.9123 0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3635 -5.3450 -0.4469 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5009 -7.1604 0.5622 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7842 -6.5929 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8528 -7.5007 0.5171 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0363 1.8965 -0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5253 1.7398 -0.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4798 -0.6503 1.6273 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1794 -0.2650 1.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6007 -0.4459 0.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7744 -1.0172 -1.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5771 -2.5472 0.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1040 -2.9410 1.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8982 4.3167 -0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0153 0.6320 1.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9187 3.0162 -0.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8113 0.2129 -1.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3098 -0.9561 -0.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4495 -3.7433 -1.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2070 -3.3358 -1.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9991 1.4992 -1.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8272 3.8569 1.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2879 0.7384 -1.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4661 0.4218 0.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6475 -1.0673 0.4554 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2461 0.0627 -0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7031 2.7707 0.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3635 2.6423 0.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0034 2.3599 -1.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2671 4.0590 1.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6623 0.9123 -1.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9754 -5.6578 0.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0988 -4.6456 -0.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3877 3.3259 1.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2241 -7.8670 0.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8369 -6.8579 -0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1804 -8.4723 0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4071 3.0813 0.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7960 2.3023 -1.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3198 1.8278 0.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3681 0.6898 -0.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 2 0 0 0 0 2 36 2 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 10 1 0 0 0 0 4 16 1 0 0 0 0 4 41 1 0 0 0 0 5 11 1 0 0 0 0 5 12 2 0 0 0 0 6 20 1 0 0 0 0 6 22 1 0 0 0 0 6 51 1 0 0 0 0 7 30 1 0 0 0 0 7 36 1 0 0 0 0 7 64 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 8 68 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 15 1 0 0 0 0 12 17 1 0 0 0 0 13 14 2 0 0 0 0 13 40 1 0 0 0 0 14 19 1 0 0 0 0 14 22 1 0 0 0 0 15 23 2 0 0 0 0 15 24 1 0 0 0 0 16 21 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 2 0 0 0 0 17 44 1 0 0 0 0 18 20 1 0 0 0 0 18 26 1 0 0 0 0 18 27 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 25 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 23 28 1 0 0 0 0 23 52 1 0 0 0 0 24 29 2 0 0 0 0 24 53 1 0 0 0 0 25 31 2 0 0 0 0 25 32 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 30 2 0 0 0 0 28 60 1 0 0 0 0 29 30 1 0 0 0 0 29 61 1 0 0 0 0 31 33 1 0 0 0 0 31 62 1 0 0 0 0 32 34 2 0 0 0 0 32 63 1 0 0 0 0 33 35 2 0 0 0 0 33 65 1 0 0 0 0 34 35 1 0 0 0 0 34 66 1 0 0 0 0 35 67 1 0 0 0 0 37 69 1 0 0 0 0 37 70 1 0 0 0 0 37 71 1 0 0 0 0 M END > 70168480 > 1.2 > 1 58 32 20 54 60 41 23 3 17 39 52 12 2 59 46 48 11 56 4 61 42 57 50 49 44 36 16 34 51 28 43 8 29 22 30 21 24 45 15 27 40 26 5 33 25 53 9 63 38 19 6 35 62 37 55 14 13 18 47 10 7 31 > 50 1 -0.57 10 0.45 11 0.17 12 0.14 13 -0.18 14 0.01 15 0.05 16 0.27 17 -0.11 19 -0.15 2 -0.57 20 0.3 21 0.14 22 0.62 23 -0.15 24 -0.15 25 -0.14 28 -0.15 29 -0.15 3 0.33 30 0.12 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.69 37 0.3 4 -0.9 40 0.15 41 0.36 44 0.15 46 0.15 5 -0.57 51 0.37 52 0.15 53 0.15 6 -0.73 60 0.15 61 0.15 62 0.15 63 0.15 64 0.37 65 0.15 66 0.15 67 0.15 68 0.37 7 -0.55 8 -0.73 9 -0.33 > 13 > 13 1 1 acceptor 1 2 acceptor 1 4 cation 1 4 donor 1 6 donor 1 7 donor 1 8 donor 3 18 26 27 hydrophobe 3 3 5 12 cation 5 3 5 9 11 12 rings 6 15 23 24 28 29 30 rings 6 25 31 32 33 34 35 rings 6 3 12 13 14 17 19 rings > 37 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 042EAFA000000001 > 81.7498 > 66.135 > 10050765 1 18194965377996589860 10319688 140 18194120704115863219 11135926 11 18338509756518517365 11719270 70 18338793421501235361 11991303 11 18187933914456206575 12522641 33 18342458097370812373 1361 2 18267586805917154738 13692114 37 18341320172241187337 15347591 1 18194683899030802036 15890870 6 18411134737015326229 16090146 7 18271540718671881560 16993438 75 18190463960396891307 18365409 1 18410013277287230726 18681886 176 18408880741672636529 19301679 30 17835802268394231226 19319366 153 18342449302153236757 20028762 73 18271524200222327477 22956985 138 17689711961464968419 335352 9 18408046200158376844 3383291 50 18411706478250136784 4017518 198 18409452453247746407 6679774 75 18336529539564797603 6691757 9 18343030986501217952 > 719.82 22.45 10.95 0.87 21.37 36.03 -0.03 -25.02 1.95 -16.3 -1.16 -0.23 -0.09 -0.71 > 1537.129 > 400.8 > 2 5 10 $$$$