70577819 -OEChem-04192419013D 56 58 0 0 0 0 0 0 0999 V2000 -0.7665 -0.7411 -0.1498 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2786 0.7089 -0.4148 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4716 0.1158 -0.1650 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8213 -4.0322 0.3350 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8963 -4.6233 0.3560 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5478 -2.3787 0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0968 -1.0714 -0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1691 -1.7540 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5582 -1.2628 -0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1337 -3.0529 0.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5601 -3.4568 0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0139 -0.0309 -0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9170 -2.6562 0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3818 -0.3040 -0.2639 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8322 -1.6140 -0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9934 -0.3222 0.8816 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4379 -1.7398 -1.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1882 -0.3357 -0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3085 0.1414 0.8436 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7529 -1.2763 -1.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8895 1.9964 0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7051 1.4463 0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1003 2.7433 0.5257 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5571 3.9355 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8557 2.0388 -0.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0061 2.5331 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9234 4.7796 -0.9713 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8034 4.5315 0.6979 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3788 2.5851 1.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0518 3.0966 -0.8881 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6285 0.9728 -0.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -3.6694 0.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8974 -1.8292 -0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3227 0.0531 1.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1164 -2.4671 -1.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6137 0.8517 1.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4334 -1.6500 -1.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2284 1.9177 0.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3523 2.5124 -0.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8436 2.0968 0.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8724 1.4150 1.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6574 2.2378 1.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3550 -4.8783 0.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7124 2.0669 -1.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6297 4.9341 -1.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6530 5.7595 -0.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0176 4.3467 -1.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5776 5.5001 1.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5625 4.6814 -0.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2417 3.8929 1.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6161 2.1806 2.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5584 3.6220 1.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2972 2.0137 1.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7515 3.0435 -1.9399 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9898 2.5414 -0.7829 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2414 4.1485 -0.6503 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 14 1 0 0 0 0 2 21 1 0 0 0 0 3 18 1 0 0 0 0 3 22 1 0 0 0 0 4 10 1 0 0 0 0 4 43 1 0 0 0 0 5 11 2 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 16 2 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 12 14 2 0 0 0 0 12 31 1 0 0 0 0 13 15 2 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 15 33 1 0 0 0 0 16 19 1 0 0 0 0 16 34 1 0 0 0 0 17 20 2 0 0 0 0 17 35 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 23 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 25 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 24 2 0 0 0 0 23 42 1 0 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 25 26 2 0 0 0 0 25 44 1 0 0 0 0 26 29 1 0 0 0 0 26 30 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 M END > 70577819 > 1 > 1 8 15 52 47 37 60 42 19 50 26 6 2 14 40 9 43 32 33 38 56 34 17 4 45 25 54 10 18 30 57 39 23 13 24 29 46 51 16 27 59 55 3 68 61 53 22 21 49 58 62 44 12 36 28 63 64 7 31 41 65 20 67 11 5 35 66 48 > 40 1 -0.16 10 0.09 11 0.47 12 -0.15 13 -0.15 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.36 20 -0.15 21 0.42 22 0.42 23 -0.29 24 -0.28 25 -0.29 26 -0.28 27 0.14 28 0.14 29 0.14 3 -0.36 30 0.14 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.53 42 0.15 43 0.45 44 0.15 5 -0.57 6 0.09 7 0.08 8 0.05 9 0.03 > 7 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 3 24 27 28 hydrophobe 3 26 29 30 hydrophobe 6 1 6 7 8 10 11 rings 6 6 7 12 13 14 15 rings 6 9 16 17 18 19 20 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0434EE9B00000001 > 88.4292 > 50.775 > 10280341 67 18270949216156210600 10411042 1 17400361642711585803 10533779 1 18338506461298133677 10622 236 11750370309203102289 10675989 125 18123471579186677715 11135609 201 18410579462195155299 11181472 205 18187366567791305908 11408170 253 18267879443857694504 11621639 307 18268975524112316365 12124843 1 17845929620563279133 12133447 93 18339372946129455316 12888983 3 17772457135644482344 12895837 130 18343862225870909349 13540713 5 18193820584586887691 13726171 33 18408604751300052145 13878862 14 17613420166214106885 14251764 75 18338518509297310681 14790565 3 18408328791509319757 14919807 6 18341346522414435020 15152005 290 18410855438980723765 15183329 4 14332865832832000004 15198563 99 17842822589934992583 15328684 2 17823675617133942208 15347591 1 18411139112670090198 15439362 3 18339644421573019614 155225 6 18266460910912330689 15803439 3 16702015378970265775 16067689 68 12180125312002424405 16126227 98 18410576167586317793 16994733 274 18335417985239139376 19053607 189 18342727521196584032 19304671 126 17916874486831254741 19309040 13 18201151049560965463 21033648 29 18334864878875538599 21133410 127 18115868486367250540 21307412 95 9799416581938843003 23522609 53 17460042984407484436 23569914 152 17556600746622485598 23569914 2 16519319265245023517 23569943 247 8862358952861869349 255183 451 9871166355169558475 3918712 181 18267863891722950617 393628 194 18409165549427801220 397830 11 7925638748876869654 4073 2 17969503896129451522 4144715 1 18262808505241741306 4366758 26 17911244919142899073 437795 171 17972592183025022453 44802255 64 17489590116265082214 5104073 3 18041844979235728347 5776283 40 18343579651172406249 5937810 71 17988934369997373209 6201320 82 18341067267319442400 636775 72 18339921644853672192 9849439 229 18335705979886066375 9896288 288 18116434932777426626 > 588.04 24.26 6.7 0.93 30.95 2.9 0.03 45.53 0.66 -10.77 0.21 0.91 0.42 0.35 > 1253.089 > 327.1 > 2 5 10 $$$$