197690 -OEChem-03292408563D 41 43 0 1 0 0 0 0 0999 V2000 -3.0226 1.7655 -1.1468 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.5798 -2.5135 -1.0820 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1929 0.2664 -0.0406 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8469 1.3853 1.9412 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4883 2.5270 -0.8900 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3986 -0.9290 1.4092 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9878 -1.6617 -0.0118 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4493 -0.3099 0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1177 -1.9257 1.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6329 -1.6168 0.9747 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8997 -0.2001 -0.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4888 0.3057 -0.4092 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2272 0.4384 0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4195 1.5964 -0.5932 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0764 0.2171 0.6487 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.1490 0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7349 2.2574 -0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7799 3.2800 -0.7093 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4338 0.9644 0.8558 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5546 0.0191 0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0075 -1.2344 -0.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3813 -2.2636 -0.7695 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8360 -3.5168 -1.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0341 -1.9031 0.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1758 -2.4206 0.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1602 -1.5907 1.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2072 -2.9741 1.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4851 -1.3087 2.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5226 0.4254 0.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2785 -0.1131 -1.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6481 -3.4310 -0.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3661 -1.2277 1.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2886 -1.6395 1.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1888 3.7179 0.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5906 2.8348 -1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3568 4.0977 -1.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1597 0.8553 -0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6716 -0.0449 1.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7261 -3.8937 -0.8572 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0871 -3.3742 -2.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0579 -4.2834 -1.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 7 1 0 0 0 0 2 31 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 19 2 0 0 0 0 5 14 2 0 0 0 0 5 17 1 0 0 0 0 6 15 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 22 3 0 0 0 0 22 23 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 M END > 197690 > 0.6 > 8 38 66 59 15 13 26 70 5 50 42 39 63 4 32 51 72 45 25 57 68 52 60 37 43 54 2 27 23 69 49 12 67 28 10 20 71 33 56 7 65 44 48 21 55 61 41 47 34 22 46 30 35 58 9 14 16 53 17 24 62 11 29 36 64 40 18 6 1 3 19 31 > 24 1 -0.08 10 0.18 11 0.18 12 -0.14 14 0.3 15 0.1 16 0.09 17 0.17 18 0.14 19 0.63 2 -0.68 20 0.48 21 -0.2 22 -0.2 23 0.2 3 -0.43 31 0.4 32 0.4 33 0.4 4 -0.57 5 -0.57 6 -0.9 7 0.28 8 -0.18 > 3.8 > 10 1 2 acceptor 1 2 donor 1 23 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 5 1 8 12 13 14 rings 6 5 13 14 15 16 17 rings 6 7 8 9 10 11 12 rings > 23 > 0 > 1 > 0 > 0 > 0 > 1 > 13 > 0003043A00000008 > 58.6471 > 50.878 > 10730089 88 18334582300097579154 11796584 16 18265607677019546594 12553582 1 17894620483597024529 12633257 1 15985097531383869548 13140716 1 17896593080609115081 13402501 40 18411704262010510702 13955234 65 17916018148268498936 14178000 29 18409731772551768772 14790565 3 17398948280363553381 14866123 147 17981613666939348432 14951699 99 10735290136221139322 15196674 1 17897156039284112017 15475509 8 18262522485783287101 15536298 74 18043806705041637089 17870717 6 18113620062697681967 193927 3 18260831548420802105 20645477 70 17970903595135514137 20871999 31 17967535662139118168 21033650 10 17241331244565265260 21267235 1 18114181990970983563 21279426 13 18114452432013245581 21307412 95 18267300919945552911 21682296 61 18272374139684934047 221490 88 17969506098555623913 22182313 1 18337653292066904728 22393880 68 17894898633905271941 23379529 103 18263370342081234123 23559900 14 18335695070236663201 25122255 55 18271814458602545374 3004659 81 18040437673065869638 335352 9 18187075170833174829 59755656 215 18188202114084838575 59755656 520 18124314896532816001 7808743 9 9510878355120518830 9709674 26 18116147960289100729 > 449.61 12.2 3.54 1.29 9.23 0.25 -0.21 13.27 3.39 2.2 1.32 0.34 0.21 2.43 > 955.325 > 253.3 > 2 5 10 $$$$