210143 -OEChem-04252403513D 51 55 0 1 0 0 0 0 0999 V2000 -0.4738 3.8663 -0.1126 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8851 2.4614 1.0586 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2215 -1.9922 0.5382 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.6770 0.2482 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2259 0.4932 -0.0442 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5662 -0.6723 0.7384 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3276 1.7562 0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1060 -0.7744 0.4462 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4295 0.1033 -1.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1444 1.5623 -0.3395 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5977 0.8320 0.5881 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1297 -1.2478 -1.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4037 -2.3405 -0.8796 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6421 -1.9237 0.5226 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4784 -3.0549 1.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0136 -3.2305 0.8685 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9586 -0.2243 -0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9634 -1.5876 0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2335 2.0049 -0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9489 2.6549 0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1099 0.4125 -0.7112 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1573 -2.3247 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2816 -0.3400 -0.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3079 -1.6876 -0.4898 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1561 5.0054 0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6473 -0.4362 1.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7215 2.5741 -0.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3611 2.1064 1.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9549 0.8640 -2.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4526 0.0122 -2.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2442 1.6406 -1.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2800 -0.0242 0.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4720 1.0846 1.6489 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1632 -1.5290 -2.7234 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1719 -1.1762 -1.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4471 -2.5439 -1.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9958 -3.2611 -0.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5244 -2.8147 2.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9991 -4.0153 1.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5587 -3.7097 1.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0788 -3.8926 -0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4596 1.8245 -1.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6727 2.9369 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2033 2.2030 0.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1052 1.4546 -1.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1883 -3.3816 0.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1832 0.1349 -1.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2287 -2.2544 -0.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6834 5.9048 0.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 5.0218 1.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2071 4.9941 0.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 25 1 0 0 0 0 2 20 2 0 0 0 0 3 6 1 0 0 0 0 3 13 1 0 0 0 0 3 15 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 14 2 0 0 0 0 9 12 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 20 1 0 0 0 0 10 31 1 0 0 0 0 11 19 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 21 2 0 0 0 0 18 22 2 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 21 23 1 0 0 0 0 21 45 1 0 0 0 0 22 24 1 0 0 0 0 22 46 1 0 0 0 0 23 24 2 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 M END > 210143 > 0.8 > 1 2 3 > 22 1 -0.43 10 0.32 13 0.27 14 -0.18 15 0.27 16 0.18 17 -0.15 2 -0.57 20 0.66 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.28 3 -0.81 4 0.05 45 0.15 46 0.15 47 0.15 48 0.15 6 0.45 8 -0.33 > 4.4 > 9 1 19 hydrophobe 1 2 acceptor 1 3 cation 1 4 cation 5 4 8 14 17 18 rings 6 17 18 21 22 23 24 rings 6 3 5 6 9 12 13 rings 6 3 6 8 14 15 16 rings 6 4 5 6 7 8 10 rings > 25 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 000334DF00000001 > 65.1986 > 46.121 > 10498660 4 18409448093971738831 10675989 125 18118383074250137581 10906281 52 18122924267346532408 10967382 1 18336822099767371027 1100329 8 17977100489618881465 11578080 2 17387953314730428444 116883 192 18270399365293086583 12035758 1 17905604754660245896 12035759 4 18190748535379705175 12553582 1 18194703646066108401 12788726 201 18338521824263009417 13140716 1 18335138657392557747 13544592 271 18124031501409519522 13911987 19 18190747637884547404 140371 6 18124607628138462824 14178342 30 17977082588464392794 14223421 5 18341607079961188896 14787075 74 18194396925271385359 14790565 3 18263934400394933793 15081414 286 18340778147141455089 15210252 30 18113621204974646365 15230672 131 16895668265222218824 16752209 62 17980474560419039685 16945 1 18193554458878384939 19591789 44 17686619452273966179 20600515 1 18115582806964813308 20642791 13 18272091642606272505 20691752 17 18187654569704003602 20715895 44 17752177553849045365 20905425 154 18342173324091170926 21197605 99 16824751968400709619 21421861 104 18189329082905457322 22182313 1 18122084240763845194 23184049 29 18267578014166436070 2334 1 18335982060020116179 23402539 116 18268982266946329918 23558518 356 18265341616327299772 23559900 14 18338239392547919460 266924 87 18411140221224657860 2748010 2 16965206864854896211 283562 15 18410855477783402064 3178227 256 18045506563293321915 3298306 158 17186165808115650020 34934 24 18342169020571032631 350125 39 17977104557016616857 394222 165 17240756341601464056 5939293 188 18122618628741038936 6004065 56 17911223237766744575 70251023 43 18269565948391163847 7364860 26 17836364118287671365 7832392 63 17618499883341785786 81228 2 18341065071989033688 > 492.79 6.35 4.9 1.13 1.9 5.11 0.22 -1.2 1.87 0.37 -1.43 -0.53 -0.47 0.04 > 1090.276 > 259 > 2 5 10 $$$$