1994282 -OEChem-04242407203D 49 51 0 0 0 0 0 0 0999 V2000 -1.5013 3.1831 -0.9731 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4375 -0.0921 1.5810 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9113 1.7965 0.6842 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1922 2.7730 -1.2557 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2072 -0.2292 -0.4150 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1125 -0.7089 0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7600 0.0087 0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9798 -2.1684 -0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5495 -0.7047 1.7784 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2541 -0.0588 -0.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6821 -0.4918 0.8408 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6928 1.1163 -0.6522 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3469 1.2881 -0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4550 0.1588 0.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4659 1.7670 -0.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0840 1.9580 -0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1974 2.8375 0.6968 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8481 2.5627 0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2543 1.8474 0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9920 0.3979 0.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7516 -1.5689 -0.4182 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9730 -2.0175 -1.4723 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0929 -2.4029 0.6334 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5231 -3.3378 -1.4748 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6429 -3.7232 0.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8580 -4.1906 -0.4231 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6346 -2.2083 -1.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9427 -2.6902 -0.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2726 -2.7476 0.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6179 0.3185 2.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5333 -1.1732 1.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8539 -1.2549 2.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4483 0.9728 -0.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0454 -0.0642 -1.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1928 -0.6098 -0.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7423 -1.3690 1.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5278 1.5311 -1.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5978 -0.2394 1.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4161 2.6483 -1.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1783 2.7835 1.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4996 3.8581 0.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2373 2.1203 0.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3336 1.9324 -0.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9171 0.3218 -1.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7051 -1.3608 -2.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6943 -2.1172 1.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9113 -3.7015 -2.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9026 -4.3884 1.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5074 -5.2185 -0.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 18 1 0 0 0 0 2 20 2 0 0 0 0 3 16 1 0 0 0 0 3 18 2 0 0 0 0 4 16 2 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 14 1 0 0 0 0 11 36 1 0 0 0 0 12 15 2 0 0 0 0 12 37 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 45 1 0 0 0 0 23 25 2 0 0 0 0 23 46 1 0 0 0 0 24 26 2 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 M END > 1994282 > 0.8 > 3 10 8 37 32 17 45 28 41 34 23 6 2 9 25 7 29 1 35 12 42 44 4 26 11 20 31 43 24 21 39 40 33 48 38 27 30 5 15 18 13 14 46 22 47 36 19 16 > 33 1 -0.02 11 -0.15 12 -0.15 13 0.05 14 -0.15 15 -0.15 16 0.46 17 0.18 18 0.3 19 0.06 2 -0.57 20 0.57 21 0.12 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.57 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.41 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.55 6 0.14 7 -0.14 > 7 > 7 1 2 acceptor 1 5 donor 3 3 4 16 cation 4 6 8 9 10 hydrophobe 5 1 3 4 16 18 rings 6 21 22 23 24 25 26 rings 6 7 11 12 13 14 15 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 001E6E2A00000003 > 71.0389 > 35.52 > 10462674 125 16050364722266760062 10483366 6 18270660058009839895 11014199 57 18051408762463691110 11315621 246 18336557062252624782 11524674 6 17845366665791884589 11578080 2 17845644988542448240 12174731 88 17971173860533173066 12422481 6 18198081217122286243 12522641 33 17903634087155374037 12553582 1 18334563672613218475 12633257 1 17846789519869805113 13726171 33 17768005203719184324 14020679 6 17059506127576820689 14251757 5 18413110558830359682 14279260 333 17822571612954712658 14866123 147 18411978027362597907 15439362 3 17399794896434050525 15927050 60 17693655923249916245 16110190 28 18339651138732253456 16120349 306 18268423525844639875 16719943 64 18339359665325073571 16728300 4 18040992896104458115 19958102 18 18267018358748434334 20291156 8 18122626325501671031 20775438 99 16544911914156909479 20775530 9 18120084245759773599 229767 44 18411422769616144883 23559900 14 18341325665230727928 23728640 28 18413671322940735667 238918 7 18059864921798773279 3383291 50 18412538834628628539 338550 245 18335990762040492046 44880168 125 17416149345332245574 4573279 73 18047761687549065340 5080951 261 17607213538812743240 5085150 59 18267005181941607577 5265222 85 18339364063308891781 5364581 5 17985806341759045488 5385378 56 17910687458473666809 56633871 153 18125168383960006763 602551 16 18343577430805233880 6437827 68 18196656203230443734 70251023 43 17689710188060466339 9953998 17 18271228475187356720 > 508.39 11.58 4.82 1.26 15.01 2.71 -0.05 2.74 -2.64 -6.18 1.03 0.05 0.27 -1.01 > 1090.732 > 281.3 > 2 5 10 $$$$