219120 -OEChem-04242411373D 46 47 0 1 0 0 0 0 0999 V2000 -0.3487 0.2923 -1.9089 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7020 2.3105 -0.1738 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7008 0.8749 0.1636 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5604 0.1774 -0.4851 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0450 0.2442 -0.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2750 0.9533 0.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7192 -1.3159 -0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8710 0.9032 -0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5717 0.3202 -0.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7990 0.9943 0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2158 -2.1577 -1.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9902 1.4234 1.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.7255 1.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8506 0.9911 -1.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0881 0.3464 -0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3593 -3.5079 -0.7733 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1754 2.0797 1.4761 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4997 -3.0759 1.4427 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0358 1.6473 -0.7396 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0013 -3.9671 0.4942 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1982 2.1917 0.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6755 0.8192 1.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0791 -0.8117 0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1302 0.2733 -1.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2888 2.0118 0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2401 0.9020 1.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6155 0.3987 -1.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5795 -0.7483 0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9504 2.4338 -1.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4028 2.8051 0.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2856 -0.3872 -2.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7519 0.9311 1.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8102 2.0582 0.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5180 -1.8260 -2.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2341 1.3312 1.9134 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0162 -1.0597 1.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7533 0.5671 -2.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1229 -0.7116 0.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1820 0.4189 -1.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9528 0.8446 0.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7540 -4.2014 -1.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3054 2.4973 2.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2260 -3.4329 2.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8336 1.7320 -1.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1152 -5.0181 0.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1219 2.7006 0.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 22 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 9 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 11 2 0 0 0 0 7 13 1 0 0 0 0 8 12 2 0 0 0 0 8 14 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 15 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 16 1 0 0 0 0 11 34 1 0 0 0 0 12 17 1 0 0 0 0 12 35 1 0 0 0 0 13 18 2 0 0 0 0 13 36 1 0 0 0 0 14 19 2 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 20 2 0 0 0 0 16 41 1 0 0 0 0 17 21 2 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 19 21 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 M END > 219120 > 0.8 > 1 7 24 21 19 14 26 18 13 20 31 12 28 10 16 29 22 23 15 17 9 27 11 25 30 3 8 2 5 6 4 > 29 1 -0.68 11 -0.15 12 -0.15 13 -0.15 14 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.99 20 -0.15 21 -0.15 29 0.36 3 0.27 30 0.36 31 0.4 34 0.15 35 0.15 36 0.15 37 0.15 4 0.57 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 7 -0.14 8 -0.14 > 7 > 8 1 1 acceptor 1 1 donor 1 15 hydrophobe 1 2 cation 1 2 donor 4 5 6 9 10 hydrophobe 6 7 11 13 16 18 20 rings 6 8 12 14 17 19 21 rings > 21 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 000357F000000001 > 58.7996 > 40.597 > 10291535 26 17847064406609238112 10382601 240 17910411489074959953 10493431 412 18408887313124592416 10906281 52 18059309694718892892 11036077 3 18337112263531220314 11315181 36 17275103951625670960 11405975 8 18339921619521406720 11823591 26 18339070485024157193 12549972 3 17845079844134798368 12643181 29 18340211809287460806 12788726 201 18267289014376115091 13004483 165 17835805565943184194 13052359 8 18409169947605407371 13135754 10 17605582004806079914 13257819 101 16806712994155789045 14251740 79 18265601251342582575 14790565 3 18194965141335363408 14866123 147 18336546122180494706 15309172 13 18335140852041587797 15927050 60 18411981317270922390 17093844 174 18272086141739096912 17868525 174 17110179655380179419 200 152 11600002141963388236 20197701 30 18409449142123171891 204376 136 18335703793325699953 20681677 155 18409163321156613616 21033648 29 18336529539771051088 21524375 3 18412263904796474285 22224240 67 18411426085974618777 23419403 2 17553251711012770599 23558518 356 17899139592298604992 23559900 14 18124019394113308168 23598288 3 18195816386694043718 23728640 28 18337394936740873690 298252 57 17203322274058926437 3729539 64 17904781976904109326 3759504 43 18335140890437486321 4015057 19 17631720673553845512 4073 2 18340485665018113784 4258327 124 17969230108289593612 484985 159 16878220995393758418 5104073 3 18338226189955927032 5486654 36 18042690675227558144 559249 180 18408880738078333802 5845 1 11261000931830697959 59755656 520 18411415094451376300 633830 44 17985834730854281901 6669772 16 18341052900299877182 77188 2 17547008988937977167 81228 2 17975970183402660137 9981440 41 17632863014415519006 > 421.32 9.68 4.01 1.3 23.24 5.19 -0.02 -8.1 -0.33 -4.08 -0.81 -0.95 0.2 -0.41 > 878.887 > 238.5 > 2 5 10 $$$$