177990 -OEChem-04252401133D 62 64 0 0 0 0 0 0 0999 V2000 1.3846 0.5668 -0.1200 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2434 0.6566 0.4943 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3953 -1.4926 0.6507 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0175 -1.3386 0.9375 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8261 0.5715 0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3222 -0.2068 0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4249 1.8553 -0.2655 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9417 1.8233 -0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0288 -0.0427 0.5403 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7138 0.1371 -0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0509 0.6853 -0.7013 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7097 1.3900 1.6727 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0006 -0.5089 -0.7419 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5256 0.2782 0.9463 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2075 -0.4260 -1.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3003 3.0219 -0.5034 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8575 2.8937 -0.9011 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8242 -1.9735 0.9675 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8467 -0.5468 -2.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8521 -0.1501 0.8939 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5340 -0.8544 -1.3951 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3562 -0.7164 -0.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3700 0.4390 2.6522 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0196 0.8819 2.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3551 -0.5895 -2.5604 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8625 -3.3986 1.4109 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7339 -1.7815 -2.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7741 -1.1744 -0.3329 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6282 1.6161 -0.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4094 0.6751 -1.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8691 1.8953 2.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4217 2.1733 1.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6737 -0.4835 0.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4270 -1.4409 -0.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9881 2.8242 -1.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8871 3.2582 0.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7364 3.9247 -0.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7108 2.5096 -1.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3458 3.5997 -1.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2416 3.4543 -0.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1927 -0.5463 -2.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4710 0.3522 -2.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4983 -0.0430 1.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9331 -1.2949 -2.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2484 -0.0483 2.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6803 -0.3429 2.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6999 0.9890 3.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7014 1.9168 2.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7936 0.9020 2.9926 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1833 0.3001 2.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9096 -1.0532 -3.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4975 -1.2364 -2.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0006 0.3811 -2.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6578 -3.9375 0.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0855 -3.9050 1.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0538 -3.4464 2.4871 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4203 -1.7997 -1.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3310 -1.7884 -2.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1340 -2.6969 -2.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8891 -2.0221 -1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4190 -0.3585 -0.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1211 -1.5084 0.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 1 10 1 0 0 0 0 2 9 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 6 1 0 0 0 0 3 18 2 0 0 0 0 4 9 2 0 0 0 0 4 18 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 7 8 2 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 23 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 19 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 20 1 0 0 0 0 14 24 1 0 0 0 0 15 21 2 0 0 0 0 15 25 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 22 2 0 0 0 0 20 43 1 0 0 0 0 21 22 1 0 0 0 0 21 44 1 0 0 0 0 22 28 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 M END > 177990 > 0.8 > 1 6 3 9 4 7 2 8 5 > 25 1 0.33 10 -0.02 11 0.37 12 0.37 14 -0.14 15 -0.14 16 0.18 17 0.18 18 0.48 2 -0.84 20 -0.15 21 -0.15 22 -0.14 24 0.14 25 0.14 26 0.14 28 0.14 3 -0.57 4 -0.62 43 0.15 44 0.15 6 0.11 7 -0.18 8 -0.33 9 0.41 > 6 > 7 1 1 cation 1 27 hydrophobe 3 2 4 9 cation 3 3 4 18 cation 5 1 5 6 7 8 rings 6 10 14 15 20 21 22 rings 6 3 4 5 6 9 18 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0002B74600000001 > 97.1377 > 35.751 > 10366900 7 18201444666605178802 10693767 8 18340471293193437231 10906281 52 18197242337406389780 11991303 11 16732978782710344307 12011746 2 18333446526155647530 12166972 35 18343014527901780841 12553582 1 18260278438079421168 12596602 18 14836122122786176494 13140716 1 18190760793184635248 13540713 4 17752771496122749025 13583140 156 15575008281499207473 13782708 43 18059857208554298622 13911987 19 17967537878410802135 14294032 229 17825380779233075709 14790565 3 18117302296784949012 15183329 4 15647046036882729021 15420108 30 17911807873490565873 16752209 62 18113613439547031096 16945 1 18261402125930439264 17349148 13 18342745130219781193 18222031 100 18409160017662260896 20028762 73 18342730832252918047 20600515 1 18337691757894338364 20775438 99 17620166060586977831 21130935 74 17346317034707845462 22393880 68 18338217320579175397 23402539 116 18410294670606821500 23559900 14 18336276712721031372 23569943 247 18055355730293437290 23576562 1 17386571404639765327 2838139 119 15574708080650015255 3633792 109 18337099151133806965 4340502 62 15841546413968201166 460360 51 17823987942221831417 484989 97 17969223520353054131 5104073 3 16200154244354538083 563151 248 17559980774294544883 6086070 43 18128518389008334096 > 556.3 13.27 2.61 2.16 3.29 0.26 -0.13 -5.89 4.74 1.07 -0.11 1.74 -0.43 -0.8 > 1179.754 > 313.6 > 2 5 10 $$$$