9195126 -OEChem-04172420063D 57 60 0 0 0 0 0 0 0999 V2000 -1.0352 4.3972 0.0425 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6894 4.9323 0.1633 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1010 -1.5689 -0.3788 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4007 -0.6691 -0.1377 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8653 -1.3527 -0.0751 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6440 0.2685 0.0452 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5418 -0.6283 -1.3576 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5161 -1.3189 0.9442 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0230 -0.7836 -1.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9960 -1.4962 0.9164 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5576 -1.4493 -0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0427 -0.3369 -0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1403 -2.4845 0.6319 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3644 1.0114 -0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7440 1.2675 0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6576 -2.3954 0.6878 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5674 2.0640 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1559 -0.9870 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1562 2.5967 0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1276 3.3827 0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2358 3.6489 0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1254 -2.0514 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3937 -1.8483 -0.5691 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8065 -3.2962 0.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3333 -2.8792 -0.5706 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7462 -4.3271 0.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4201 4.9208 -1.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0097 -4.1185 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8575 5.5016 1.4601 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9735 -0.8154 -2.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7867 0.4071 -1.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7635 -0.3085 1.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8659 -2.0288 1.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7700 -1.7583 -1.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6376 -0.0120 -2.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5892 -1.2108 1.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7380 -2.5491 0.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9753 -1.6270 -1.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8634 -0.4398 -0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8021 -2.3396 1.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8487 -3.4960 0.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9812 -1.4084 1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0973 -2.5748 -0.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0575 -3.1452 1.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6377 1.8766 -0.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2202 2.8242 0.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6745 -0.8973 -1.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8340 -3.4882 0.9837 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3164 -2.7179 -1.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4953 -5.2916 0.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8952 4.1433 -1.8343 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1418 5.7253 -1.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5527 5.3314 -1.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7412 -4.9211 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2177 6.5269 1.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9039 5.5263 1.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5977 4.9353 2.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 27 1 0 0 0 0 2 21 1 0 0 0 0 2 29 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 12 2 0 0 0 0 5 18 1 0 0 0 0 6 15 1 0 0 0 0 6 18 2 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 14 17 2 0 0 0 0 15 19 2 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 20 1 0 0 0 0 17 45 1 0 0 0 0 18 22 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 20 21 2 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 47 1 0 0 0 0 24 26 2 0 0 0 0 24 48 1 0 0 0 0 25 28 2 0 0 0 0 25 49 1 0 0 0 0 26 28 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 M END > 9195126 > 0.8 > 1 14 11 21 7 3 9 8 10 20 19 13 12 15 2 4 18 22 25 16 23 17 24 6 5 > 32 1 -0.36 10 0.37 11 0.27 12 0.41 15 0.31 17 -0.15 18 0.62 19 -0.15 2 -0.36 20 0.08 21 0.08 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.28 28 -0.15 29 0.28 3 -0.81 4 -0.84 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 54 0.15 6 -0.62 7 0.27 8 0.27 9 0.37 > 7.2 > 10 1 1 acceptor 1 16 hydrophobe 1 2 acceptor 1 3 cation 3 4 5 12 cation 3 5 6 18 cation 6 14 15 17 19 20 21 rings 6 22 23 24 25 26 28 rings 6 3 4 7 8 9 10 rings 6 5 6 12 14 15 18 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 008C4E7600000001 > 114.2089 > 50.914 > 10254770 206 15597512677101841011 10411042 1 18411140195122843290 10622 236 17629175368761053543 1100329 8 18122342372055154013 11578080 2 17486178194840972162 11763715 3 18265353723903385214 11991303 11 17467083950842004061 12107183 9 18270131115438481035 12516196 113 18410012113357121386 12553582 1 18340757161831988190 12788726 201 17903349308250787274 13009979 54 17988935439770692859 13052359 8 17761770663588186252 13140716 1 18197214746404397008 13533116 47 18337396058307826755 13540713 5 17682690519840973734 13690498 29 18056486050275055078 13757389 114 17402914223995616804 13785724 45 18342187626538521143 138480 1 18411135870269487678 13911987 19 17827664722491547164 13955234 65 18267867370466306907 14114211 80 17253164523927533661 14790565 3 16682598790404764544 14866123 147 17833546795798309331 15042514 8 17979356361103890980 15420108 30 17546993591475050640 15927050 60 17908990155099652574 16087824 20 17907578026526254221 16992752 21 18267033765255691174 1813 80 18201732716744862134 19427546 20 18048041775108576526 20101258 96 18268154154323106738 20505436 4 17413318219239103303 21049683 118 8862080655205435646 21049683 271 18261683657116135206 21120745 212 18196385723522491692 2132832 1 18131079225273385387 21344244 78 18272361010185785899 21478907 32 18338516313846517778 21703447 108 18339627942405536186 22033318 11 18055949583331989987 23559900 14 18337388352930912587 23845131 108 17617374430227820603 255183 451 18342183275641731047 3091708 16 9212074018420052136 3383291 50 16824739263512512210 3421961 26 18411136969570632171 4144715 1 18115311206877590819 4409770 3 17903075530451641157 46194498 28 17531248408518322199 5309563 4 18410576149974198287 5385378 56 18124034795839651593 59025328 239 17553715820587826247 6058803 2 17987240113674947239 613672 6 18194092197405803858 6697151 62 18267277912513025767 6700243 42 17628666084333493462 70251023 43 18408044000401255283 77188 2 18411420583630498964 7970288 3 18338797805977932103 79837 15 17332523475898894952 9981440 41 17473821105420417491 > 565.14 11.8 8.25 1.03 16.58 12.21 0.09 -22 -0.86 -6.14 -1.49 0.58 0.29 1.62 > 1215.092 > 311.3 > 2 5 10 $$$$