54703802 -OEChem-04262404073D 67 70 0 1 0 0 0 0 0999 V2000 -1.1039 -6.0154 -0.8238 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8687 0.8167 0.6430 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0016 1.5671 -1.3624 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4385 1.1064 -2.1842 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8240 0.4766 1.9697 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1685 2.3233 0.4437 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7513 0.0504 0.0579 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7250 1.9194 0.3730 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5426 0.8464 0.4105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0903 1.4411 0.3897 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7220 -0.8860 0.6414 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4831 1.8068 -0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1369 -0.6005 0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3974 -0.2682 0.5108 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6070 0.7014 -0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0239 -1.6998 0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8673 1.1267 -0.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7663 1.0144 0.8625 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5530 1.2916 -1.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0366 -2.1138 -1.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 -2.6026 1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6171 2.5054 -0.8919 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5732 2.2096 -1.6831 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8676 2.2505 1.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3804 -3.4306 -1.4572 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6036 -3.9193 0.8985 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6639 -4.3332 -0.4323 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1968 1.0380 0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6747 3.4664 -1.3598 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1159 1.5372 0.7918 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1866 0.6485 1.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4431 0.2072 0.6643 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7826 0.1739 0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1786 1.4860 0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7621 -6.1415 -0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6301 1.0102 1.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0685 1.5865 1.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4155 2.1916 -0.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5104 -1.9240 0.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7105 -0.8321 1.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7283 2.8345 0.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4683 1.7961 -1.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1905 -0.8105 -0.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -1.2865 0.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4095 -0.1649 1.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1934 -1.4422 -1.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2155 -2.2960 2.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4878 2.6624 -2.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0104 3.3355 1.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6574 1.9537 2.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4191 -3.7360 -2.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8135 -4.6070 1.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3646 0.4285 -0.7372 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3216 2.0969 -0.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6266 2.9585 -1.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3979 3.9264 -2.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8142 4.2936 -0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2595 1.6442 -2.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0194 1.2371 2.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0616 -0.4038 1.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2146 0.8052 0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7984 -0.6347 0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3841 -0.6972 -0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0969 1.9651 -0.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7151 -6.0579 0.9924 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4125 -5.3576 -0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1913 -7.1142 -0.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 1 35 1 0 0 0 0 2 17 1 0 0 0 0 2 28 1 0 0 0 0 3 17 2 0 0 0 0 4 19 1 0 0 0 0 4 58 1 0 0 0 0 5 18 2 0 0 0 0 6 30 1 0 0 0 0 6 34 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 8 18 1 0 0 0 0 8 22 1 0 0 0 0 8 24 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 17 1 0 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 13 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 45 1 0 0 0 0 15 18 1 0 0 0 0 15 19 2 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 19 23 1 0 0 0 0 20 25 1 0 0 0 0 20 46 1 0 0 0 0 21 26 2 0 0 0 0 21 47 1 0 0 0 0 22 23 2 0 0 0 0 22 29 1 0 0 0 0 23 48 1 0 0 0 0 24 30 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 27 2 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 28 31 1 0 0 0 0 28 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 30 32 2 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 33 1 0 0 0 0 32 62 1 0 0 0 0 33 34 2 0 0 0 0 33 63 1 0 0 0 0 34 64 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 M END > 54703802 > 1 > 1 68 97 52 26 69 100 81 90 74 57 34 35 36 92 55 60 98 54 21 96 86 40 67 56 99 44 102 39 76 80 38 73 42 33 63 25 10 72 27 88 101 24 85 43 28 30 91 29 61 45 82 3 23 16 37 59 78 84 6 51 32 11 89 48 50 53 75 64 41 83 18 93 15 12 4 5 79 46 70 65 19 87 62 9 8 17 47 49 31 2 71 77 22 95 58 66 94 14 7 13 20 > 41 1 -0.33 10 0.27 11 0.27 14 0.55 15 -0.12 16 -0.14 17 0.66 18 0.62 19 0.08 2 -0.43 20 -0.15 21 -0.15 22 -0.03 23 -0.15 24 0.48 25 -0.15 26 -0.15 27 0.1 28 0.28 29 0.14 3 -0.57 30 -0.04 32 -0.15 33 -0.15 34 -0.01 35 0.23 4 -0.53 46 0.15 47 0.15 48 0.15 5 -0.57 51 0.15 52 0.15 58 0.45 6 -0.28 62 0.15 63 0.15 64 0.15 7 -0.81 8 -0.47 9 0.06 > 10.2 > 10 1 3 acceptor 1 35 hydrophobe 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 cation 5 6 30 32 33 34 rings 6 16 20 21 25 26 27 rings 6 7 9 10 11 12 13 rings 6 8 15 18 19 22 23 rings > 35 > 0 > 1 > 0 > 0 > 0 > 1 > 8 > 0342B6BA00000001 > 77.5015 > 50.747 > 10076449 9 8790884090482993816 10165383 225 18410575072264052232 10190206 1 18340472473923906231 102385 1 17836644501958216848 10369192 42 18411698751213970893 10906281 52 17605864472294774913 11062273 19 17905038153974118358 11135926 11 18409165486046958077 11136131 41 18262233309677696203 11331351 85 17693654127146614414 11421498 54 17559392457762957849 11488393 25 17977101258640106099 11578080 2 17772740813764627672 11991303 11 18409172146623563950 12516196 113 8862935065676079800 12597179 24 18201727240819562102 12788726 201 18191567839310354138 13540713 5 17971760128127567308 13590594 115 17761215814423938851 13692114 37 18200303433074765443 13757389 114 18265346168839354375 14068700 686 18263084306408411389 14294032 229 18334848425008912516 1454969 45 18335420167082181053 15064986 266 18199466748508793724 15183329 4 12247676050157675908 15297060 5 18273220811452460099 17980427 26 17268671648639586299 18365409 1 18340769364345344143 18681886 176 18335419114615130065 20505436 4 17631446766314707173 21033648 29 18339067225503325496 21120745 212 17904776814062586948 21304303 172 18194400232497255015 21365058 27 18342742901411414079 21792965 131 18262219071755491147 22224240 67 18411418397587558665 2260408 40 17976294286526442025 23559900 14 17616809934460257673 25019877 29 18410860936375170823 255183 313 18334008398172588972 3383291 50 18412262835524009456 4017518 198 18341060653042978542 4258327 124 18188504587404962844 4403749 210 18408315592938097573 4461854 278 18267040495754404171 563151 40 18201998837492889239 59755656 520 18343015597290238324 6523845 18 18343292661204160968 6669772 16 18271810060534844438 6691757 9 18272943738837982488 6698420 124 18201728310735988784 6703917 75 18342187656571539556 9658208 31 18200586003542067064 > 684.82 17.13 6.5 1.44 27.58 15.75 0.32 -16.85 -4.93 -8.3 1.87 -0.28 -0.32 -0.27 > 1448.377 > 387.1 > 2 5 10 $$$$