60190384 -OEChem-04242422273D 67 71 0 1 0 0 0 0 0999 V2000 -1.1111 4.3213 -0.2175 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7845 0.6966 1.9883 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5887 1.0709 -1.7008 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6538 -5.8882 -0.7228 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7855 2.2083 0.5021 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0047 1.2496 -0.0168 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9709 -1.2995 0.3054 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1559 0.3614 0.4043 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1835 0.6012 0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4685 1.8881 1.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8980 -0.4660 0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3368 0.1482 1.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7547 0.9138 -0.9481 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8537 1.1915 0.6714 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2421 -0.1549 0.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3148 3.7278 -0.7163 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5378 1.0935 1.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9986 1.8047 -0.9225 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6097 3.2387 -2.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4225 4.7056 -1.8494 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9730 3.4519 -0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8236 -1.8668 0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1337 -2.3586 0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5104 1.3096 2.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2192 -2.7726 -0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2714 0.9076 -0.5177 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4447 -3.7013 -0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0769 -4.1177 -0.5038 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3903 -4.5744 -0.4739 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4939 -0.0469 0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4928 -1.4911 -0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4500 0.1421 1.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0201 -6.2943 -0.6772 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1953 2.7526 1.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6438 1.7424 2.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6952 -0.8463 1.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9743 0.0563 2.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0117 1.3762 -1.5826 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0295 -0.0277 -1.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6133 1.3372 -0.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1367 3.7387 -0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2682 2.0896 1.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3076 0.7246 2.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3951 1.8993 -1.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7604 2.8172 -0.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6124 2.8854 -2.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8302 2.7176 -2.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5272 5.1682 -2.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3011 5.3386 -1.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9794 -1.3568 0.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6607 2.3606 2.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9172 0.8324 2.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2529 -2.4443 -0.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4879 -3.9913 -0.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7347 -4.8057 -0.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1875 0.7877 2.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8465 0.0939 1.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8365 0.5906 -0.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4985 -1.8049 -0.7441 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8311 -1.6154 -1.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1409 -2.1717 0.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4722 -0.1325 0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4575 1.1869 1.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1547 -0.4717 2.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0449 -7.3679 -0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6133 -5.8012 -1.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4484 -6.1588 0.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 24 1 0 0 0 0 2 56 1 0 0 0 0 3 26 2 0 0 0 0 4 29 1 0 0 0 0 4 33 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 5 21 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 26 1 0 0 0 0 7 15 1 0 0 0 0 7 23 1 0 0 0 0 7 50 1 0 0 0 0 8 26 1 0 0 0 0 8 30 1 0 0 0 0 8 57 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 15 2 0 0 0 0 11 22 1 0 0 0 0 12 17 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 18 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 24 1 0 0 0 0 14 40 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 27 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 28 2 0 0 0 0 25 53 1 0 0 0 0 27 29 2 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 58 1 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 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 M END > 60190384 > 1 > 1 12 10 22 6 24 16 14 20 23 13 7 19 8 9 11 17 15 25 21 3 18 2 4 5 > 39 1 -0.57 10 0.3 11 -0.18 14 0.48 15 -0.33 16 -0.1 17 0.3 18 0.3 19 -0.2 2 -0.68 20 -0.2 21 0.63 23 -0.15 24 0.28 25 -0.15 26 0.69 27 -0.15 28 -0.15 29 0.08 3 -0.57 30 0.3 33 0.28 4 -0.36 41 0.1 46 0.1 47 0.1 48 0.1 49 0.1 5 -0.66 50 0.27 53 0.15 54 0.15 55 0.15 56 0.4 57 0.37 6 -0.66 7 0.03 8 -0.73 9 0.18 > 9.2 > 13 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 7 cation 1 7 donor 1 8 donor 3 30 31 32 hydrophobe 5 7 11 15 22 23 rings 6 22 23 25 27 28 29 rings 6 5 9 10 11 14 15 rings 6 6 9 12 13 17 18 rings > 33 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 03966EB000000001 > 81.9873 > 66.147 > 10290309 65 18268156349120681150 10483366 6 18338781404446122015 105312 117 18262232197333348708 11763715 3 17828503675232280756 12160290 23 17986651840008630531 12788726 201 18187632652607361307 13540713 4 17611482835189942409 13690498 29 18193860317169938300 14659021 117 18192702565770103202 14856354 85 16733284373458241552 14866123 147 18271816782042962195 15042514 8 18339930440482191571 15230672 131 18266180518826749014 15361156 5 18116164423457766002 15439362 3 17472131774271465765 16628084 112 18410005525162288527 16728300 4 17822569387443578800 19958102 18 18340770347607478854 20600515 1 17985288488666701969 20771845 38 18270409265272287059 20775438 99 17478004665892400029 21033648 29 18270105826139149824 21703447 108 17910671296400461672 23559900 14 18131637786192450232 23569943 247 14188466824986513716 255183 313 18270982209925296675 3103668 31 18263912389066902415 38695281 34 18265614273878349234 4015057 19 16773497937718869064 4017518 198 18121778332039740278 4409770 3 18408595972718915613 46194498 28 17251443298614439645 5080951 261 17988626519736526804 5085150 59 18265317427044796752 508706 21 18271818929842829326 5223283 242 17762882665614804591 5265222 85 18337690650251400540 6669772 16 18124875651335157461 6691757 9 18270670979731572800 70251023 43 17472983281924097619 9981440 41 18192149296098512409 > 635.72 11.27 7.96 1.53 28.4 11.71 -0.1 -4.68 -0.59 -13.2 4.27 -1.02 -1.3 0.81 > 1360.74 > 351.1 > 2 5 10 $$$$