60191167 -OEChem-04262402193D 58 61 0 1 0 0 0 0 0999 V2000 -4.6353 2.9822 0.3804 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4849 3.1065 2.0149 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9851 -0.9843 -1.5828 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8255 -0.2694 1.3827 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0736 2.3640 -0.0781 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8783 0.4742 -0.1610 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1921 0.0829 0.0944 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0013 1.4745 -1.2199 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5321 1.6533 -1.3064 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3812 2.8884 -0.3957 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4240 0.1542 -0.7639 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4689 0.5039 -0.8743 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2801 2.9677 0.8132 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2989 2.3788 1.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8814 1.4190 0.9749 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4634 0.0520 -1.7417 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3207 -0.0822 0.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0321 -0.2029 -0.6301 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3097 -0.9859 -1.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1671 -1.1200 0.7725 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1618 -1.5719 -0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0439 -2.6553 0.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4951 -0.4301 -0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5313 -0.0934 0.7473 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7420 -1.2700 -1.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7975 -3.5526 1.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8142 -0.5967 0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0250 -1.7731 -1.4246 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7307 -4.6572 1.6684 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0612 -1.4365 -0.5536 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1119 -0.8201 1.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4518 1.9310 -2.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7953 1.9883 -2.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3203 3.8349 -0.9474 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9591 -0.3903 0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3138 -0.5221 -1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1002 3.9142 1.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1498 2.1814 1.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7776 2.0449 0.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8999 0.8228 1.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5894 0.4998 -2.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5728 0.2409 1.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1883 3.0691 1.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0783 -1.3257 -2.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0293 -1.5314 1.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1195 0.6706 0.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9753 -2.7412 -0.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3466 0.5610 1.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0045 -1.5671 -1.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8714 -3.5271 1.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2187 -2.4242 -2.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0176 -4.5599 2.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6431 -4.6523 1.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2371 -5.6244 1.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0329 -1.8618 -0.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.4563 1.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5016 -0.4660 0.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1050 -1.9133 1.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 43 1 0 0 0 0 2 14 2 0 0 0 0 3 18 2 0 0 0 0 4 27 1 0 0 0 0 4 31 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 6 11 1 0 0 0 0 6 15 1 0 0 0 0 6 18 1 0 0 0 0 7 18 1 0 0 0 0 7 23 1 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 33 1 0 0 0 0 10 13 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 19 1 0 0 0 0 16 41 1 0 0 0 0 17 20 2 0 0 0 0 17 42 1 0 0 0 0 19 21 2 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 22 26 2 0 0 0 0 22 47 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 27 1 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 29 1 0 0 0 0 26 50 1 0 0 0 0 27 30 2 0 0 0 0 28 30 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 M END > 60191167 > 1 > 1 14 28 39 31 3 19 26 36 5 12 17 11 25 30 24 33 40 18 10 21 8 7 34 37 38 29 22 20 23 15 35 27 9 6 4 2 32 13 16 > 43 1 -0.68 10 0.22 11 0.3 12 -0.11 13 0.28 14 0.57 15 0.36 16 -0.15 17 -0.15 18 0.69 19 -0.15 2 -0.57 20 -0.15 21 0.03 22 -0.18 23 0.12 24 -0.15 25 -0.15 26 -0.29 27 0.08 28 -0.15 29 0.14 3 -0.57 30 -0.15 31 0.28 4 -0.36 41 0.15 42 0.15 43 0.4 44 0.15 45 0.15 46 0.37 47 0.15 48 0.15 49 0.15 5 -0.51 50 0.15 51 0.15 55 0.15 6 -0.66 7 -0.55 8 0.22 9 0.11 > 8 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 29 hydrophobe 1 3 acceptor 1 4 acceptor 1 7 donor 4 5 8 9 10 rings 6 12 16 17 19 20 21 rings 6 23 24 25 27 28 30 rings 6 5 6 8 11 14 15 rings > 31 > 3 > 0 > 1 > 0 > 0 > 1 > 4 > 039671BF00000001 > 114.0032 > 56.127 > 11315181 36 18260827081470509860 11578080 2 9871483010154929417 11756154 5 18336542819577509947 12596602 18 18338228255676427290 12643181 29 18261105275799074975 13631057 29 18259982677899091787 13782708 43 18408603686300844018 14068700 675 17967534609597668591 14359421 15 17459461316639259451 14647877 103 11959738187085328218 14904525 67 10447343442559413802 15183329 4 12540689319544167142 15461852 350 17821728309253143654 15510800 12 18337385063175776695 15513586 35 13685430530544522915 16990366 60 18118125994455995003 17686467 74 18336538396536388728 17899979 129 7924265510182758083 19303781 99 18116987982651752279 19611394 137 18342453781767300674 20721686 146 11527687270631219363 21130935 74 18336260130021645874 21344244 246 17751084819706465108 21623969 137 17632857504310224854 21796203 349 17844820367600742665 21867126 195 18192993948493651610 22899556 10 17688026414804301193 2303208 19 17775008938869986270 23559900 14 18336253639814436605 2747138 104 18201444683695806190 2838139 119 9583517594846154699 3383291 50 18336827584341226051 3418910 222 18341337760523596256 3504750 166 17389086860174851356 4015057 19 15358278038558852692 4073 2 18200313204699883318 4330586 98 16661499578215472307 44802255 64 17751916927166218845 484985 159 18334016078191247171 5104073 3 17915740882369956002 5109719 28 17417230144910378896 5718773 13 18190181368349251787 57527295 17 18053068802690357597 59682541 35 18272362110420047698 6009941 240 18342174406607922429 636775 8 18408893940861004406 6376802 90 18047748196412976580 6431902 208 18342737403510526847 9953998 17 18202002088698690385 999808 66 18272088301005379574 > 599.55 21.87 4.11 1.62 38.21 1.17 0.02 22.91 -4.99 -10.73 -2.25 -0.25 0.11 2.87 > 1287.432 > 328 > 2 5 10 $$$$