5523861 -OEChem-05092409173D 44 47 0 1 0 0 0 0 0999 V2000 4.6240 -2.8890 1.0105 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7701 -2.1167 -1.6328 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5252 1.7796 1.0600 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0165 3.6456 0.9584 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0728 3.8777 0.2185 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7808 -1.0434 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1515 -0.0026 1.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7288 -2.1057 -0.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0004 -0.1695 -0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3525 0.3538 -0.7564 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8073 0.5232 0.5509 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4493 -1.5015 -0.8111 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5281 1.7631 -0.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9718 -1.7145 0.7675 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3045 -0.3714 -1.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4543 2.3752 0.6429 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5055 -0.5221 -0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4144 2.7608 -0.5215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6624 -0.6185 -1.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3932 -1.2188 0.9191 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6314 2.7543 -1.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7175 -1.4196 -0.6103 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4483 -2.0199 1.3557 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6105 -2.1202 0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0143 -0.4345 2.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8515 0.8355 1.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1221 -2.7995 -1.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4627 -2.6943 0.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3321 0.3425 -1.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6562 -2.2173 1.6886 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7378 -0.9785 1.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4412 -2.4668 0.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5124 0.1370 -1.7847 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7572 -1.1100 -1.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0712 0.3763 -0.9924 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5059 4.3547 1.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7062 4.6506 0.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7524 -0.1068 -1.9993 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5161 -1.1495 1.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5075 2.4499 -0.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8230 3.7550 -1.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5173 2.0909 -2.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6198 -1.5034 -1.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3678 -2.5615 2.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 12 2 0 0 0 0 3 11 1 0 0 0 0 3 16 2 0 0 0 0 4 5 1 0 0 0 0 4 16 1 0 0 0 0 4 36 1 0 0 0 0 5 18 1 0 0 0 0 5 37 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 11 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 12 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 17 1 0 0 0 0 10 29 1 0 0 0 0 13 16 1 0 0 0 0 13 18 2 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 38 1 0 0 0 0 20 23 2 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 24 2 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 M END > 5523861 > 0.6 > 1 2 > 27 1 -0.19 10 0.42 11 0.03 12 0.49 13 -0.12 16 0.49 17 -0.14 18 -0.04 19 -0.15 2 -0.57 20 -0.15 21 0.14 22 -0.15 23 -0.15 24 0.19 3 -0.62 36 0.4 37 0.4 38 0.15 39 0.15 4 -0.45 43 0.15 44 0.15 5 -0.5 7 0.14 8 0.06 9 -0.12 > 2.2 > 9 1 2 acceptor 1 4 donor 1 5 donor 3 3 4 16 cation 3 6 14 15 hydrophobe 5 4 5 13 16 18 rings 6 17 19 20 22 23 24 rings 6 3 9 10 11 13 16 rings 6 6 7 8 9 11 12 rings > 24 > 1 > 0 > 0 > 0 > 0 > 1 > 34 > 0054499500000001 > 80.7605 > 47.501 > 10190108 129 17253449297238855747 1100329 8 18266746783576823881 11135609 187 18042975470510135156 11265709 11 18410856516737699946 11578080 2 17967800644241362340 12553582 1 18339935822034028143 12592029 89 18050291663192193121 12644460 14 18196105549725576059 12788726 201 18337119943139019566 13004483 165 18194102054408028250 13009979 54 17845674593530342931 13134695 92 18339913887904839357 13140716 1 18270124504735167713 133893 2 17613955945191797278 13533116 47 18192151710598093971 13583140 156 18189053260797167951 14178342 30 17914632552963168947 14223421 5 17976259363609098695 14787075 74 18261124010319442724 15042514 8 18122629344615812235 15475509 35 17751665336334570651 16945 1 18187368735514939405 17349148 13 17775280595472707015 17980427 23 17703784804426138705 1813 80 18342741792877451846 18222031 100 18273210889529477311 18393751 57 18195221504413495474 192875 21 18131062745599739167 19591789 44 17332251299478959151 20567600 347 17544465813889112179 20600515 1 18130788945038834083 20905425 154 18271256005168672364 21421861 104 18337393858535238449 22112679 90 18270979950260964152 229495 10 18190165957610169717 23366157 5 18119810459095867053 23419403 2 17699810061069906417 23559900 14 18410003368971875363 23598288 3 17610074373146120472 25147074 1 18200607968463994793 3091708 16 9283570861301064912 34934 24 17985834958408394829 484985 159 16958143095463173018 5104073 3 18198078044064789883 59554788 191 18339358561813819453 6138700 20 18195817482359817980 7364860 26 18197501924654545549 7471813 234 18340477915583633605 7970288 3 18409449159262051627 81228 2 18124029022928384072 90316 7 18268150846686507993 > 465.82 7.31 4.14 1.31 4.26 3.28 0.1 -6.16 -0.24 -3.93 -0.79 -0.08 -0.17 -1.41 > 1030.65 > 253.4 > 2 5 10 $$$$