2854806 -OEChem-04192405053D 44 46 0 0 0 0 0 0 0999 V2000 0.7236 2.4099 -0.3424 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4562 -2.8096 0.4999 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4930 0.9062 0.0151 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0994 -1.9250 0.4711 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4186 0.8900 1.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0059 1.5344 -1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8567 2.3145 1.4838 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4365 2.9697 -0.9073 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4250 3.0238 0.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2741 0.2943 0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 -1.0224 0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8872 1.2096 -0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2452 0.6431 -0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2831 -1.6098 0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4361 -0.7175 0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1134 -2.1997 -0.5099 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3508 1.4822 -0.3007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7337 -1.2446 0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1282 -3.2026 0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6419 0.9548 -0.2691 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8331 -0.4070 -0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2508 -3.4940 -0.9576 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9536 0.4469 2.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2956 0.2796 0.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8637 0.9601 -1.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2584 1.5328 -2.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9961 2.8818 1.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6059 2.2954 2.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8942 3.4090 -1.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5621 3.5835 -0.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3667 2.5459 -0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6553 4.0665 0.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8162 -2.7358 1.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6456 -2.6078 -1.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6457 -1.2935 -0.8079 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2280 2.5479 -0.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9093 -2.3035 0.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5639 -2.8210 0.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6221 -4.1422 0.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4981 1.6066 -0.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8384 -0.8173 -0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8061 -2.5818 -1.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8537 -3.9108 -1.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9523 -4.2179 -0.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 14 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 4 16 1 0 0 0 0 4 33 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 13 17 2 0 0 0 0 14 15 1 0 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 20 1 0 0 0 0 17 36 1 0 0 0 0 18 21 1 0 0 0 0 18 37 1 0 0 0 0 19 22 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 21 2 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 M END > 2854806 > 0.8 > 1 2 6 10 8 11 5 4 9 3 7 > 22 1 -0.57 10 0.11 11 0.11 12 0.47 13 0.09 14 0.47 15 0.09 16 0.37 17 -0.15 18 -0.15 2 -0.57 20 -0.15 21 -0.15 3 -0.84 33 0.4 36 0.15 37 0.15 4 -0.87 40 0.15 41 0.15 5 0.37 6 0.37 > 5.2 > 9 1 1 acceptor 1 2 acceptor 1 22 hydrophobe 1 3 cation 1 4 cation 1 4 donor 6 10 11 12 13 14 15 rings 6 13 15 17 18 20 21 rings 6 3 5 6 7 8 9 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 002B8F9600000001 > 61.7394 > 45.692 > 104564 63 18340769346563925271 10967382 1 18119810205898563680 1100329 8 18047745997495553354 11045515 52 18119524594984703519 11578080 2 17631440331999446001 12236239 1 17629472008860596505 12403260 363 18262793086181878768 12788726 201 18264762328033591178 13004483 165 18197209459168156967 13134695 92 17624413482642171567 13140716 1 18193851567894457129 13540713 5 18261108569965020946 13583140 156 16515679992813868200 138480 1 16536793639517993263 14178342 30 18339347635284993816 15309172 13 18193563259398282209 16087824 20 18410573990770530821 16945 1 18192991522352749090 16988056 13 17617915360664189447 17138139 8 17697272375980802165 17357779 13 18193826261715319839 18186145 218 18196939872755763276 19591789 44 18264775346005124682 20261772 1 18337689567085971331 20510252 161 18268709596531360920 21202864 24 18342472417450933019 21236236 1 18410857694107345606 21307412 95 17627250970003645446 21478907 32 18338514261195158655 21501502 16 18408325505869855106 21641784 216 18116162236333106053 23227448 37 18410575050524932444 2334 1 18336267950597292186 23402539 116 18268991066949808279 23419403 2 17344897740672386889 23558518 356 18333735740600368970 238 59 17103647005289263477 25147074 1 18260548944310817018 2748010 2 17326605904750669014 283562 15 18337387270060817354 335352 9 18120655730551378846 350125 39 18338523057193300384 495365 180 17831841470254002917 5104073 3 18410848868403039016 633830 44 17483965878329763917 7164475 11 18339642342797655790 7471813 234 17555734666425139039 7832392 63 18338235964652268722 81228 2 18189334752346826593 8272917 22 17692533308665851325 > 431.05 8.05 4.32 0.98 5.38 1.39 -0.06 1.05 0.64 -6.56 0.44 -0.83 -0.34 -1.19 > 920.656 > 237.7 > 2 5 10 $$$$