16072922 -OEChem-09042102083D 42 45 0 0 0 0 0 0 0999 V2000 -5.2196 -1.6975 -0.2794 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6911 -0.3811 -1.9145 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0298 -0.1059 -2.9030 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5422 0.0331 3.0828 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5850 2.1170 0.3082 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7338 0.8555 -0.3444 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2235 -0.6692 0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2180 -0.4187 0.4113 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1768 0.3478 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6219 -2.0055 0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5253 0.0236 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5623 -0.0921 -0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1222 -0.3071 -0.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0525 0.0234 0.7793 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7072 -0.3088 1.6541 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9208 -1.3177 -0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9670 -2.3289 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1395 -0.0731 1.9307 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7471 1.7590 0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4419 0.0000 -1.6076 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4194 0.2312 0.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6438 -3.1319 0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5407 1.0874 -0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2919 0.3223 -0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8042 0.2066 -1.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7891 2.7979 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0763 2.4885 -0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7484 0.5443 0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0630 -0.3905 2.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2858 -3.3680 -0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8115 0.3207 2.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 -3.0793 -0.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1645 -3.1247 1.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1334 -4.1068 0.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4828 0.2751 -2.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4719 3.8344 0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8242 3.2683 -0.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2581 -0.4153 0.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2089 1.0717 -0.6968 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9162 1.1579 1.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7970 -0.9228 -0.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0825 -0.3023 -2.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 41 1 0 0 0 0 2 13 2 0 0 0 0 3 20 1 0 0 0 0 3 42 1 0 0 0 0 4 18 2 0 0 0 0 5 19 2 0 0 0 0 6 23 2 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 13 1 0 0 0 0 8 15 2 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 10 17 2 0 0 0 0 10 22 1 0 0 0 0 11 16 2 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 12 20 1 0 0 0 0 14 18 1 0 0 0 0 14 21 1 0 0 0 0 15 18 1 0 0 0 0 15 29 1 0 0 0 0 16 17 1 0 0 0 0 17 30 1 0 0 0 0 19 26 1 0 0 0 0 20 25 2 0 0 0 0 21 24 2 0 0 0 0 21 31 1 0 0 0 0 22 32 1 0 0 0 0 22 33 1 0 0 0 0 22 34 1 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 24 28 1 0 0 0 0 25 35 1 0 0 0 0 26 27 2 0 0 0 0 26 36 1 0 0 0 0 27 37 1 0 0 0 0 28 38 1 0 0 0 0 28 39 1 0 0 0 0 28 40 1 0 0 0 0 M END > 16072922 > 0.6 > 2 1 > 36 1 -0.53 10 -0.14 11 0.09 12 0.09 13 0.47 14 0.09 15 -0.14 16 0.08 17 -0.15 18 0.47 19 0.47 2 -0.57 20 0.08 21 -0.15 22 0.14 23 0.47 24 -0.14 25 -0.15 26 -0.14 27 -0.14 28 0.14 29 0.15 3 -0.53 30 0.15 31 0.15 35 0.15 36 0.15 37 0.15 4 -0.57 41 0.45 42 0.45 5 -0.57 6 -0.57 7 0.03 8 -0.01 9 0.09 > 1 > 10 1 1 donor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 6 12 14 20 21 24 25 rings 6 7 9 10 11 16 17 rings 6 8 12 13 14 15 18 rings 6 9 11 19 23 26 27 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 216 > 00F540DA00000002 > 96.1284 > 50.791 > 10366900 7 17632573825308428665 10411042 1 17977665643603649819 10498660 4 18411135797260662713 10670039 82 18408317783022719767 11582403 64 16481287311624735098 11640471 11 17604161353835248461 11796584 16 18342460335972472054 12107183 9 17757260493093331090 12236239 1 17748541545735675098 12390115 104 18129386986863850857 12403259 415 17703783747394367584 12596602 18 17385729114165713617 12788726 201 17462590586064489650 13140716 1 18338514261880779385 13402501 40 17846780723723606212 13583140 156 18060415829175326126 13631057 29 16878796057302569515 13782708 43 17704071819557474166 13947920 75 18333452045309929156 13965767 371 17534345539542397620 14294032 229 18335415705123175565 14386348 63 17775288278462018542 14739800 52 18263350555868638792 16752209 62 18408037433691671547 16988056 13 15379354177029914253 17357779 13 16774083951324455016 20511986 3 17676758851195799756 20715895 44 16811209876729316853 21033648 29 17561070410942785096 21033650 10 18193021273654752524 21792961 116 17632588137278649620 22122407 14 16226054349423371421 23366157 5 17827072901552112715 23402539 116 18411415128789950807 23557571 272 18273217516531788624 23559900 14 18271531909962781054 23569914 2 17621263201304077312 3298306 158 17988641857313368790 34797466 226 18200606911759530772 3633792 109 17241026744290096439 46194498 28 17845655979469350144 469060 322 18263949733912581641 474 4 16660652864367723800 5265222 85 18198348549689712238 57527295 17 16916499230025535617 6034566 193 14854456637908288430 6823239 73 18272643588990573752 7808743 9 18337953372684030537 9849439 229 17905322928072203521 9981440 41 18261401014003681251 > 541.01 11.97 2.37 1.72 6.09 0.23 -0.11 -2.98 1.68 -4.13 -0.09 2.68 0.07 -0.13 > 1230.299 > 279.7 > 2 5 10 $$$$