49961959 -OEChem-04262404173D 41 43 0 0 0 0 0 0 0999 V2000 -1.6639 -0.8411 -1.9668 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2897 0.2998 0.0397 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9675 0.9693 -0.6881 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6236 1.0950 0.9844 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9337 0.3176 -1.2622 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1143 0.2791 -0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1705 0.4380 -0.6224 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3615 0.9036 -0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3812 1.1944 0.6252 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4773 -0.1539 -0.9903 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6386 -0.0056 0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1253 -1.7469 0.5776 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9962 -1.0462 0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4906 0.2029 0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3726 -1.1224 0.5828 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5167 2.3227 -0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7061 1.9279 1.3111 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2383 -0.8026 -0.8478 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3967 0.4847 1.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0001 -3.1645 1.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5962 -1.1096 -0.7593 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7544 0.1775 1.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3542 -0.6197 0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0302 -1.5456 0.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4698 0.6742 0.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 1.9297 -0.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2597 -1.6567 0.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2069 2.4381 -1.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9239 2.9900 -0.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5582 2.6565 -0.6354 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2708 2.4129 2.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4727 1.2540 1.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1064 2.7384 0.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7373 -1.2270 -1.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9599 1.1080 1.9661 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7203 -3.2019 2.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2405 -3.6942 0.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9418 -3.7083 0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0650 -1.7302 -1.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3450 0.5589 2.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4114 -0.8588 0.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 26 1 0 0 0 0 4 9 2 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 11 18 2 0 0 0 0 11 19 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 12 20 1 0 0 0 0 13 24 1 0 0 0 0 14 15 2 0 0 0 0 14 25 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 21 1 0 0 0 0 18 34 1 0 0 0 0 19 22 2 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 23 2 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 M END > 49961959 > 0.6 > 1 8 9 6 10 11 2 12 5 3 4 7 > 32 1 -0.57 10 0.63 11 0.12 12 -0.14 13 -0.15 14 -0.15 15 -0.15 16 0.14 17 0.06 18 -0.15 19 -0.15 2 -0.11 20 0.14 21 -0.15 22 -0.15 23 -0.15 24 0.15 25 0.15 26 0.4 27 0.15 3 -0.46 34 0.15 35 0.15 39 0.15 4 -0.51 40 0.15 41 0.15 5 -0.49 6 0.1 7 0.45 8 -0.14 9 0.39 > 3.2 > 7 1 1 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 5 2 4 7 9 10 rings 6 11 18 19 21 22 23 rings 6 6 8 12 13 14 15 rings > 23 > 0 > 0 > 1 > 0 > 0 > 1 > 4 > 02FA5BE700000001 > 101.0375 > 35.524 > 10912923 1 18272938236652566361 12107183 9 17834398921198543657 12236239 1 18272091608040305637 12596602 18 17704069612039008714 12788726 201 17846511317436491888 12839892 36 17775284928862587151 12954195 1 15647323083969677615 13533116 47 18408044000801915354 13685833 64 17821733845012262051 13955234 65 18334009523860325960 14251764 18 18130793391179012715 14341114 328 18202847647115066398 14466204 15 17703797977291159649 14787075 74 18413389843131150003 15183329 4 11169910580672407171 15250474 111 18271516606678314135 15375462 189 18343857823450159756 15537594 2 18343299275738315070 17349148 13 17060618932217748461 17492 89 18124595289198509834 17844677 252 18186803560610600045 17857418 61 18341609322097641243 1813 80 18336275556430681036 200 152 18259702285254009512 20028762 73 18340482262656156730 20511986 3 18271231789941954029 20554085 129 16343419493669511107 20567600 247 18261388992458836755 20567600 75 17967246482249398823 20645477 70 17967248681278013194 21065198 48 18341335500694616920 21267235 1 18341899559203222774 21315763 178 18343297067734598210 21623969 137 17967535674760555522 220451 1 18411426132770443599 22061861 79 17530682104511628115 22224240 67 18334289916763630384 23366157 5 17841979281031595017 23522609 53 18056225620274357537 23536379 177 18187082849928783581 23559900 14 18041564770361570968 23569914 152 16669037559864365431 25147074 1 17344897727792993293 3004659 81 18343027687865756788 314194 84 18411136952490743155 33382 64 18187365410994072258 345986 75 18269827623689200002 351380 3 18343862204106025990 4072396 5 17775005652940358005 4340502 62 18186801426417528786 46194498 28 17022904558282832038 465052 167 18202005451235823535 4990 188 15864070983515811805 5104073 3 18267578023088882112 5718773 13 17168976778493966834 5758199 1 18340202007997946368 59755656 215 15285351821507247633 8988823 20 18260831514214213196 > 447.54 15.31 2.07 1.3 8.62 0.8 -0.1 4.51 2.2 -3.68 0.52 0.89 -0.02 -1.85 > 973.286 > 244.8 > 2 5 10 $$$$