56593291 -OEChem-05052413253D 61 65 0 0 0 0 0 0 0999 V2000 3.3202 -3.5867 -0.0969 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8289 -2.4046 -0.2716 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0838 0.2837 0.4169 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6150 -0.5972 0.7336 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4754 2.1616 0.3874 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8601 1.9112 0.1474 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8918 4.1137 0.3589 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1284 4.9827 -0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6134 4.8273 -0.7463 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7297 2.6317 0.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4277 -0.0574 1.7504 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9300 0.6514 -0.5763 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3727 0.8207 0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5668 -1.0738 1.6445 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0540 -0.3872 -0.6066 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4599 -0.0357 0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7216 0.5750 0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7226 -1.5507 0.6826 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3272 -1.4337 0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8340 -0.2495 -0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9992 -0.9028 0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4556 -2.2337 -0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7102 -1.6406 -0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7289 -0.0938 1.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4537 -1.1139 -1.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9131 0.5042 0.6566 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6379 -0.5158 -1.5161 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3676 0.2933 -0.6452 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6342 0.9325 -1.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9967 -4.1113 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2412 -2.7007 -1.6044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0347 4.5221 1.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7553 5.9310 -0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4998 4.5199 -1.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9732 4.2613 -1.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2378 5.6713 -0.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7786 0.8554 2.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3670 -0.4849 2.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4779 0.7105 -1.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3356 1.6428 -0.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9790 -1.2241 2.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1694 -2.0401 1.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6665 -1.3293 -1.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8184 -0.0187 -1.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9288 -1.9514 1.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4787 -2.4300 0.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3306 -1.8543 0.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8247 0.1974 -0.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3851 0.0782 2.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8949 -1.7419 -1.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4719 1.1338 1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9808 -0.6863 -2.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4238 1.9173 -1.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1340 0.3195 -1.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3392 1.0539 -0.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0777 -5.2015 -0.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3722 -3.7903 -0.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5417 -3.8835 0.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1400 -3.3214 -1.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4810 -1.7796 -2.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4611 -3.2557 -2.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 30 1 0 0 0 0 2 23 1 0 0 0 0 2 31 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 4 18 1 0 0 0 0 5 10 1 0 0 0 0 5 13 2 0 0 0 0 6 10 2 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 11 14 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 15 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 16 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 19 2 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 22 1 0 0 0 0 19 47 1 0 0 0 0 20 23 1 0 0 0 0 20 48 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 23 2 0 0 0 0 24 26 1 0 0 0 0 24 49 1 0 0 0 0 25 27 2 0 0 0 0 25 50 1 0 0 0 0 26 28 2 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 28 29 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 M END > 56593291 > 1 > 1 38 36 25 12 48 65 22 10 23 11 70 53 26 24 5 52 27 9 40 60 42 29 18 30 39 6 34 55 28 59 72 67 13 58 32 51 21 47 3 8 7 57 35 4 19 62 37 66 14 45 64 15 63 16 69 20 61 49 68 43 50 2 17 31 56 54 44 41 46 71 33 > 41 1 -0.36 10 0.59 11 0.37 12 0.37 13 0.41 14 0.27 15 0.27 17 0.31 18 0.41 19 -0.15 2 -0.36 20 -0.15 21 -0.14 22 0.08 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.14 29 0.14 3 -0.84 30 0.28 31 0.28 32 0.1 33 0.1 34 0.1 35 0.1 36 0.1 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 52 0.15 6 -0.62 7 -0.07 8 -0.2 9 -0.2 > 7.8 > 9 1 1 acceptor 1 2 acceptor 1 4 cation 3 3 5 13 cation 3 5 6 10 cation 6 16 17 19 20 22 23 rings 6 21 24 25 26 27 28 rings 6 3 4 11 12 14 15 rings 6 5 6 10 13 16 17 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 035F8B8B00000001 > 123.388 > 45.852 > 10411042 1 18266742381862735450 10554248 39 18342731958035210845 10595046 47 18199185273537240565 10675989 125 18410012169222916441 10816530 23 17976537535275697081 10835480 77 18335979882803805089 11093857 5 17096941371787481539 11135609 127 18269545203978601577 11386260 185 18410004443030529181 12107183 9 18055647118391349129 12144600 37 18335987554333301491 12236239 1 17561082501286623187 12788726 201 17756994403011331912 13008946 170 17987505073722177296 13533116 47 18272932734509420553 13540713 4 17897459499528557203 1361 2 18341331106553520987 13878862 14 18337374042010140133 14068700 675 18059013878619053914 14117953 113 18342741767598642006 14790565 3 17617101751307312548 15082195 135 18410860996737437944 15183329 4 18411416173237507123 15198563 99 18122363298211506716 15320294 125 16701726169132176663 15324884 4 17606703562637564522 15361156 5 18114752619840964815 15419008 47 17967530134405640733 15439362 3 18194404622665831908 15530120 55 17985533688671053743 16988056 13 18334579070541194284 17899979 129 18263932192417668988 19311894 1 17760925143579186841 19427546 62 18192992849239206752 20511986 3 17703496796629889543 21033648 29 17313382387910350833 21133410 58 18338790118709068239 221357 26 18335419028208647325 23522609 53 17701846451890342289 23559900 14 18408887373037889603 249057 25 17846788408016672705 255183 451 18200601285521067982 3004659 81 18131348588010258747 3103668 31 18045783386066674637 376196 1 17755861166641387120 3882209 13 17323773592362487515 397830 11 17897173627333120649 4073 2 18189335826658713627 4144715 1 18042132127900529961 44317340 157 18270118058611235441 44555599 121 18272377447764690257 46194498 28 18334007332678042108 58902169 19 18131343108132649327 6695519 79 17335360697082607818 9658208 31 17022906804318522043 > 606.3 18.96 5.17 1.22 38.71 5.38 -0.03 -3.48 6.73 -12.73 1.16 1.11 -0.23 1.01 > 1311.194 > 334 > 2 5 10 $$$$