44413583 -OEChem-05052418213D 69 75 0 0 0 0 0 0 0999 V2000 6.3364 3.9964 0.0522 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3664 2.0837 0.0870 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4264 0.7432 -0.2424 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3808 -0.1070 0.5596 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2916 -1.3616 0.0849 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7625 -3.6270 -0.0232 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6636 -4.1922 -0.2932 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0125 -4.1238 -0.3418 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6016 1.3798 -0.1040 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0658 0.8944 0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7334 -0.2590 1.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0641 0.9293 -0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3898 0.6690 0.8649 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7542 1.8443 -1.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2847 -0.1725 1.7089 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6272 0.9965 -0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8131 0.4616 0.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1567 1.6751 -1.7454 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2058 1.5514 -0.6464 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3250 -0.9590 0.4142 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0541 -0.5184 0.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6309 -2.3895 0.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0164 -1.5047 0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7169 -3.3597 0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3194 -2.9441 0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7560 -2.6611 -0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0547 -2.9582 -0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1714 -1.9868 -0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3499 -2.7646 -0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2326 -0.6083 -0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5988 -2.1812 -0.3782 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4954 -0.0105 -0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6638 -0.7872 -0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5685 2.3173 0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0036 3.7362 0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2877 4.9042 0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2421 5.9491 0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4730 5.3451 0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9791 1.8380 0.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3438 -0.2398 2.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8969 -1.2249 0.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1816 0.0387 -1.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1901 1.8100 -1.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3493 1.5720 1.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2108 -0.1945 1.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0950 1.8657 -2.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6775 2.8162 -0.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1457 0.7247 2.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0617 -1.0317 2.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9420 0.9590 -1.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4507 1.9502 0.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5180 0.4557 1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8882 -0.5189 -0.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1855 0.7797 -2.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3959 2.5299 -2.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2988 2.5090 -0.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1849 1.3274 -1.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7866 0.5302 0.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6776 -2.6784 0.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9747 -4.4087 0.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1541 -5.0620 -0.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5849 -4.8332 -0.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3162 -0.0557 -0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5021 -2.7750 -0.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6392 -0.3061 -0.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5498 1.7482 -0.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2129 4.9967 0.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0561 7.0096 0.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4875 5.7149 0.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 1 38 1 0 0 0 0 2 34 2 0 0 0 0 3 10 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 4 20 1 0 0 0 0 5 23 2 0 0 0 0 5 26 1 0 0 0 0 6 25 2 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 27 1 0 0 0 0 7 61 1 0 0 0 0 8 29 1 0 0 0 0 8 62 1 0 0 0 0 9 32 1 0 0 0 0 9 34 1 0 0 0 0 9 66 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 39 1 0 0 0 0 11 15 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 16 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 17 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 18 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 19 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 19 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 58 1 0 0 0 0 22 24 2 0 0 0 0 22 59 1 0 0 0 0 23 25 1 0 0 0 0 24 25 1 0 0 0 0 24 60 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 2 0 0 0 0 30 63 1 0 0 0 0 31 33 2 0 0 0 0 31 64 1 0 0 0 0 32 33 1 0 0 0 0 33 65 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 36 67 1 0 0 0 0 37 38 2 0 0 0 0 37 68 1 0 0 0 0 38 69 1 0 0 0 0 M END > 44413583 > 1 > 1 9 12 8 14 11 6 18 7 13 16 3 19 10 17 5 4 15 20 2 > 45 1 -0.28 10 0.27 13 0.27 14 0.27 15 0.37 16 0.37 2 -0.57 20 0.1 21 -0.14 22 -0.15 23 0.44 24 -0.14 25 0.44 26 0.34 27 0.07 28 0.03 29 0.1 3 -0.81 30 -0.15 31 -0.15 32 0.12 33 -0.15 34 0.71 35 0.05 36 -0.15 37 -0.15 38 -0.01 4 -0.84 5 -0.62 58 0.15 59 0.15 6 -0.62 60 0.15 61 0.4 62 0.4 63 0.15 64 0.15 65 0.15 66 0.37 67 0.15 68 0.15 69 0.15 7 -0.5 8 -0.5 9 -0.55 > 7.8 > 16 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 cation 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 1 9 donor 5 1 35 36 37 38 rings 5 5 6 23 25 26 rings 5 7 8 27 28 29 rings 6 20 21 22 23 24 25 rings 6 28 29 30 31 32 33 rings 6 3 13 14 17 18 19 rings 6 4 10 11 12 15 16 rings > 38 > 0 > 0 > 1 > 0 > 0 > 1 > 34 > 02A5B28F00000001 > 115.0973 > 83.097 > 10050765 1 18339081608895001898 10533779 1 18200024183593313048 10675989 125 18411984689552953272 10917259 128 14057265443859689295 11135609 127 18341327881522918960 11297010 23 18343868814419378614 11331860 1 18050568447981084052 11374522 174 18044950210357394244 11386260 185 18271531879993183102 11621639 179 18334301989943366068 11828042 226 18411989095957459033 12107183 9 17977652441633363528 12655387 17 14707194518878870205 12664476 115 17968097482447627766 12888983 3 18114169797364483541 12925494 130 18337112370884544290 13008946 282 18043234761168261802 13944108 23 18337116765628124996 14117953 113 18342746170483205478 14556957 393 17489312932562171137 14747282 540 18261114119538386060 14937079 2 18410858724303365321 150020 25 18115028503313431807 15198563 99 17982195344442597998 15320295 198 18334866008251263014 15320467 1 18411705374923966112 15347591 1 18338236088832657554 15400415 2 17980485882333627728 15419008 91 17967527966296189325 15439362 3 18410291458003107824 15483637 11 17833273021972533164 15530121 191 18187359880184731517 16087824 20 18410857669223908116 16758388 162 18188482472254333146 19053607 189 18125430067832568752 19302320 297 18408879655889019992 19309040 13 18127972108439842524 19315958 150 18336829791943723517 20580484 21 18410575058983901013 21057603 323 17763476016285067950 21133410 127 17974855283271806964 21585482 111 18336549438512503388 21772523 7 18042944572726424461 23522609 53 17560255622331565865 44575985 391 18340484582107412168 4625314 4 18409730626328633763 4760202 170 18338506427459901085 5047190 47 18413107281628492196 57634706 306 18334852827561608179 58902169 19 17988915639602498654 6201320 215 12324233929564327255 9961470 85 18336270149066919804 > 735.42 29.36 7.19 0.95 62.98 7.99 0 25.23 4.87 -22.43 -0.02 2.04 0.2 3 > 1632.559 > 392.4 > 2 5 10 $$$$