44413587 -OEChem-04242419103D 70 76 0 0 0 0 0 0 0999 V2000 5.6477 4.3005 -0.8484 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3169 0.7043 -0.2452 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2662 -0.1105 0.5675 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4276 -1.2847 0.0984 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9322 -3.5534 -0.0777 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8441 -4.0693 -0.3362 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1922 -3.9798 -0.3700 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6985 1.5407 0.0211 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9629 0.8602 0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6218 -0.3146 1.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9524 0.9420 -0.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2883 0.5852 0.8511 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6531 1.8258 -1.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1785 -0.2211 1.7067 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5210 1.0152 -0.3328 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7040 0.3723 0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0481 1.6533 -1.7366 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1043 1.4838 -0.6506 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1971 -0.9430 0.4075 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9321 -0.4823 0.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4816 -2.3752 0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1538 -1.4486 0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5525 -3.3279 0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1605 -2.8901 0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9117 -2.5733 -0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2155 -2.8482 -0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3179 -1.8600 -0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5092 -2.6161 -0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3575 -0.4834 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6117 0.1344 -0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7494 -2.0136 -0.3387 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7927 -0.6214 -0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5495 2.3781 0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9555 3.8245 0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7728 4.8145 1.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3924 5.9732 0.6312 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9097 5.6086 -0.5903 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8945 1.7889 0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2399 -0.3295 2.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7672 -1.2685 0.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0517 0.0680 -1.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0858 1.8384 -1.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2660 1.4708 1.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1021 -0.2934 1.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9871 1.8810 -1.9983 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5945 2.7843 -0.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0576 0.6603 2.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9485 -1.0948 2.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8282 1.0116 -1.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3626 1.9564 0.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4156 0.3328 1.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7609 -0.5950 -0.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0589 0.7758 -2.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2943 2.5224 -2.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2155 2.4248 -0.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0764 1.2583 -1.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6803 0.5681 0.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5244 -2.6805 0.3334 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7947 -4.3786 0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3470 -4.9482 -0.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7792 -4.6686 -0.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4466 0.0888 0.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6622 -2.5915 -0.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7604 -0.1240 -0.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6264 1.9503 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9984 2.1342 1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8709 2.2604 -0.6941 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2579 4.7160 2.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4543 6.9516 1.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4614 6.1345 -1.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 1 37 1 0 0 0 0 2 9 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 3 19 1 0 0 0 0 4 22 2 0 0 0 0 4 25 1 0 0 0 0 5 24 2 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 26 1 0 0 0 0 6 60 1 0 0 0 0 7 28 1 0 0 0 0 7 61 1 0 0 0 0 8 30 1 0 0 0 0 8 33 1 0 0 0 0 8 65 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 38 1 0 0 0 0 10 14 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 15 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 16 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 17 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 18 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 18 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 57 1 0 0 0 0 21 23 2 0 0 0 0 21 58 1 0 0 0 0 22 24 1 0 0 0 0 23 24 1 0 0 0 0 23 59 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 31 1 0 0 0 0 29 30 2 0 0 0 0 29 62 1 0 0 0 0 30 32 1 0 0 0 0 31 32 2 0 0 0 0 31 63 1 0 0 0 0 32 64 1 0 0 0 0 33 34 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 35 68 1 0 0 0 0 36 37 2 0 0 0 0 36 69 1 0 0 0 0 37 70 1 0 0 0 0 M END > 44413587 > 1 > 1 14 16 22 9 7 52 44 11 37 29 10 64 13 61 39 49 23 3 38 31 62 4 24 33 50 34 41 53 30 20 8 17 47 51 32 46 55 48 2 43 15 59 28 12 35 58 18 36 25 56 19 6 5 42 45 57 63 27 60 40 54 21 26 > 44 1 -0.28 12 0.27 13 0.27 14 0.37 15 0.37 19 0.1 2 -0.81 20 -0.14 21 -0.15 22 0.44 23 -0.14 24 0.44 25 0.34 26 0.07 27 0.03 28 0.1 29 -0.15 3 -0.84 30 0.1 31 -0.15 32 -0.15 33 0.55 34 -0.04 35 -0.15 36 -0.15 37 -0.01 4 -0.62 5 -0.62 57 0.15 58 0.15 59 0.15 6 -0.5 60 0.4 61 0.4 62 0.15 63 0.15 64 0.15 65 0.4 68 0.15 69 0.15 7 -0.5 70 0.15 8 -0.87 9 0.27 > 7.8 > 16 1 1 acceptor 1 2 cation 1 3 cation 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 cation 1 8 donor 5 1 34 35 36 37 rings 5 4 5 22 24 25 rings 5 6 7 26 27 28 rings 6 19 20 21 22 23 24 rings 6 2 12 13 16 17 18 rings 6 27 28 29 30 31 32 rings 6 3 9 10 11 14 15 rings > 37 > 0 > 0 > 1 > 0 > 0 > 1 > 21 > 02A5B29300000001 > 116.6066 > 83.097 > 10533779 1 18129371756989103336 10533779 47 10375584963355389541 10675989 125 18412265073623885968 10917259 128 14129603413315168879 11059845 2 17622417843954335696 11135609 127 18341327890149926240 11297010 23 18272093777695454526 11374522 174 18045230585869917372 11386260 185 18271813359328151598 11621639 179 18334583469241424292 11828042 226 18340212985533701193 12655387 17 14707473799079949757 12664476 115 18040436555857388966 12888983 3 18113888322345568397 12925494 130 18337111280047091210 13944108 23 18337398240668080700 14068700 686 17979361077595855586 14556957 393 17489594411760054545 14937079 2 18410578357460053897 150020 25 18187649042930776919 15320295 198 18335147492055395484 15320467 1 18411704279744287400 15400415 2 17908709776099433080 15419008 91 17967246499893608453 15439362 3 18338515343273878624 15530121 191 18187640259950082365 16087824 20 18410857673571661884 16758388 162 18188200997383078554 19053607 189 18052810632000960016 19302320 297 18408598180933343344 19309040 13 18127690642158665428 19315958 150 18336829796180720461 21057603 323 17763757495583015702 21133410 127 17975418237636233540 21585482 111 18263928898826677500 21772523 7 18042943477472853717 23522609 53 17560256730401557665 3146122 72 18408880716756816077 4567818 161 18339355375101151509 4625314 4 18410293584771730463 4760202 170 18266449915437207629 5047190 47 18341611542322108736 57634706 306 18334852827508886643 58902169 19 17917421000029172174 6201320 215 12468629488783905495 9961470 85 18336550524669250148 > 720.71 29.38 7.19 1.02 60.83 9.38 -0.04 24.06 5.23 -22.99 0.07 1.65 0.54 2.8 > 1593.794 > 387.1 > 2 5 10 $$$$