71625149 -OEChem-04262402053D 76 83 0 1 0 0 0 0 0999 V2000 3.0455 2.0932 1.0403 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4789 3.4568 0.6031 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9699 3.3057 0.1589 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8460 2.5558 0.4189 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0119 -2.7405 0.1973 N 0 0 2 0 0 0 0 0 0 0 0 0 0.9922 -0.3878 -0.5588 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8854 -0.0228 0.6509 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7364 1.4405 1.0929 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6622 2.1103 0.1909 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3875 -1.8581 -0.9320 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4872 -0.1605 -0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6673 1.3023 0.3655 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1987 0.6038 -1.7575 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0926 2.0609 -1.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7137 -1.0021 1.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2812 -0.0104 0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9200 -1.9768 -1.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7824 -2.4777 1.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8329 -0.9439 -0.6971 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9001 1.1765 0.4804 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8823 1.9606 -0.2946 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0216 -4.1582 -0.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0576 -4.9290 0.6944 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1605 -0.7458 -1.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1691 1.2141 0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2077 1.4003 0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4056 -4.9446 0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5766 -6.1847 0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8499 0.4087 -0.6484 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4807 4.3093 0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3577 1.5522 -0.8442 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6463 0.8835 -0.4362 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9737 -0.3717 -0.9488 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5108 1.5206 0.4539 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1659 -0.9900 -0.5714 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7029 0.9024 0.8313 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0303 -0.3529 0.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4183 1.5226 2.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7883 -2.1506 -1.8048 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8071 -0.8513 0.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1299 -0.3757 -1.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8756 1.2747 1.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4356 0.4140 -2.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1523 0.4638 -2.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0706 2.5230 -1.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3935 2.6090 -1.9276 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7447 -0.8235 2.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4733 -0.8179 2.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9779 -1.8379 -2.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3107 -2.9804 -1.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8307 -2.7784 1.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3928 -3.0648 2.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7559 1.9789 -1.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7375 -4.2893 -1.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0235 -4.5945 -0.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3316 -4.9492 1.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6540 -1.4459 -1.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0311 0.1284 0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4429 1.4565 1.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 -4.4218 -0.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1156 -4.9289 1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7331 -7.0028 0.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3515 -6.4930 -0.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8787 0.5501 -0.9725 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5129 3.9886 0.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2577 4.5650 -0.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4049 5.2541 0.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 3.7418 -0.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1170 1.2719 -1.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5179 2.6374 -0.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7487 2.5225 0.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3070 -0.8788 -1.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2657 2.4976 0.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4206 -1.9676 -0.9701 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3759 1.3981 1.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9584 -0.8343 0.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 20 1 0 0 0 0 2 9 1 0 0 0 0 2 30 1 0 0 0 0 3 21 1 0 0 0 0 3 68 1 0 0 0 0 4 26 1 0 0 0 0 4 71 1 0 0 0 0 5 10 1 0 0 0 0 5 18 1 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 38 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 10 17 1 0 0 0 0 10 39 1 0 0 0 0 11 12 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 21 1 0 0 0 0 12 42 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 18 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 24 1 0 0 0 0 20 26 2 0 0 0 0 21 25 1 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 23 56 1 0 0 0 0 24 29 2 0 0 0 0 24 57 1 0 0 0 0 25 31 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 29 64 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 31 32 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 33 72 1 0 0 0 0 34 36 2 0 0 0 0 34 73 1 0 0 0 0 35 37 2 0 0 0 0 35 74 1 0 0 0 0 36 37 1 0 0 0 0 36 75 1 0 0 0 0 37 76 1 0 0 0 0 M END > 71625149 > 1 > 1 7 25 23 9 8 11 10 15 13 12 27 17 3 21 4 24 22 6 19 16 14 5 20 18 2 26 > 44 1 -0.36 10 0.27 16 -0.14 17 0.14 18 0.27 19 -0.14 2 -0.56 20 0.08 21 0.28 22 0.37 23 -0.19 24 -0.15 26 0.08 27 -0.2 28 -0.2 29 -0.15 3 -0.68 30 0.28 31 0.14 32 -0.14 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 4 -0.53 5 -0.81 56 0.1 57 0.15 60 0.1 61 0.1 62 0.1 63 0.1 64 0.15 68 0.4 7 0.14 71 0.45 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 8 0.28 9 0.28 > 9.4 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 donor 1 5 cation 5 1 7 8 16 20 rings 6 16 19 20 24 26 29 rings 6 32 33 34 35 36 37 rings 6 5 6 7 10 15 18 rings 6 6 7 10 16 17 19 rings 8 6 7 8 9 11 12 13 14 rings > 37 > 7 > 0 > 0 > 0 > 0 > 1 > 2 > 0444E9BD00000001 > 164.1452 > 62.786 > 10190108 129 18337397028384288717 10258939 38 17458337495095173173 10316853 100 18411421734602652191 11963148 33 18336256873698106299 1361 2 18410573981595241819 13692114 37 18197206160559258251 14068700 686 18188205386813248773 14863182 85 18335985285392511805 15347590 135 18059280015856542768 15439362 3 18196090177754072960 15483637 11 17977946010119751099 15721738 202 17775288235744721081 16112460 7 18343306959724880163 16993438 75 18116720801779903123 18365409 1 18264494064418396798 19319366 153 18339355275552265935 20028762 73 18343299262800815207 21133410 62 18189033392637575823 21344244 181 18342185431852502438 21521721 280 18341333365948561096 22956985 138 17830162507825277306 23516275 137 17059239010765762935 25222932 49 18342733006043829567 3178227 256 18410858789187272073 3737641 26 18195809566402022023 404807 78 17822868588278373323 4073 2 18410579483722557089 4340502 62 18410570682717421524 4461854 278 18336842986858470251 4756261 7 17684055047571757386 58260988 647 16844466942198810070 70251023 43 17983586208390826150 > 732.98 15.05 6.16 1.23 33.65 10 -0.03 -6.12 -0.84 -1.37 1.14 -0.56 0.11 0.37 > 1640.402 > 385.5 > 2 5 10 $$$$