44489694 -OEChem-04262421413D 92 95 0 1 0 0 0 0 0999 V2000 -1.4319 2.9400 0.6281 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 1.1933 3.8377 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2656 1.3619 -1.4673 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5025 -0.1958 2.2506 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4569 3.0791 -4.3103 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8291 -0.4533 0.6307 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 2.8104 -2.3643 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7044 0.9548 -3.3944 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5464 -4.3353 4.2838 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5072 0.5083 0.6737 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2898 1.7732 -0.2042 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5899 -0.6703 0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2576 1.9218 -1.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9657 0.0374 0.7212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7496 -0.2263 -0.4784 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2060 3.2751 1.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5206 3.8894 2.6491 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3533 -0.5006 1.9323 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7246 4.1704 3.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4410 1.1274 -0.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6344 2.9715 3.8278 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7671 -1.3577 -0.5495 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 1.8144 4.6389 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5044 -1.0135 3.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0681 -0.1659 3.9748 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0617 4.2363 -2.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9217 2.3340 -3.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3629 -2.4010 3.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4206 2.3141 5.9547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3965 -2.9370 4.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8539 -0.7091 4.9934 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0089 -2.0925 5.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0454 0.1636 -4.2999 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2721 -1.1824 -4.5445 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0799 -5.2208 3.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3346 -4.9050 5.3587 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1213 0.7703 -4.9483 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5129 -1.9233 -5.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3515 -1.8093 -3.9008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8933 0.0418 -5.8484 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5922 -1.2964 -6.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1955 -3.2693 -5.7044 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6526 -3.1475 -4.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8806 -3.8761 -5.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2749 0.7858 1.7031 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2808 1.7652 -0.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9165 -1.5745 0.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6845 -0.8934 -0.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5679 0.9718 -1.8082 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1959 2.3648 -1.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0922 -0.7250 1.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6387 0.8657 0.9655 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2860 -0.4102 -0.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1955 -0.2285 -1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4025 2.3815 1.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3484 3.9781 0.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2256 3.2542 3.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0613 4.8311 2.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4096 4.6537 4.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3355 4.9143 2.9678 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0922 1.1944 0.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7322 1.9509 -0.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4939 3.3586 4.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0437 2.5701 2.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 -1.3571 0.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3602 -1.2874 -1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2643 -2.3315 -0.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8219 1.1022 4.8593 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6287 4.6175 -1.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6588 4.8109 -3.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1491 4.3500 -2.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8557 -3.0256 2.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1707 1.4742 6.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5089 2.8689 5.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1285 2.9515 6.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3621 -0.0651 5.7052 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6782 2.2342 -1.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6230 -2.4622 5.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2141 0.4050 -2.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1702 -5.1134 3.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2952 -5.0348 2.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1315 -6.2730 3.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9200 -4.6394 6.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3784 -4.5769 5.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3491 -5.9997 5.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4272 1.7916 -4.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9994 -1.2935 -3.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7382 0.5108 -6.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2109 -1.8474 -6.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7852 -3.8581 -6.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4917 -3.6203 -3.6537 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1159 -4.9177 -5.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 16 1 0 0 0 0 2 23 1 0 0 0 0 2 25 1 0 0 0 0 3 20 1 0 0 0 0 3 77 1 0 0 0 0 4 18 2 0 0 0 0 5 27 2 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 6 18 1 0 0 0 0 7 13 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 27 1 0 0 0 0 8 33 1 0 0 0 0 8 79 1 0 0 0 0 9 30 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 45 1 0 0 0 0 11 13 1 0 0 0 0 11 46 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 15 20 1 0 0 0 0 15 22 1 0 0 0 0 15 54 1 0 0 0 0 16 17 1 0 0 0 0 16 55 1 0 0 0 0 16 56 1 0 0 0 0 17 19 1 0 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 18 24 1 0 0 0 0 19 21 1 0 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 20 61 1 0 0 0 0 20 62 1 0 0 0 0 21 23 1 0 0 0 0 21 63 1 0 0 0 0 21 64 1 0 0 0 0 22 65 1 0 0 0 0 22 66 1 0 0 0 0 22 67 1 0 0 0 0 23 29 1 0 0 0 0 23 68 1 0 0 0 0 24 25 2 0 0 0 0 24 28 1 0 0 0 0 25 31 1 0 0 0 0 26 69 1 0 0 0 0 26 70 1 0 0 0 0 26 71 1 0 0 0 0 28 30 2 0 0 0 0 28 72 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 30 32 1 0 0 0 0 31 32 2 0 0 0 0 31 76 1 0 0 0 0 32 78 1 0 0 0 0 33 34 1 0 0 0 0 33 37 2 0 0 0 0 34 38 1 0 0 0 0 34 39 2 0 0 0 0 35 80 1 0 0 0 0 35 81 1 0 0 0 0 35 82 1 0 0 0 0 36 83 1 0 0 0 0 36 84 1 0 0 0 0 36 85 1 0 0 0 0 37 40 1 0 0 0 0 37 86 1 0 0 0 0 38 41 1 0 0 0 0 38 42 2 0 0 0 0 39 43 1 0 0 0 0 39 87 1 0 0 0 0 40 41 2 0 0 0 0 40 88 1 0 0 0 0 41 89 1 0 0 0 0 42 44 1 0 0 0 0 42 90 1 0 0 0 0 43 44 2 0 0 0 0 43 91 1 0 0 0 0 44 92 1 0 0 0 0 M END > 44489694 > 1.2 > 3 8 37 22 42 11 52 46 20 26 40 4 38 50 14 44 31 12 35 39 28 30 18 36 27 2 51 45 47 49 29 21 15 6 10 33 41 7 24 48 5 53 19 32 25 16 34 43 17 23 9 13 1 > 47 1 -0.56 11 0.28 12 0.3 13 0.3 15 0.3 16 0.28 18 0.54 2 -0.36 20 0.28 23 0.28 24 0.09 25 0.08 26 0.3 27 0.69 28 -0.15 3 -0.68 30 0.1 31 -0.15 32 -0.15 33 0.12 35 0.37 36 0.37 37 -0.15 39 -0.15 4 -0.57 40 -0.15 41 -0.15 42 -0.15 43 -0.15 44 -0.15 5 -0.57 6 -0.66 7 -0.66 72 0.15 76 0.15 77 0.4 78 0.15 79 0.37 8 -0.55 86 0.15 87 0.15 88 0.15 89 0.15 9 -0.84 90 0.15 91 0.15 92 0.15 > 10.2 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 8 donor 1 9 cation 6 24 25 28 30 31 32 rings 6 33 34 37 38 40 41 rings 6 34 38 39 42 43 44 rings > 44 > 4 > 0 > 0 > 0 > 0 > 1 > 2 > 02A6DBDE00000003 > 169.251 > 55.849 > 10462674 369 16163767105656663303 10622 236 15389401896667345365 12128747 34 15450202673586183726 12422481 6 14249437114502399242 12633046 712 15167312625568517358 13383668 40 15740690475769011294 13636023 51 15235995801373105350 144659 178 15965591005137691731 14950920 106 15604450952085852214 17909252 39 15671725795613957813 19319366 153 15308620906313534432 23559900 14 14952263569854936895 3493558 16 15953207278651506252 6669772 16 14874879091247682189 77296 10 15739280760132956816 > 856.23 14.34 6.58 2.54 7.94 3.11 -0.69 9.26 -1.42 -5.92 2.7 1.21 -0.95 -2.2 > 1794.615 > 481.8 > 2 5 10 $$$$