69711398 -OEChem-04262419543D 61 64 0 0 0 0 0 0 0999 V2000 -6.5281 0.6923 -0.6261 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.2437 -1.1240 0.5350 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.3970 0.7477 1.2302 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2031 1.4695 0.6914 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5306 -2.0320 -1.8845 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3833 3.5207 1.6194 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2844 2.8765 -0.7916 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7223 -1.3050 -0.0468 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1937 -3.1547 1.3092 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0759 -1.9401 -0.1766 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3226 2.5659 0.9028 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8110 2.5220 2.3396 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1603 2.4986 -0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2698 3.5784 2.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8992 3.5553 0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2667 2.3836 1.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2238 1.6610 -0.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1169 0.6320 -0.4541 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0049 -0.6901 0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1381 0.8654 -1.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2903 3.0665 -1.6745 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2334 2.1032 -1.9948 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3268 -2.5169 0.4909 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -3.0037 0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1618 -2.2944 -0.7294 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6834 -4.2235 0.7004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1414 -1.2322 -0.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5476 -4.9095 1.5466 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7804 -4.3375 1.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3077 -0.9720 -0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3565 -0.2750 -0.6653 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0238 -0.7951 -2.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2391 0.1621 -1.9848 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0726 -0.0978 -2.7043 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6035 0.0030 0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8346 3.5332 0.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6465 2.6813 3.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4284 1.5196 2.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2812 1.4941 -0.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5240 2.6423 -1.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1876 4.5744 2.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6474 3.4984 3.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7402 3.4570 -0.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4758 4.5499 0.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1258 2.4137 1.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6742 2.4314 2.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7716 1.4151 1.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -1.3616 -0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1397 -0.5429 1.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8663 0.0942 -1.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2404 -0.9984 -0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3205 4.0483 -2.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0209 2.3076 -2.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2867 -4.6559 0.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2440 -2.2112 0.7902 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2659 -5.8625 1.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4909 -4.8325 2.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4026 -1.3101 0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1541 -0.9564 -2.7252 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0439 0.7069 -2.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9818 0.2437 -3.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 35 1 0 0 0 0 3 35 1 0 0 0 0 4 11 1 0 0 0 0 4 17 1 0 0 0 0 5 25 2 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 21 2 0 0 0 0 8 19 1 0 0 0 0 8 23 1 0 0 0 0 8 51 1 0 0 0 0 9 23 1 0 0 0 0 9 29 2 0 0 0 0 10 25 1 0 0 0 0 10 27 1 0 0 0 0 10 55 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 13 40 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 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 22 2 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 28 2 0 0 0 0 26 54 1 0 0 0 0 27 30 1 0 0 0 0 27 32 2 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 30 31 2 0 0 0 0 30 58 1 0 0 0 0 31 33 1 0 0 0 0 31 35 1 0 0 0 0 32 34 1 0 0 0 0 32 59 1 0 0 0 0 33 34 2 0 0 0 0 33 60 1 0 0 0 0 34 61 1 0 0 0 0 M END > 69711398 > 1.4 > 1 84 8 39 36 2 40 20 41 62 4 44 11 37 24 18 73 67 83 91 27 68 78 34 47 33 69 92 65 51 31 64 49 26 48 7 76 81 5 90 6 50 60 57 21 45 93 70 66 38 71 77 12 25 3 86 75 22 10 42 9 35 43 28 29 52 46 87 15 14 19 59 72 61 63 80 32 85 74 79 23 82 56 58 13 30 16 54 55 88 89 53 17 > 45 1 -0.34 10 -0.55 11 0.28 14 0.27 15 0.27 16 0.27 17 0.39 18 -0.14 19 0.51 2 -0.34 20 -0.15 21 0.16 22 -0.15 23 0.41 24 0.09 25 0.54 26 -0.15 27 0.12 28 -0.15 29 0.16 3 -0.34 30 -0.15 31 -0.14 32 -0.15 33 -0.15 34 -0.15 35 1.16 4 -0.36 5 -0.57 50 0.15 51 0.4 52 0.15 53 0.15 54 0.15 55 0.37 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.81 60 0.15 61 0.15 7 -0.62 8 -0.87 9 -0.62 > 10.2 > 12 1 10 donor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 acceptor 1 8 cation 1 8 donor 1 9 acceptor 6 27 30 31 32 33 34 rings 6 6 11 12 13 14 15 rings 6 7 17 18 20 21 22 rings 6 9 23 24 26 28 29 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 0427B62600000001 > 103.3828 > 60.945 > 10165383 225 18114747152331682030 10653451 467 16105263483818249527 10675989 125 18340485659858794920 12788726 201 18131641057966045016 14028597 1 18342182145811727828 14114211 68 18115606919027381310 14114211 80 18264783227296616902 14117953 113 16611104137108182252 151778 21 18115014303529065862 15351339 4 18341328993502678664 17138139 8 18131071571309626564 19319366 153 18409724097392489438 20764821 26 18194096715863789042 21133410 52 18192147106298616570 21133410 62 18336280032330013427 21315764 21 17972287686748415141 21927370 108 17684360664633445482 25019877 29 13089047005940601060 3178227 256 18113333082011137450 4058900 60 18261406562636651287 474144 1 18340767031291326523 5252454 2 18263633125238706878 57527573 199 17912620687566803640 7226269 152 18197208364668823872 > 661.82 11.08 6.39 2.37 10.98 4.13 -0.04 -3.09 -4.49 -5.97 4.36 0.21 -1.16 -3.61 > 1426.475 > 362.7 > 2 5 10 $$$$