64622 -OEChem-03282418033D 70 74 0 0 0 0 0 0 0999 V2000 2.9743 -0.8130 -2.3994 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1167 -0.4280 0.5338 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1874 -2.0865 -0.4624 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4624 -2.2503 0.2542 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3755 -0.1449 -0.0042 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8865 0.2063 -0.4399 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8849 1.0096 0.8766 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5568 2.6387 -0.5175 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5570 1.6727 1.5875 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2976 -0.1573 0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9749 1.4655 -1.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9798 0.5032 0.7707 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9612 2.2601 -0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9673 1.3001 2.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6470 2.9201 0.6909 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3076 -0.9366 -1.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6374 -3.3204 -0.9756 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1274 -3.4162 -0.7763 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7263 -3.3289 0.7015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7886 -3.3682 0.9138 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8815 -2.5591 0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3335 -1.0266 1.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5852 -1.4198 -0.7017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9864 0.1642 0.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2768 0.8963 -0.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6357 0.7396 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8052 2.0997 -0.7771 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5229 1.7862 -0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6925 3.1461 -1.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0512 2.9893 -0.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1595 -0.5418 1.9545 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8877 0.7468 1.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6175 3.5305 -1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9090 1.8807 2.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2927 -1.0535 0.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9548 -0.3880 -0.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9828 1.7405 -1.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6054 1.2766 -2.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8761 -0.3617 1.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9641 0.7500 0.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6249 2.0713 -0.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3954 3.0956 0.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3837 2.1190 2.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9164 0.4207 2.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 3.2066 0.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0405 3.7669 1.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4956 -2.0996 0.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8740 -3.3993 -2.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1434 -4.1413 -0.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6482 -2.6081 -1.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7687 -4.3622 -1.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1465 -2.4301 1.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1704 -4.1787 1.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1423 -4.3197 0.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0187 -3.4033 1.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9814 -3.4677 -0.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3880 -2.7451 0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7943 -1.1590 2.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2807 -0.7726 1.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1793 -1.3349 -1.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6406 -1.6844 -0.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9401 1.0264 1.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4157 0.4101 -0.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7572 2.2543 -1.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5830 1.6711 -0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3263 4.0819 -1.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7422 3.8038 -0.9532 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1565 -0.4433 2.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8251 0.2161 2.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5501 -1.5315 2.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 26 1 0 0 0 0 2 31 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 3 47 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 32 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 8 33 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 17 18 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 19 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 23 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 24 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 2 0 0 0 0 27 29 1 0 0 0 0 27 64 1 0 0 0 0 28 30 1 0 0 0 0 28 65 1 0 0 0 0 29 30 2 0 0 0 0 29 66 1 0 0 0 0 30 67 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 M END > 64622 > 1.4 > 2 3 15 17 29 34 12 21 18 24 33 20 26 10 14 6 30 32 8 13 36 37 25 16 23 31 11 19 7 9 27 28 1 38 5 35 22 4 > 25 1 -0.57 16 0.57 17 0.3 2 -0.36 20 0.27 21 0.27 22 0.27 23 0.37 24 0.37 25 0.1 26 0.08 27 -0.15 28 -0.15 29 -0.15 3 -0.73 30 -0.15 31 0.28 4 -0.81 47 0.37 5 -0.84 6 0.06 64 0.15 65 0.15 66 0.15 67 0.15 > 11.4 > 11 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 cation 1 5 cation 6 25 26 27 28 29 30 rings 6 4 5 21 22 23 24 rings 6 6 7 8 10 11 13 rings 6 6 7 9 10 12 14 rings 6 6 8 9 11 12 15 rings 6 7 8 9 13 14 15 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0000FC6E00000002 > 94.0002 > 68.37 > 10675989 125 18268430122835577296 11211813 74 18191863432704513973 1200032 147 16806757069352884230 12104220 4 17603872225828554292 12107183 9 18188193344178469266 12422481 6 16878497930615858373 12633257 1 15285645416613064082 13402501 40 18412543223694418552 13617811 41 18261106422713436469 13773456 73 18187362108301605835 14068700 686 18340494490359327447 14251764 30 9439410137579296646 14294032 229 18198347457686967307 14468879 13 18261682553003883803 14739800 52 17896033235922258667 14790565 3 18195531385976469891 14904385 31 18334294309566043820 15183329 4 17132114637201563985 15276724 80 18272930562206372959 15351339 4 18197771112300217401 18608769 82 18338520867250778491 19053607 189 18410006663386293252 19301679 30 8934701341642302695 20715895 44 18410852136203322034 21033648 29 18261118443746512327 21049683 118 17313950710720459467 21388113 180 18409168805260255057 23559900 14 18342460296847852374 23569914 2 17027085910820118125 24204213 276 17755843236356402026 2747138 104 18041862691828322763 2838139 119 18411975871188775886 3298306 158 18343577464621581795 376196 1 18411418406061961910 44317340 157 18271529689543803527 508180 173 17905062356278829150 508706 21 18267585891289710670 5109719 28 18408893927859421537 5265222 85 18264773336066750164 550186 83 16226340192048947684 57091435 61 18335699399695384467 5951187 136 18056483841938613191 6036956 94 17758677041605626661 6176135 31 18335139786816183541 6695519 79 18266485169025055499 7970288 3 10015597098697700876 9849439 229 18260833717152647750 > 611.28 17.81 4.64 1.53 12.27 2.18 0.16 -15.16 1.54 0.16 -0.66 -0.94 -0.03 2.89 > 1302.147 > 333.4 > 2 5 10 $$$$