34328 -OEChem-06201302293D 60 63 0 0 0 0 0 0 0999 V2000 -4.6555 -2.3429 0.0455 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0343 -1.9620 -1.5108 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8071 0.0274 0.9866 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6174 0.2864 3.2136 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6340 -0.2116 0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1755 -0.4056 1.5371 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5583 0.6333 -0.6607 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7270 -0.8914 1.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1280 0.1256 -0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5781 -0.4044 1.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0184 0.4426 -0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5344 0.5904 0.4897 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7159 -1.5840 -0.5696 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0651 0.2439 0.6159 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7272 0.8205 1.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5557 0.6543 -1.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9865 1.3078 -0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3129 -1.1294 -0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9827 1.4142 0.9314 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8112 1.2481 -1.4727 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3778 0.2591 2.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5246 1.6280 -0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3367 1.1431 0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7751 -2.1507 0.7287 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3928 2.3459 -0.6976 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0562 -1.2449 -1.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1649 2.0994 -0.5035 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9988 -3.3880 0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2209 3.3022 -1.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2798 -2.4822 -1.9966 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6069 3.1789 -1.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7511 -3.5537 -1.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2292 0.5525 2.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8241 -1.1064 2.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7441 0.6683 -1.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6193 1.6736 -0.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6339 -1.9112 1.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4809 -0.9385 2.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5212 0.8807 -0.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9539 -0.8252 -0.9556 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7212 -1.4152 0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7975 -0.4429 2.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3403 1.5818 0.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3144 0.6477 -0.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3618 0.6694 2.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0210 0.3612 -2.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7245 -3.2359 -0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5401 1.7079 1.8161 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2340 1.4133 -2.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5025 2.0893 -0.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7871 0.3085 0.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9826 -2.0754 1.7884 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3280 2.4969 -0.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6972 -0.4231 -2.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2441 2.0030 -0.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3657 -4.2229 0.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7876 4.1430 -1.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0887 -2.6111 -3.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2517 3.9233 -1.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9256 -4.5169 -1.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 47 1 0 0 0 0 2 13 2 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 21 3 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 9 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 12 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 21 1 0 0 0 0 15 19 1 0 0 0 0 15 45 1 0 0 0 0 16 20 2 0 0 0 0 16 46 1 0 0 0 0 17 23 2 0 0 0 0 17 25 1 0 0 0 0 18 24 2 0 0 0 0 18 26 1 0 0 0 0 19 22 2 0 0 0 0 19 48 1 0 0 0 0 20 22 1 0 0 0 0 20 49 1 0 0 0 0 22 50 1 0 0 0 0 23 27 1 0 0 0 0 23 51 1 0 0 0 0 24 28 1 0 0 0 0 24 52 1 0 0 0 0 25 29 2 0 0 0 0 25 53 1 0 0 0 0 26 30 2 0 0 0 0 26 54 1 0 0 0 0 27 31 2 0 0 0 0 27 55 1 0 0 0 0 28 32 2 0 0 0 0 28 56 1 0 0 0 0 29 31 1 0 0 0 0 29 57 1 0 0 0 0 30 32 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 M END > 34328 > 1 > 1 21 23 30 3 7 27 4 18 22 15 19 8 12 20 14 29 25 24 17 10 5 26 13 9 6 16 28 11 31 2 > 45 1 -0.65 10 0.27 11 -0.14 13 0.66 14 0.49 15 -0.15 16 -0.15 17 -0.14 18 -0.14 19 -0.15 2 -0.57 20 -0.15 21 0.36 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.81 30 -0.15 31 -0.15 32 -0.15 4 -0.56 45 0.15 46 0.15 47 0.5 48 0.15 49 0.15 5 0.2 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 60 0.15 8 0.27 9 0.27 > 8.2 > 9 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 acceptor 3 1 2 13 anion 6 11 15 16 19 20 22 rings 6 17 23 25 27 29 31 rings 6 18 24 26 28 30 32 rings 6 3 5 6 7 8 9 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000861800000001 > 106.467 > 45.728 > 10554248 39 18272362028430547621 10675989 125 18335140839093155482 10721379 63 18340783550632287398 11421498 54 17988379138869822376 12539747 72 17976246161254314768 12539765 74 17458636648831656270 12788726 201 17131845226602943081 13533116 47 17703225114131258019 14118638 360 18341613771968895503 14664723 55 17981607066767721625 15183329 4 16558747889507660961 15840311 113 18261118414346983949 17844677 252 18262520278138435405 17899979 129 18337399361022107140 21033648 29 16226613030617312144 22393880 68 17203044213681462062 23522609 53 17774181028052918353 23559900 14 18343582923683777266 255183 451 18055924186979806766 27425 322 18186799205804022171 3004659 81 17988362568195118294 34797466 226 18334013878777672761 376196 1 17899137389165297704 394071 54 18186807984448215077 397830 11 18041012764849444475 4073 2 18261680367039635659 4093350 32 18407761434645334408 4098825 35 18408324406237057507 4197921 191 18272375244240537569 44317340 157 18261122858735756195 46194498 28 18337392639138806470 504579 68 17632584837551847573 5104073 3 16588298415096733449 513532 50 17894354363181150902 5951187 136 17967814938229548216 > 636.84 18.8 3.53 1.91 25.42 0.83 0.77 -10.11 -3.28 -7.02 -1.92 -0.91 0.29 -0.18 > 1386.428 > 341.7 > 2 5 10 $$$$