49789314 -OEChem-05042411233D 64 68 0 0 0 0 0 0 0999 V2000 0.4390 -5.2861 0.4833 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0945 5.7360 1.4603 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0128 0.3055 -0.1386 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7337 1.1481 0.0752 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7299 -0.7082 -0.2021 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4809 -2.0914 -0.0748 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5486 -4.3145 0.2703 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3591 1.7198 -0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9731 -0.4952 0.6313 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8008 1.8640 -0.8033 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3943 -0.2800 0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6685 -0.0825 -0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1118 1.3381 -0.3761 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3014 -1.3481 -0.5767 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6956 0.7962 0.3574 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9885 -0.8562 -0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4289 -1.2656 -0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9614 -1.7350 -0.5575 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3557 0.4094 0.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3899 -0.3298 -0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1644 -2.0202 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8514 0.0698 -0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8567 -2.6603 0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1569 -3.0172 0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8493 1.5017 -0.5238 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9105 -0.8021 -0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2752 2.3301 0.4404 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4218 2.0564 -1.6686 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2735 3.7132 0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4200 3.4396 -1.8489 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6641 -5.3692 0.4328 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8459 4.2680 -0.8846 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6754 4.5777 1.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3702 -6.6912 0.5832 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5098 4.0791 2.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6992 2.1951 -1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2430 2.2509 0.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9141 -0.2086 1.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7480 -1.5664 0.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0502 2.9319 -0.8255 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8746 1.4902 -1.8336 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0879 -0.8157 0.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4869 -0.7229 -0.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3766 2.4013 -0.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8105 0.8337 0.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2743 0.9530 -1.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0422 -2.0394 -0.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9481 1.7809 0.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7121 -2.7174 -0.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6363 1.1132 0.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1829 0.7193 -0.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0224 -3.3210 0.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9649 -0.5717 -0.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5475 -4.5062 0.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8521 1.8930 1.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8713 1.4265 -2.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8642 3.8715 -2.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8503 5.3431 -1.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6567 -7.5074 0.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1643 -6.7875 -0.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8015 -6.7603 1.5855 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8815 4.9304 2.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8863 3.3831 1.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8934 3.5964 3.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 2 0 0 0 0 2 33 2 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 21 2 0 0 0 0 6 26 1 0 0 0 0 7 24 1 0 0 0 0 7 31 1 0 0 0 0 7 54 1 0 0 0 0 8 10 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 11 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 18 1 0 0 0 0 14 47 1 0 0 0 0 15 19 2 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 17 23 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 22 26 2 0 0 0 0 23 24 2 0 0 0 0 23 52 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 26 53 1 0 0 0 0 27 29 1 0 0 0 0 27 55 1 0 0 0 0 28 30 2 0 0 0 0 28 56 1 0 0 0 0 29 32 2 0 0 0 0 29 33 1 0 0 0 0 30 32 1 0 0 0 0 30 57 1 0 0 0 0 31 34 1 0 0 0 0 32 58 1 0 0 0 0 33 35 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 M END > 49789314 > 1 > 1 26 10 20 25 19 8 27 7 15 28 24 6 18 17 21 9 13 23 2 29 14 11 4 16 12 3 22 5 > 47 1 -0.57 10 0.27 11 0.27 12 0.1 13 0.27 14 -0.15 15 -0.15 16 0.03 17 -0.03 18 -0.15 19 -0.15 2 -0.57 20 -0.18 21 0.14 22 -0.2 23 -0.15 24 0.15 25 0.05 26 0.08 27 -0.15 28 -0.15 29 0.09 3 -0.84 30 -0.15 31 0.57 32 -0.15 33 0.42 34 0.06 35 0.06 4 -0.81 47 0.15 48 0.15 49 0.15 5 0.33 50 0.15 51 0.15 52 0.15 53 0.15 54 0.37 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.57 7 -0.54 8 0.37 9 0.37 > 7.2 > 11 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 cation 1 7 donor 3 5 6 21 cation 5 5 6 21 22 26 rings 6 12 14 15 16 18 19 rings 6 25 27 28 29 30 32 rings 6 3 4 8 9 10 11 rings 6 5 17 20 21 23 24 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 02F7B98200000001 > 121.1483 > 55.939 > 10165383 225 18189060948957706268 10411042 1 17760084017379539170 10673678 19 18335993055125604189 10675989 125 18201155567461366136 11059845 2 17834366271865202624 11331351 85 17984974908983566446 11505856 67 17178859523293889460 1200032 147 17387420245366535108 12925494 130 18337109094151635817 13008946 170 18341314631469455637 13878862 14 18336248107516680189 13944108 23 18410300224548882788 13965767 371 17899957616413324380 14068700 686 18191590959420034227 14790565 3 18266461082246850767 14931854 50 18128838480585103340 15351339 4 18343028787409806432 15400415 2 18265053707616089349 15439362 3 18265900332049706844 15484559 13 18272378589740031934 15890870 6 18409452522669181188 18681886 176 18270957952003437786 19053607 189 18046906253758475180 19301679 30 17758666755908617090 19319366 153 18341611537868437822 19427546 62 18335143119520907327 21033648 29 18122062267378933932 21049683 118 17822842203792672699 21133410 221 15257476221306174440 21133410 62 18120390983791992952 21344244 78 18049987914663266090 22122407 14 18342470222891898161 22311459 1 18337671918949781230 23522609 53 17987816116282044497 23559900 14 18412256220794033355 23845131 108 18265334104329252938 255183 451 17910961240325472742 27425 322 18341335603515850799 3178227 256 18334857191269590330 354706 132 17832996318657289228 3886686 26 17906422745163702744 397830 11 17822870774732614281 4073 2 18113909243331590355 44317340 157 18412539934192575293 44555599 121 18271816658164027033 5109719 28 18338807800956355387 550186 72 16680910575529494150 653340 110 17329995106467403578 6695519 79 18123213426320397763 6697151 62 17756117031192510447 9777508 108 17834398204471572786 9849439 229 18195239147226750784 > 683.64 17.1 8.63 1.15 49.31 7.09 0.1 -13.33 -3.44 -16 3.19 -1.19 -1.58 -0.05 > 1499.918 > 371.9 > 2 5 10 $$$$