22612662 -OEChem-04232402023D 80 84 0 0 0 0 0 0 0999 V2000 -6.6250 -4.2051 0.3794 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9048 1.8181 -0.9147 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1661 -1.9357 -2.5424 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7833 -1.7502 0.2667 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4428 -2.3882 2.4618 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2833 3.0967 0.8185 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8843 2.2101 0.4933 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2901 -4.6832 0.2022 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5133 -3.0489 1.7696 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8808 -0.6749 -0.2315 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 0.4319 -0.3765 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5639 -1.0889 -0.2330 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5152 3.1470 -0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0048 3.8969 1.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6009 2.2004 -0.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3180 4.6304 0.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9130 2.9369 -0.9171 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3919 3.6881 0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2304 2.3785 0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6635 1.7309 -1.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3841 0.9886 -0.7933 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1981 -0.3075 -0.4257 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1112 0.3658 -0.4612 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2652 -1.2500 -0.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7201 -2.0369 -1.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8518 -1.3765 1.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5628 -0.2295 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 -0.6102 -0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7622 -0.4247 -0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4643 0.8914 0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0469 0.9929 0.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8897 -2.2866 1.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7580 -2.9470 -1.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4259 -2.4837 -0.5988 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5255 1.7957 0.4647 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3429 -3.0719 0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0736 -0.8834 -0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8424 1.3508 0.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1099 0.0313 -0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4182 -3.3915 0.6006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0579 -2.7858 -2.8275 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5514 -1.5383 2.7479 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5080 3.8732 -0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3356 2.9430 -0.6429 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2997 3.8932 -0.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1460 3.1910 1.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2468 4.6197 1.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3020 1.7375 -1.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7754 1.3880 0.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1466 5.4369 0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6685 5.1012 1.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6809 2.2216 -1.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7766 3.6453 -1.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6661 2.9674 1.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2963 4.2579 0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4883 3.0667 0.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4194 1.6176 0.9431 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4898 2.4945 -1.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3680 1.0161 -1.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6429 1.3425 -0.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5041 -0.7702 1.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 1.8687 0.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1064 -3.5549 -1.9323 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2688 -2.7516 -1.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5135 -2.6126 -1.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2955 -1.9089 -0.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1385 -0.3010 -0.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6444 -2.4948 -3.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2733 -2.6902 -2.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3895 -3.8271 -2.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9122 4.8899 -0.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5496 3.4877 -1.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4721 3.9245 0.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9170 -1.7781 3.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3642 -1.6961 2.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2395 -0.4890 2.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1592 3.5898 -0.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5329 3.5699 -1.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7022 2.2620 -1.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2828 -5.3016 0.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 1 36 1 0 0 0 0 2 21 1 0 0 0 0 2 23 1 0 0 0 0 3 25 1 0 0 0 0 3 41 1 0 0 0 0 4 28 2 0 0 0 0 5 32 1 0 0 0 0 5 42 1 0 0 0 0 6 35 1 0 0 0 0 6 43 1 0 0 0 0 7 38 1 0 0 0 0 7 44 1 0 0 0 0 8 40 1 0 0 0 0 8 80 1 0 0 0 0 9 40 2 0 0 0 0 10 22 1 0 0 0 0 10 23 2 0 0 0 0 11 23 1 0 0 0 0 11 28 1 0 0 0 0 11 60 1 0 0 0 0 12 27 1 0 0 0 0 12 29 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 13 45 1 0 0 0 0 14 16 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 17 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 18 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 20 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 21 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 22 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 25 33 2 0 0 0 0 26 32 1 0 0 0 0 26 61 1 0 0 0 0 27 28 1 0 0 0 0 27 31 2 0 0 0 0 29 30 2 0 0 0 0 29 37 1 0 0 0 0 30 31 1 0 0 0 0 30 35 1 0 0 0 0 31 62 1 0 0 0 0 32 36 2 0 0 0 0 33 36 1 0 0 0 0 33 63 1 0 0 0 0 34 40 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 35 38 2 0 0 0 0 37 39 2 0 0 0 0 37 66 1 0 0 0 0 38 39 1 0 0 0 0 39 67 1 0 0 0 0 41 68 1 0 0 0 0 41 69 1 0 0 0 0 41 70 1 0 0 0 0 42 74 1 0 0 0 0 42 75 1 0 0 0 0 42 76 1 0 0 0 0 43 71 1 0 0 0 0 43 72 1 0 0 0 0 43 73 1 0 0 0 0 44 77 1 0 0 0 0 44 78 1 0 0 0 0 44 79 1 0 0 0 0 M END > 22612662 > 1.4 > 1 7 2 10 3 9 8 12 5 4 6 11 > 43 1 -0.18 10 -0.57 11 -0.49 12 0.05 2 -0.08 20 0.18 21 -0.14 22 0.17 23 0.44 24 0.05 25 0.08 26 -0.15 27 -0.24 28 0.71 29 -0.15 3 -0.36 31 -0.15 32 0.08 33 -0.15 34 0.32 35 0.08 36 0.18 37 -0.15 38 0.08 39 -0.15 4 -0.57 40 0.66 41 0.28 42 0.28 43 0.28 44 0.28 5 -0.36 6 -0.36 60 0.37 61 0.15 62 0.15 63 0.15 66 0.15 67 0.15 7 -0.36 8 -0.65 80 0.5 9 -0.57 > 14.2 > 15 1 11 donor 1 12 cation 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 8 9 40 anion 5 12 27 29 30 31 rings 5 2 10 21 22 23 rings 6 13 14 15 16 17 18 rings 6 24 25 26 32 33 36 rings 6 29 30 35 37 38 39 rings > 44 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 01590AB600000001 > 130.9444 > 76.284 > 10050765 1 18410572851317573434 10580692 12 18410012148074912857 12539765 74 17487900000138909197 14118638 360 18410004459867422134 14394314 77 18334293154187965069 14856354 85 16558193846451586343 15064986 266 18413107260443169951 15347591 1 18412262813743379982 19315958 150 18336829680353162429 24771293 8 18113337540297837772 2747138 104 18189341349390531450 335507 130 18268148833238500276 4073 2 18335139786905204450 44802255 64 17775283881228008703 5104073 3 18260544489965748314 6086070 43 17131537406397214497 6698420 124 18196378009919918937 > 855.19 29.03 6.38 1.6 27.85 0.56 0 21.52 5.68 -9.12 0.83 -3.07 -1.37 0.02 > 1823.723 > 482.6 > 2 5 10 $$$$