5994201 -OEChem-04192411193D 58 61 0 1 0 0 0 0 0999 V2000 4.4124 0.8138 1.1690 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9006 4.4404 -1.0084 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0273 3.5394 0.8824 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2829 -1.8653 0.1199 N 0 0 3 0 0 0 0 0 0 0 0 0 4.2094 -1.0222 -0.6310 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0790 -1.0619 1.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8797 -1.7261 0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9481 -2.8036 -0.7621 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0774 -0.1893 0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1044 -1.4515 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3159 0.3059 0.4484 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2444 -1.3417 -1.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1273 -1.9732 1.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3257 1.0938 0.5814 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3583 -1.3071 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8567 -1.2044 -1.1262 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7397 -1.8358 1.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5161 -0.2362 0.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0439 -4.1647 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5201 2.1949 -0.4609 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4176 1.3398 0.7128 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4341 0.5412 -0.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8754 0.1815 0.5111 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5645 -0.7942 -0.4407 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6376 2.6090 0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6540 1.8101 -0.8872 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2026 0.5244 0.8153 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6213 -1.4485 -1.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7558 2.8440 -0.6226 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7355 3.4377 -0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2296 -0.1382 0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9450 -1.1122 -0.8123 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6082 -0.9744 2.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0451 -1.5454 1.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9585 -2.4536 -1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4267 -2.9004 -1.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8158 -1.1336 -1.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6046 -2.2838 2.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6468 1.4533 1.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2501 0.9272 0.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8685 -2.2367 -0.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3757 -0.9009 -2.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1662 -2.0338 2.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5657 -4.8699 -0.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5934 -4.1089 0.8457 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0505 -4.5730 0.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5727 2.4822 -0.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1727 1.8445 -1.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5431 1.1716 1.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1434 -0.2541 -0.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9380 3.4138 0.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5249 1.9935 -1.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4324 1.2838 1.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4102 -2.2110 -1.8548 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9271 3.8321 -1.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2640 0.1122 0.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7567 -1.6169 -1.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3872 5.2395 -0.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 23 1 0 0 0 0 2 30 1 0 0 0 0 2 58 1 0 0 0 0 3 30 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 18 2 0 0 0 0 5 24 1 0 0 0 0 6 11 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 19 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 9 18 1 0 0 0 0 10 15 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 21 2 0 0 0 0 11 22 1 0 0 0 0 12 16 1 0 0 0 0 12 37 1 0 0 0 0 13 17 2 0 0 0 0 13 38 1 0 0 0 0 14 20 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 30 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 25 1 0 0 0 0 21 49 1 0 0 0 0 22 26 2 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 27 2 0 0 0 0 24 28 2 0 0 0 0 25 29 2 0 0 0 0 25 51 1 0 0 0 0 26 29 1 0 0 0 0 26 52 1 0 0 0 0 27 31 1 0 0 0 0 27 53 1 0 0 0 0 28 32 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 31 32 2 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 M END > 5994201 > 1 > 1 80 27 59 56 46 91 47 53 89 25 84 9 81 39 35 58 78 50 66 31 69 23 55 3 86 61 54 88 79 83 6 92 72 40 52 85 44 43 90 49 75 26 37 74 60 87 17 28 62 38 36 71 63 70 8 42 51 73 65 13 48 77 24 45 68 67 11 82 34 19 33 20 14 21 15 30 32 18 41 10 2 12 5 57 16 7 76 4 22 64 29 > 46 1 -0.08 10 0.03 11 -0.14 12 -0.15 13 -0.15 14 0.14 15 -0.18 16 -0.15 17 -0.15 18 0.33 2 -0.65 20 0.06 21 -0.15 22 -0.15 23 0.04 24 0.23 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.66 31 -0.15 32 -0.15 37 0.15 38 0.15 4 -0.84 41 0.15 42 0.15 43 0.15 49 0.15 5 -0.57 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 0.5 6 0.51 7 0.1 8 0.37 9 -0.09 > 9 > 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 acceptor 3 2 3 30 anion 5 1 5 18 23 24 rings 6 11 21 22 25 26 29 rings 6 23 24 27 28 31 32 rings 6 7 10 12 13 16 17 rings > 32 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 005B76D900000001 > 96.7639 > 45.802 > 10006869 2 18120643643790545715 100830 39 18411982442820534681 10554248 39 16200159798548715196 10674148 151 18186519896250075234 11135926 11 16200441264276674166 12107698 1 18339078319450576383 12166972 35 18129383876616048922 12516196 113 18338234968494558822 14028597 1 17676479498507713032 14117953 113 18335695010862008805 14294032 229 18043817481515847596 14466204 15 18408602552492547867 14675019 173 18334858320946385100 14856354 85 16805331010913654451 15021287 119 18270116954082525503 15183329 4 18271805692357879722 15238133 3 18260274053065245366 15276724 80 18268430123257096094 15461852 350 17560795559143248647 15849732 13 18272651242468813780 15890870 6 18336261225164323285 15975801 100 17241312565794829733 16087824 20 18265052436448902573 16990350 14 17832711548950577661 18336668 15 18259991470003485149 21033648 29 17916851526141604578 23522609 53 17458925781107361006 249057 3 18341894125975109055 4144715 1 18191026909532531122 437815 12 18335701697561079030 46939830 39 17894357665531766493 6009941 240 17822017492614612346 6086070 43 18189311603000790583 6328613 192 18260837015930448932 9831232 110 18202013106044556118 > 640.69 21.46 4.25 1.12 22.78 2.4 0.04 -2.05 -2.24 -6.78 -0.61 0.09 -0.1 1.25 > 1370.621 > 355.5 > 2 5 10 $$$$