4037070 -OEChem-04192412383D 58 61 0 1 0 0 0 0 0999 V2000 4.3829 0.8140 1.1695 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9004 4.4395 -1.0111 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0270 3.5394 0.8801 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2688 -1.8610 0.1194 N 0 0 3 0 0 0 0 0 0 0 0 0 4.1797 -1.0226 -0.6299 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0639 -1.0561 1.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8654 -1.7235 0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9351 -2.7991 -0.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0765 -0.1900 0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1055 -1.4518 0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2992 0.3116 0.4469 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2299 -1.3396 -1.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1130 -1.9708 1.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3249 1.0934 0.5801 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3572 -1.3077 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8421 -1.2031 -1.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7253 -1.8341 1.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5151 -0.2371 0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0325 -4.1596 -0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5195 2.1941 -0.4626 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3978 1.3337 0.7151 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4154 0.5368 -0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8458 0.1813 0.5119 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5348 -0.7947 -0.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6165 2.6028 0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6339 1.8058 -0.8847 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1731 0.5240 0.8161 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5915 -1.4495 -1.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7344 2.8387 -0.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7352 3.4371 -0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1999 -0.1389 0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9152 -1.1133 -0.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5929 -0.9697 2.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0300 -1.5393 1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9452 -2.4482 -1.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4139 -2.8970 -1.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8013 -1.1313 -1.9954 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5905 -2.2808 2.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6416 1.4534 1.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2490 0.9267 0.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8666 -2.2381 -0.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3590 -0.9003 -2.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1501 -2.0316 2.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5549 -4.8646 -0.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5820 -4.1026 0.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0397 -4.5689 0.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5719 2.4818 -0.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1717 1.8433 -1.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5242 1.1632 1.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1246 -0.2584 -0.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9158 3.4069 0.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5046 1.9898 -1.5072 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4030 1.2837 1.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3803 -2.2123 -1.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9045 3.8268 -1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2343 0.1113 0.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7269 -1.6184 -1.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3872 5.2388 -0.7661 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 3 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 > 4037070 > 1 > 1 93 90 65 19 49 99 50 74 51 78 70 12 41 61 79 96 82 16 18 100 76 69 95 24 39 66 94 25 80 97 88 98 10 53 55 44 89 77 7 91 13 60 40 84 59 27 87 26 45 83 64 46 48 58 92 28 15 21 31 14 73 63 11 68 33 23 102 37 35 47 17 62 43 38 29 42 86 6 56 85 36 75 22 101 81 72 8 30 20 71 9 57 34 4 3 2 67 32 54 52 5 > 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 > 0 > 1 > 0 > 1 > 1 > 003D99CE00000001 > 98.5003 > 45.804 > 10006869 2 18120643643801108235 100830 39 18411982442809985177 10554248 39 16200159794264284412 10674148 151 18186519891955107954 11135926 11 16200159789310519510 12107698 1 18339078319450576383 12166972 35 18129383876621330170 12516196 113 18338234968494558826 14028597 1 17676478398996091752 14117953 113 18335695010862008813 14294032 229 18043534902727273604 14466204 15 18408602552487273115 14675019 173 18334858320956928116 14856354 85 16805331010913660955 15021287 119 18270116954082525503 15183329 4 18271805692368435714 15238133 3 18259992578093809462 15276724 80 18268430127557344636 15461852 350 17560795559137973895 15849732 13 18272932721729942236 15890870 6 18336261225159035533 15975801 100 17241312565784280237 16087824 20 18265052436464752813 16990350 14 17832711548934753405 18336668 15 18259991470003485149 21033648 29 17917131897232624850 23522609 53 17458925781112635758 249057 3 18341894125980377311 4144715 1 18191026909532524626 437815 12 18335701697561072542 46939830 39 17822300071493838557 6009941 240 17821736017637901690 6086070 43 18189311598705810303 6328613 192 18260555540964287788 9831232 110 18202013106044562622 > 640.69 21.3 4.24 1.12 22.35 2.4 0.04 -2.05 -2.21 -6.72 -0.61 0.1 -0.1 1.24 > 1373.63 > 355.1 > 2 5 10 $$$$