40939887 -OEChem-04182415143D 51 53 0 1 0 0 0 0 0999 V2000 3.6426 1.6032 0.0766 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1598 -0.3688 -2.8160 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0146 -2.4186 -2.2694 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0294 0.8471 -0.2050 N 0 0 3 0 0 0 0 0 0 0 0 0 3.6594 -0.9640 0.3247 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7653 -3.4953 1.0935 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6292 0.8906 -0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8109 -0.1925 0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7048 1.8370 -1.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6639 0.4627 1.2959 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8596 0.9781 0.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0487 0.4189 1.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8250 1.4060 -1.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4402 1.4497 -0.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6018 1.0384 0.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4701 0.0324 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3657 -1.5737 -0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9071 3.1151 -0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0772 -0.0476 2.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8769 0.0756 0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8275 -1.2038 -0.6331 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1717 0.8364 0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9789 -0.5437 0.4075 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4498 1.4143 0.3572 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1069 -1.3724 0.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1486 -2.6469 0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3842 -1.3463 -2.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5491 0.5719 0.5408 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3821 -0.8037 0.6571 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8773 -0.0699 0.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7592 -0.1062 1.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2050 2.0461 -1.9698 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6935 1.4641 -1.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6551 0.0313 1.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2201 1.7607 -2.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8267 1.8501 -1.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9618 1.9439 0.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4750 -1.6421 -1.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3077 -1.7583 0.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4661 2.9253 0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9507 3.5713 0.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4691 3.8435 -0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4617 -0.9334 2.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4670 0.7239 3.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8515 -0.3361 3.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2619 -1.1917 -0.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0785 -2.0892 -0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5878 2.4874 0.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9879 -2.4482 0.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5471 0.9989 0.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2489 -1.4433 0.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 22 1 0 0 0 0 2 27 1 0 0 0 0 3 27 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 20 2 0 0 0 0 5 23 1 0 0 0 0 6 26 3 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 17 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 18 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 34 1 0 0 0 0 13 14 2 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 16 2 0 0 0 0 15 37 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 17 26 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 21 27 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 24 28 1 0 0 0 0 24 48 1 0 0 0 0 25 29 1 0 0 0 0 25 49 1 0 0 0 0 28 29 2 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 M CHG 1 2 -1 M END > 40939887 > 1 > 4 22 85 69 87 98 91 46 18 84 24 96 64 39 30 88 73 66 43 9 90 79 72 63 51 65 93 45 78 48 67 28 68 19 75 7 97 83 77 60 29 21 74 44 80 38 23 15 82 42 47 55 89 33 36 53 52 61 94 16 95 86 37 31 92 26 2 56 70 12 17 81 27 54 71 58 76 13 32 1 3 20 41 62 5 6 50 25 14 40 49 59 34 8 11 57 35 10 > 36 1 -0.08 10 -0.14 11 0.03 12 -0.15 13 -0.15 14 -0.15 15 -0.18 16 -0.09 17 0.2 19 0.14 2 -0.9 20 0.33 21 0.03 22 0.04 23 0.23 24 -0.15 25 -0.15 26 0.36 27 0.91 28 -0.15 29 -0.15 3 -0.9 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.84 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 6 -0.56 7 0.1 8 0.37 9 0.37 > 8 > 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 acceptor 1 6 acceptor 3 2 3 27 anion 5 1 5 20 22 23 rings 6 22 23 24 25 28 29 rings 6 7 10 11 12 13 14 rings > 29 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 0270B16F00000004 > 89.3255 > 45.797 > 10835480 77 18200872860387605869 11135926 11 17060340703977610815 11646440 116 16415481571331043208 11719270 70 17988917826257602182 11963148 33 18334850611200845274 12166972 35 15140971642333818396 12236239 1 17060054809632883816 13533116 47 17168697511013745608 13782708 43 18408887360116161883 14856354 85 16415473896098267765 15131766 46 17752492221193408380 15183329 4 14129059209664605874 15461852 350 18260554433284348062 15849732 13 14923948920620270688 17980427 23 17240490212178807893 19377110 9 16487264235485004522 21033648 29 18335687344287298032 21130935 74 18408319969736236418 21521721 280 17131829919539908042 21623969 137 17988928881002255503 21781051 124 18130240328161718950 23402539 116 17530964666225821573 23559900 14 17240488035168997688 23569917 315 17560804308414416830 23622692 88 14996288006883252824 3009799 131 12540692635227160670 3178227 256 17561085847287342466 32027 91 17911250416510614039 3383291 50 16588317106783661617 392239 28 16702018720792736179 4073 2 18339927022199497811 4325135 7 18412823603564842263 465052 167 18342177782588892928 5104073 3 17131006260376277539 6376802 90 18267024951908387813 > 573.97 20.1 2.64 1.67 7.58 1.06 0.63 3.04 -4.37 -5.56 0.21 -0.12 0.64 1.96 > 1213.986 > 322.7 > 2 5 10 $$$$