71029076 -OEChem-03282420223D 68 72 0 1 0 0 0 0 0999 V2000 -3.9066 6.0506 -0.7456 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1090 3.3455 -1.6266 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2376 -2.3016 -0.5874 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3806 -1.2038 2.5115 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9223 -4.8309 -0.4977 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3031 -0.5774 1.6874 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1988 0.8184 1.4466 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9900 1.2698 -0.7854 N 0 0 3 0 0 0 0 0 0 0 0 0 -5.2607 -2.8824 -0.2564 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6740 0.9379 -0.3826 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5406 -0.4890 -0.2592 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8700 -1.5931 0.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5829 -0.3614 -0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8692 -2.5211 1.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3976 0.3538 0.9939 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6565 -1.7780 2.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6757 -0.3787 1.9206 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5914 1.1693 1.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1223 -2.4482 -0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4499 0.6899 0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3505 0.4499 -1.8051 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1501 1.4384 -2.9777 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6996 -3.7123 -0.4614 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9359 -1.3202 -0.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2481 2.5297 -1.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7959 2.7063 -2.4919 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3319 -1.4630 -0.3826 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0887 -3.8459 -0.3777 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9267 -2.7344 -0.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2013 -0.3767 -0.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6274 -5.3732 -1.7835 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9950 -1.7520 -0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1215 2.1558 0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8240 3.3566 -0.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8651 2.1632 1.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2702 4.5647 0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3111 3.3713 1.8692 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0137 4.5721 1.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1409 -1.2681 1.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8575 0.3307 -0.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2452 -0.6654 -0.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5561 -2.9387 0.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3447 -3.3776 1.5974 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7301 0.7730 1.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9144 1.1897 0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3929 -2.4532 2.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9892 -1.4491 3.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6236 1.5079 0.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9630 0.7428 2.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6351 2.2602 1.7066 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4162 -0.4049 0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4967 0.9643 0.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3920 0.0498 -1.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9968 -0.3822 -2.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6318 1.0704 -3.8888 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0861 1.5967 -3.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4714 -0.3393 -0.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7650 3.2418 -0.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8812 3.6159 -3.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5230 -4.8440 -0.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9607 1.0552 -1.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0031 -6.2558 -1.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0827 -4.6452 -2.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5481 -5.6759 -2.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0689 -1.8780 -0.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0979 1.2430 1.8627 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8872 3.3775 2.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3674 5.5058 1.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 1 36 1 0 0 0 0 2 34 1 0 0 0 0 3 12 1 0 0 0 0 3 19 1 0 0 0 0 4 17 2 0 0 0 0 5 23 1 0 0 0 0 5 31 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 48 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 25 1 0 0 0 0 9 29 1 0 0 0 0 9 32 2 0 0 0 0 10 30 1 0 0 0 0 10 33 1 0 0 0 0 10 61 1 0 0 0 0 11 30 2 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 16 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 18 20 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 22 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 26 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 28 1 0 0 0 0 24 27 2 0 0 0 0 24 57 1 0 0 0 0 25 26 2 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 28 29 2 0 0 0 0 28 60 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 32 65 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 35 37 2 0 0 0 0 35 66 1 0 0 0 0 36 38 2 0 0 0 0 37 38 1 0 0 0 0 37 67 1 0 0 0 0 38 68 1 0 0 0 0 M END > 71029076 > 1.2 > 1 109 126 91 73 103 23 58 92 89 113 138 106 121 56 86 70 31 24 104 48 87 13 135 132 65 105 114 67 128 72 50 78 43 32 25 99 27 35 57 107 77 46 82 97 102 74 63 66 112 55 117 116 84 39 15 40 125 44 75 90 14 62 110 52 61 131 60 94 22 134 37 4 34 30 81 133 83 101 118 28 123 119 47 69 88 98 10 51 38 19 124 129 80 36 136 6 111 29 11 17 12 21 95 53 85 41 115 7 79 16 8 20 59 120 54 96 130 18 45 93 137 5 68 42 2 108 33 26 100 64 9 3 127 76 49 122 71 > 45 1 -0.18 10 -0.6 11 -0.62 12 0.28 15 0.3 16 0.3 17 0.69 18 0.3 19 0.08 2 -0.19 20 0.37 21 0.37 22 0.14 23 0.08 24 -0.15 25 -0.05 26 -0.29 28 -0.15 29 0.31 3 -0.36 30 0.41 31 0.28 32 0.47 33 0.1 34 0.19 35 -0.15 36 0.18 37 -0.15 38 -0.15 4 -0.57 48 0.37 5 -0.36 57 0.15 58 0.15 59 0.15 6 -0.66 60 0.15 61 0.4 65 0.15 66 0.15 67 0.15 68 0.15 7 -0.73 8 -0.84 9 -0.62 > 11.8 > 13 1 10 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 1 8 cation 3 10 11 30 cation 3 9 11 32 cation 5 8 21 22 25 26 rings 6 19 23 24 27 28 29 rings 6 33 34 35 36 37 38 rings 6 6 12 13 14 15 16 rings 6 9 11 27 29 30 32 rings > 38 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 043BD15400000001 > 128.9718 > 66.149 > 100830 2 18261112937715042092 11410812 94 18339654442918384956 11801155 225 18335425660277729500 12107183 9 17905022790766117643 12975358 362 17978801107854528841 14202776 33 18334576858226438781 14294032 229 18261668200120219076 14747281 78 16987176928401983557 15328829 1 17822571732907256718 15357212 105 18338806593506010120 15400415 2 18052810348137752233 16728433 281 18272099296802737256 16990350 14 18267866073201787915 20691028 202 18196093244133329813 21133410 127 18119250567091446677 21458453 9 12468643850436169102 21796203 349 17829068829137765891 22033318 11 17824250519991800264 23522609 53 18186807989523423272 24771750 20 18057893437632150895 3418910 222 18334863874306670691 3552219 110 17895759629299279623 4197921 191 18260260880300613882 48014 12 18408322189844431353 5911458 16 18040998488299095844 6058803 2 18189595207838941922 636783 97 17173231059428187356 > 729.12 20.54 7.92 2.2 33.31 2.69 0.01 20.05 -2.29 -15.27 -2.73 5 0.75 -4.94 > 1561.691 > 404.3 > 2 5 10 $$$$