6536774 -OEChem-03282410553D 62 64 0 1 0 0 0 0 0999 V2000 -0.2473 -0.6314 1.3497 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.6499 0.9121 -1.2951 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8033 -4.2305 1.3094 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8138 3.5194 -0.0437 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1885 3.1343 -1.6754 O 0 5 0 0 0 0 0 0 0 0 0 0 1.8647 4.2346 0.2129 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4000 -0.2019 2.4109 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3908 -0.9953 1.0582 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2252 -2.5827 0.8098 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2770 1.9728 0.8479 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9771 -0.8882 -0.7888 N 0 3 1 0 0 0 0 0 0 0 0 0 -2.9971 0.5670 0.6931 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0794 -2.4554 -0.5807 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3366 -2.2528 0.0223 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5363 -1.3606 -1.4178 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3334 0.7023 -0.2835 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.4018 -1.1172 -2.8781 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7334 1.0338 1.8542 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1651 1.4778 1.4782 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4645 2.5736 0.6227 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0039 2.0591 0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8943 1.0722 0.6591 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5945 0.1998 0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5368 -0.2336 1.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1543 -0.8066 -2.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4617 -0.7872 -1.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7355 -2.2632 -0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2935 1.1279 0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1536 0.1454 0.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3760 0.5428 -2.7286 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3936 3.2709 -0.4427 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0254 -0.1738 1.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3394 -1.3965 -0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7404 -1.0380 0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9023 -0.5404 -0.5001 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5312 -0.6751 -1.9368 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8534 -3.9156 0.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4333 1.3168 2.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7181 1.9135 2.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1875 0.0835 1.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8841 1.1695 -0.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9524 -1.1035 0.8487 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8868 -0.2219 2.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4844 -1.6197 -2.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0978 -0.9703 -1.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7320 0.2685 -1.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6038 -1.2949 -2.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8222 0.4573 -0.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2104 -3.0253 -0.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1309 -2.2790 0.8668 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6586 -2.4575 -0.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6429 2.0009 -0.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8966 -0.7267 1.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9705 1.3805 -2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4223 0.7499 -2.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8427 0.5552 -3.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7153 -2.9603 0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0242 -2.7778 -1.5414 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5304 -4.0027 -0.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6711 -4.6095 0.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1488 -0.5300 -3.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3416 -2.0533 -3.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 24 1 0 0 0 0 2 16 1 0 0 0 0 2 36 1 0 0 0 0 3 37 1 0 0 0 0 4 20 2 0 0 0 0 5 31 1 0 0 0 0 6 31 2 0 0 0 0 7 32 2 0 0 0 0 8 33 2 0 0 0 0 9 14 1 0 0 0 0 9 37 1 0 0 0 0 10 18 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 23 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 19 1 0 0 0 0 12 32 1 0 0 0 0 12 48 1 0 0 0 0 13 33 1 0 0 0 0 13 57 1 0 0 0 0 13 58 1 0 0 0 0 14 34 2 0 0 0 0 15 35 1 0 0 0 0 15 36 2 0 0 0 0 16 35 2 0 0 0 0 17 36 1 0 0 0 0 17 61 1 0 0 0 0 17 62 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 21 22 2 0 0 0 0 21 31 1 0 0 0 0 22 24 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 30 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 33 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 29 2 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 37 59 1 0 0 0 0 37 60 1 0 0 0 0 M CHG 2 5 -1 11 1 M END > 6536774 > 1.2 > 6 93 97 132 108 129 27 63 102 83 100 57 124 72 15 94 121 26 91 17 45 89 106 115 96 118 47 95 103 12 71 19 122 123 119 113 98 105 35 49 76 120 61 25 32 114 24 38 133 78 87 39 86 136 52 1 135 74 5 79 44 101 18 69 92 73 131 62 80 111 33 13 28 64 85 41 127 10 22 75 3 128 90 99 125 81 34 36 104 14 130 42 88 7 54 30 107 84 50 70 48 23 21 134 117 65 67 68 51 82 66 112 37 58 126 20 16 2 110 40 4 11 60 116 56 77 8 29 46 55 109 53 9 31 43 59 > 43 1 -0.45 10 -0.39 11 -1.01 12 -0.65 13 -0.8 14 -0.51 15 -0.57 16 -0.51 17 -0.88 18 0.44 19 0.28 2 0.18 20 0.58 21 -0.14 22 -0.14 23 0.64 24 0.37 25 0.5 26 0.56 27 0.5 28 -0.15 29 -0.29 3 -0.34 31 1.05 32 0.63 33 0.57 34 0.54 35 0.43 36 0.46 37 0.62 4 -0.57 48 0.37 5 -0.9 52 0.15 53 0.15 57 0.37 58 0.37 6 -0.9 61 0.4 62 0.4 7 -0.57 8 -0.57 9 -0.22 > 13.6 > 16 1 11 cation 1 12 donor 1 13 donor 1 14 acceptor 1 17 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 15 16 35 cation 3 15 17 36 cation 3 5 6 31 anion 4 10 18 19 20 rings 5 2 15 16 35 36 rings 6 1 10 18 21 22 24 rings > 37 > 2 > 1 > 2 > 0 > 0 > 1 > 12 > 0063BE4600000006 > 96.5956 > 81.754 > 10 15 10664100047349044529 10369192 42 13767924620423376763 10391435 84 18339918329254354122 10483366 6 18408318865618645027 11135609 201 10665222662218160317 11135926 11 18187653466166941363 1200032 147 13117994483555684637 12202916 173 18201718448842678830 13782708 43 17060345101802685733 13811026 1 18412259558358162240 14068700 675 18201719539605966824 14117953 113 18336816542485618429 15052358 14 18334856143207386243 15183329 4 18411421700496582826 15320295 40 17917985084043382543 15347590 135 11527952270418629335 15510800 12 17846512442876445166 15776043 110 12247676055085632850 16126227 98 8574424339987143168 16992727 255 17894912923108302958 18603816 31 17632566163508707959 19301676 85 18411139112860241103 19304152 47 10231768777131958035 19315092 285 15267066956444500287 19438510 23 11530482233220118596 19958102 18 18408324384408773591 2026 5 17917713457121525982 21033648 29 12324538596988908036 21307412 95 18411698824950938683 21781055 127 11746933214542932932 23389318 12 18272654576086472700 23559900 14 18268429203554281769 23576562 1 17750516355019517591 249057 3 18333729139451620563 32027 91 18341054132839160689 3633792 109 16008747966863401968 4280585 95 18411986861893385376 4339292 15 18340763742443850798 4394409 98 18260833687336205791 5758199 1 8502653714088877256 9689198 14 13767924594537267981 > 686.8 24.66 4.04 2.09 12.09 0.43 -0.98 -18.01 -15.37 -0.5 0.45 -1.73 -0.24 -0.26 > 1410.721 > 398.6 > 2 5 10 $$$$