44357301 -OEChem-05092407533D 65 70 0 1 0 0 0 0 0999 V2000 -3.9620 -1.3074 0.3930 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5459 -1.2023 -2.7763 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9069 1.2751 -0.7389 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5760 1.9187 0.9167 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8684 -2.1410 -0.5567 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1998 -2.8657 -0.9653 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6205 -1.4573 1.7609 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1488 1.6867 0.2105 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3597 -2.7867 1.1737 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6520 -1.8466 2.5614 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5245 -0.7435 -1.8929 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3241 -1.8039 -0.8008 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0143 0.4783 -1.1394 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7276 -0.1412 0.0539 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8537 0.7515 1.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1696 -1.9632 0.6032 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0035 -2.6856 -1.4687 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1102 -2.4186 0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0382 -2.3472 1.3632 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9204 -0.3681 0.5411 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4885 -1.5946 1.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4473 -2.3771 2.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5661 -0.2415 -0.8313 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0849 1.0570 -1.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6524 0.8335 1.1553 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7441 3.0505 0.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6343 -1.4389 2.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6087 -1.1095 -1.9403 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6423 1.5326 -2.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2494 3.2190 0.5907 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1694 -0.6475 -3.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6940 0.6536 -3.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5833 4.1169 -0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5336 2.4771 1.5301 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7990 4.2730 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8485 2.6331 1.6356 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5147 3.5311 0.8016 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6271 -0.5472 -2.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7809 -2.7689 -1.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6947 1.1072 -1.7229 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7228 -0.4825 -0.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8738 1.0345 1.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3895 0.2284 2.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2089 -1.9992 -3.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4692 1.5941 -1.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3062 -2.9296 -2.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6423 2.4693 1.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3029 -1.2903 1.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9401 -2.2487 0.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9226 -3.2702 2.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1147 -1.7732 2.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5744 -3.2170 0.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7780 1.1461 2.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1632 3.6770 -0.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2174 3.3769 1.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9082 -1.0422 3.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9738 -2.1277 -1.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2738 2.5440 -2.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1992 -1.3130 -4.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3580 0.9917 -4.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1279 4.7017 -0.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0344 1.7795 2.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3179 4.9722 -0.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4058 2.0568 2.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5903 3.6557 0.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 11 1 0 0 0 0 2 44 1 0 0 0 0 3 13 1 0 0 0 0 3 45 1 0 0 0 0 4 15 1 0 0 0 0 4 47 1 0 0 0 0 5 12 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 17 2 0 0 0 0 6 18 1 0 0 0 0 7 16 2 0 0 0 0 7 27 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 19 1 0 0 0 0 9 22 1 0 0 0 0 9 52 1 0 0 0 0 10 19 1 0 0 0 0 10 27 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 18 1 0 0 0 0 17 46 1 0 0 0 0 18 19 2 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 20 25 2 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 28 2 0 0 0 0 24 29 2 0 0 0 0 25 53 1 0 0 0 0 26 30 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 28 31 1 0 0 0 0 28 57 1 0 0 0 0 29 32 1 0 0 0 0 29 58 1 0 0 0 0 30 33 2 0 0 0 0 30 34 1 0 0 0 0 31 32 2 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 33 35 1 0 0 0 0 33 61 1 0 0 0 0 34 36 2 0 0 0 0 34 62 1 0 0 0 0 35 37 2 0 0 0 0 35 63 1 0 0 0 0 36 37 1 0 0 0 0 36 64 1 0 0 0 0 37 65 1 0 0 0 0 M END > 44357301 > 1.6 > 5 11 17 106 84 24 99 75 7 103 61 77 79 98 69 27 102 96 81 44 16 25 12 67 113 116 29 71 70 13 64 59 88 45 111 78 76 100 104 72 53 63 38 97 47 73 3 65 37 40 1 23 87 21 60 35 85 114 30 105 107 49 18 57 108 109 39 33 22 52 19 56 89 92 14 42 58 94 55 66 48 82 54 83 51 86 93 112 91 110 9 90 28 95 115 68 80 10 36 101 32 26 50 41 117 43 2 34 4 46 15 62 20 74 31 8 6 > 52 1 -0.56 10 -0.62 11 0.28 12 0.54 13 0.28 14 0.28 15 0.28 16 0.11 17 0.04 18 0.23 19 0.41 2 -0.68 20 -0.18 21 0.18 22 0.37 24 -0.15 25 -0.3 26 0.4 27 0.47 28 -0.15 29 -0.15 3 -0.68 30 -0.14 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 4 -0.68 44 0.4 45 0.4 46 0.15 47 0.4 5 0.05 52 0.4 53 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 7 -0.57 8 0.05 9 -0.87 > 9 > 19 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 8 cation 1 9 cation 1 9 donor 3 5 6 17 cation 3 5 7 16 cation 3 7 10 27 cation 5 1 11 12 13 14 rings 5 5 6 16 17 18 rings 5 8 20 23 24 25 rings 6 23 24 28 29 31 32 rings 6 30 33 34 35 36 37 rings 6 7 10 16 18 19 27 rings > 37 > 0 > 4 > 0 > 0 > 0 > 1 > 3 > 02A4D6B500000005 > 85.9032 > 97.124 > 10675989 125 18335692892667794921 11828532 37 18193540380603583439 12156800 1 17911520887949430086 12788726 201 18339372876787167340 13122387 1 18411696629594857505 14114206 34 18046944612511491388 14251757 17 18200039589112436507 15001296 14 18343023298604846665 15297060 5 17626369139437687689 161222 619 15885194061937561971 18336668 15 17969767606456020866 20764821 26 18048027764197405656 21860390 5 18055061327738368508 238 59 16830937812121952288 338550 245 18044381521625772089 3493558 16 17972307430649991499 35225 105 17907615490987277276 354706 35 17406544183798547117 437795 70 17914081736028530788 463206 1 17831856854826922568 5081480 168 17411949215340437748 57527573 199 18191583258606781368 > 708.08 9.12 5.01 2.92 7.08 4.21 1.44 -0.94 1.96 -0.24 -1.45 -1.47 -1.22 -1.76 > 1563.974 > 376 > 2 5 10 $$$$