53316055 -OEChem-04172423143D 68 72 0 1 0 0 0 0 0999 V2000 4.2176 0.3865 3.5415 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6128 0.4556 1.8752 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4353 -1.3354 2.2409 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0344 -3.1453 3.7418 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7516 -1.5039 3.1184 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5525 -1.0973 4.2565 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3481 5.2340 -0.9073 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2662 4.3764 1.1535 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3176 -2.0298 -2.8703 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8952 -3.5888 -1.0819 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5059 1.4347 -0.8798 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4114 1.0366 -1.9985 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2321 -0.2767 -2.4989 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2126 2.1313 -1.2318 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0623 2.6634 -0.3382 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7675 3.0178 -0.4906 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6644 0.7533 -1.7816 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8297 0.8926 -0.5373 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3017 1.5786 -0.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6927 -0.4362 0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0871 3.5420 0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4915 -1.0281 -3.4585 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2149 4.2766 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6361 1.9154 -0.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9659 0.7360 0.7357 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3389 -1.7340 -2.7997 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9647 -0.5350 1.3385 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2943 -1.5703 -0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6347 1.4096 0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9645 0.2301 1.5677 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2989 0.5670 1.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8380 -1.7679 1.9784 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9663 -1.4788 -3.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5853 -2.6437 -1.7563 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1675 -2.8031 0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9910 -2.1488 -2.5907 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4394 -2.9021 1.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7499 -3.0391 -1.5695 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4707 -3.3087 -1.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3663 0.0288 2.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0602 -1.8737 3.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8844 -2.9447 -1.9102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1467 6.5253 -0.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6882 2.7695 -1.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4479 0.8245 -1.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4107 1.5294 0.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2376 -0.3934 -2.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4102 3.0965 1.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9559 3.6994 -0.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6989 4.5372 0.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1407 -1.7799 -3.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1507 -0.3752 -4.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9134 2.5707 -1.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0658 0.4584 0.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5020 0.3467 1.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8716 -1.5099 -1.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6677 1.6842 0.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6938 -0.4266 2.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1761 -0.7806 -4.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6016 -2.8496 -1.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6365 -3.6859 -0.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3525 -3.8717 1.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2843 -4.0119 -0.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5754 -2.3909 -1.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4472 -3.7155 -2.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3998 6.9055 0.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2194 6.4741 -0.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0145 7.2047 -1.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 1 40 1 0 0 0 0 2 40 1 0 0 0 0 3 40 1 0 0 0 0 4 41 1 0 0 0 0 5 41 1 0 0 0 0 6 41 1 0 0 0 0 7 23 1 0 0 0 0 7 43 1 0 0 0 0 8 23 2 0 0 0 0 9 36 1 0 0 0 0 9 42 1 0 0 0 0 10 38 1 0 0 0 0 10 42 1 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 12 14 1 0 0 0 0 12 17 2 0 0 0 0 13 17 1 0 0 0 0 13 22 1 0 0 0 0 13 47 1 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 14 44 1 0 0 0 0 15 16 2 0 0 0 0 15 21 1 0 0 0 0 16 23 1 0 0 0 0 18 20 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 20 27 2 0 0 0 0 20 28 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 26 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 24 29 1 0 0 0 0 24 53 1 0 0 0 0 25 30 2 0 0 0 0 25 54 1 0 0 0 0 26 33 2 0 0 0 0 26 34 1 0 0 0 0 27 32 1 0 0 0 0 27 55 1 0 0 0 0 28 35 2 0 0 0 0 28 56 1 0 0 0 0 29 31 2 0 0 0 0 29 57 1 0 0 0 0 30 31 1 0 0 0 0 30 58 1 0 0 0 0 31 40 1 0 0 0 0 32 37 2 0 0 0 0 32 41 1 0 0 0 0 33 36 1 0 0 0 0 33 59 1 0 0 0 0 34 39 2 0 0 0 0 34 60 1 0 0 0 0 35 37 1 0 0 0 0 35 61 1 0 0 0 0 36 38 2 0 0 0 0 37 62 1 0 0 0 0 38 39 1 0 0 0 0 39 63 1 0 0 0 0 42 64 1 0 0 0 0 42 65 1 0 0 0 0 43 66 1 0 0 0 0 43 67 1 0 0 0 0 43 68 1 0 0 0 0 M END > 53316055 > 1.4 > 25 29 66 96 46 124 137 127 121 106 78 3 129 2 26 146 79 89 18 144 37 69 84 143 109 103 10 50 102 63 71 133 80 119 126 22 14 149 104 140 76 44 11 145 5 61 113 43 111 122 152 48 110 120 21 31 59 128 39 41 19 123 130 116 131 58 53 68 38 148 64 20 60 150 91 56 118 12 90 88 93 108 28 132 35 92 117 82 1 135 45 75 153 47 34 142 74 99 95 85 87 72 8 125 94 139 98 65 67 97 107 4 134 151 70 83 55 147 52 6 54 24 9 57 73 101 30 62 13 23 86 100 42 17 33 141 16 32 49 7 105 136 114 155 27 51 115 36 154 77 40 112 138 15 81 > 55 1 -0.34 10 -0.36 11 -0.52 12 -0.7 13 -0.82 14 0.53 15 -0.04 16 -0.12 17 0.55 18 0.51 19 -0.14 2 -0.34 20 -0.14 21 0.14 22 0.51 23 0.71 24 -0.15 25 -0.15 26 -0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 -0.14 32 -0.14 33 -0.15 34 -0.15 35 -0.15 36 0.08 37 -0.15 38 0.08 39 -0.15 4 -0.34 40 1.16 41 1.16 42 0.56 43 0.28 47 0.4 5 -0.34 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.34 60 0.15 61 0.15 62 0.15 63 0.15 7 -0.43 8 -0.57 9 -0.36 > 11 > 10 1 10 acceptor 1 13 donor 1 8 acceptor 1 9 acceptor 4 11 12 13 17 cation 5 9 10 36 38 42 rings 6 11 12 14 15 16 17 rings 6 19 24 25 29 30 31 rings 6 20 27 28 32 35 37 rings 6 26 33 34 36 38 39 rings > 43 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 032D89D700000019 > 111.0278 > 50.903 > 10305334 12 17110405643156674706 10675989 125 15534751463240926252 12156800 1 17968673604802131603 12422481 6 18130772452971468686 133893 2 17698483041024873399 14020679 6 17193208768396040528 14295345 954 18199446896890649461 14705955 166 18117831119386776186 14725015 67 17836368151441122405 20600515 1 17968373464266830789 20764821 26 18264790812346264879 21796203 349 18193567893810445688 27425 322 17612584532823923852 35225 105 17749665191017354679 469060 322 17985243399867868551 56638632 33 17396421611512303766 57527306 92 17398327292779915740 57527452 28 17345456262836383159 > 802.86 7.54 6.61 4.13 2.83 9.18 2.68 -4.2 5.28 1.01 -2.87 0.31 -3.67 2.88 > 1765.34 > 434.1 > 2 5 10 $$$$