44201997 -OEChem-05062419183D 85 89 0 1 0 0 0 0 0999 V2000 10.4320 -0.7662 0.1416 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3641 0.6495 -0.4624 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2356 4.0649 1.5458 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1769 6.6511 -1.1421 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5194 -5.6006 -0.2509 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9825 -0.3914 -0.2387 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2330 4.0742 -0.5583 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7238 0.1409 1.3251 N 0 0 2 0 0 0 0 0 0 0 0 0 3.0489 1.6942 0.2792 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3394 1.4127 0.3720 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7111 2.3767 -1.5787 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4965 1.4991 -0.3176 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5506 3.3649 -1.7963 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6929 0.5774 -0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9819 5.2980 -0.2997 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9045 1.5603 -2.8618 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3994 3.5538 0.4367 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0894 1.0764 -0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6053 2.3358 0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0334 6.4622 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9418 5.0821 0.8633 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4889 -1.1012 1.4614 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2943 1.1817 2.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7813 2.5217 0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1601 0.0387 -0.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6989 -2.2992 1.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6819 1.4796 0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2099 0.2339 -0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1859 -3.1065 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4794 -2.6015 1.6115 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4537 -4.2161 -0.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7471 -3.7112 1.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2342 -4.5184 0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1155 0.7798 0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1573 -5.4380 -0.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6391 0.8566 0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6765 -4.3186 -1.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2661 -6.3942 0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7493 1.6442 0.6183 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8104 -0.4791 -0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6955 -4.1552 -1.3126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1058 -6.2309 -0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0305 1.0962 0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0917 -1.0273 -0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5865 -5.1114 -0.8255 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2018 -0.2396 0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6247 2.9653 -1.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3744 2.1338 0.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6573 2.8449 -2.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8009 4.0935 -2.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5990 -0.2817 -0.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6357 1.0764 -0.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5656 5.5419 -1.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0398 0.9200 -3.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0416 2.2227 -3.7236 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7922 0.9236 -2.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6087 7.3843 0.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4128 6.3254 0.8673 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4427 4.9120 1.8207 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6078 4.2339 0.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5761 5.9668 0.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4529 -1.0327 0.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7340 -1.2861 2.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7150 2.1087 2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2835 0.8564 3.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3307 1.4168 1.9146 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1636 3.4988 0.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5108 -0.9477 -0.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8332 -0.6296 -0.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6071 7.4129 -0.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1335 -2.8822 -0.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0915 -1.9872 2.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3132 2.6351 0.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8376 -4.8407 -1.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8119 -3.9359 1.6957 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2968 2.3914 0.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3491 -3.5692 -1.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6352 -7.2680 0.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6297 2.6864 0.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0040 -1.1532 -0.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0697 -3.2855 -1.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7997 -6.9754 0.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8950 1.7089 0.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2270 -2.0672 -0.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6546 -4.9844 -0.9756 H 0 0 0 0 0 0 0 0 0 0 0 0 1 46 1 0 0 0 0 2 12 1 0 0 0 0 2 18 1 0 0 0 0 3 17 2 0 0 0 0 4 20 1 0 0 0 0 4 70 1 0 0 0 0 5 33 1 0 0 0 0 5 35 1 0 0 0 0 6 34 2 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 7 17 1 0 0 0 0 8 14 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 27 1 0 0 0 0 9 34 1 0 0 0 0 9 73 1 0 0 0 0 10 34 1 0 0 0 0 10 36 1 0 0 0 0 10 76 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 11 47 1 0 0 0 0 12 14 1 0 0 0 0 12 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 15 53 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 16 56 1 0 0 0 0 17 19 1 0 0 0 0 18 19 2 0 0 0 0 18 25 1 0 0 0 0 19 24 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 22 26 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 23 64 1 0 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 24 27 2 0 0 0 0 24 67 1 0 0 0 0 25 28 2 0 0 0 0 25 68 1 0 0 0 0 26 29 2 0 0 0 0 26 30 1 0 0 0 0 27 28 1 0 0 0 0 28 69 1 0 0 0 0 29 31 1 0 0 0 0 29 71 1 0 0 0 0 30 32 2 0 0 0 0 30 72 1 0 0 0 0 31 33 2 0 0 0 0 31 74 1 0 0 0 0 32 33 1 0 0 0 0 32 75 1 0 0 0 0 35 37 2 0 0 0 0 35 38 1 0 0 0 0 36 39 2 0 0 0 0 36 40 1 0 0 0 0 37 41 1 0 0 0 0 37 77 1 0 0 0 0 38 42 2 0 0 0 0 38 78 1 0 0 0 0 39 43 1 0 0 0 0 39 79 1 0 0 0 0 40 44 2 0 0 0 0 40 80 1 0 0 0 0 41 45 2 0 0 0 0 41 81 1 0 0 0 0 42 45 1 0 0 0 0 42 82 1 0 0 0 0 43 46 2 0 0 0 0 43 83 1 0 0 0 0 44 46 1 0 0 0 0 44 84 1 0 0 0 0 45 85 1 0 0 0 0 M END > 44201997 > 1.2 > 1 79 151 140 93 56 39 7 105 80 96 74 43 138 126 145 49 76 123 127 155 35 143 120 85 53 28 3 156 73 148 94 84 157 162 64 102 139 87 6 137 133 121 117 141 131 136 70 100 104 118 13 60 61 54 66 125 5 129 161 130 124 92 46 103 111 89 149 98 160 147 9 25 67 51 68 150 69 40 27 23 42 109 47 55 159 144 110 81 132 78 134 30 90 21 16 86 71 106 11 26 158 32 57 107 38 114 65 75 142 14 115 83 99 91 135 122 36 31 20 82 62 10 108 22 154 97 52 2 153 8 45 58 146 48 34 113 59 88 152 44 101 50 72 116 19 95 37 77 41 17 128 12 4 33 112 24 18 63 29 15 119 > 62 1 -0.19 10 -0.55 12 0.28 13 0.3 14 0.27 15 0.3 17 0.54 18 0.08 19 0.09 2 -0.36 20 0.28 22 0.41 23 0.27 24 -0.15 25 -0.15 26 -0.14 27 0.12 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.08 34 0.69 35 0.08 36 0.12 37 -0.15 38 -0.15 39 -0.15 4 -0.68 40 -0.15 41 -0.15 42 -0.15 43 -0.15 44 -0.15 45 -0.15 46 0.19 5 -0.17 6 -0.57 67 0.15 68 0.15 69 0.15 7 -0.66 70 0.4 71 0.15 72 0.15 73 0.37 74 0.15 75 0.15 76 0.37 77 0.15 78 0.15 79 0.15 8 -0.81 80 0.15 81 0.15 82 0.15 83 0.15 84 0.15 85 0.15 9 -0.55 > 13 > 13 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 8 cation 1 9 donor 6 18 19 24 25 27 28 rings 6 26 29 30 31 32 33 rings 6 35 37 38 41 42 45 rings 6 36 39 40 43 44 46 rings > 46 > 3 > 0 > 0 > 0 > 0 > 1 > 3 > 02A2780D00000001 > 167.2972 > 66.022 > 10290309 65 18266464191860656193 10319688 45 18265895933063828504 10462674 296 17836079349061222874 11763389 116 18411698785785010974 14340393 34 18267309737766534448 15400415 2 18267580205528730508 15439362 3 17905885877481695524 19311894 1 17904758139635604274 19611394 137 18342458175413869056 354706 35 18117816864611496823 563151 97 18196641900904868100 9896288 288 18411698760425890722 > 890.11 19.34 11.75 1.45 70.77 5.39 0.29 -1.48 -5.08 -14.95 2.09 -2.5 -0.55 1.99 > 1915.434 > 489.5 > 2 5 10 $$$$