72795147 -OEChem-09042105063D 89 94 0 1 0 0 0 0 0999 V2000 -2.1372 0.3536 -0.8681 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0634 -1.7249 0.8843 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3117 -1.6859 3.0232 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3050 2.3275 0.7157 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0746 -0.2009 -2.5385 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9507 -2.7552 -1.9581 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7626 -2.8630 -3.0207 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1686 0.1833 2.3961 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8950 -1.1965 3.0400 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6644 3.6809 -0.4676 N 0 0 2 0 0 0 0 0 0 0 0 0 -7.6469 -2.2204 -0.4553 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3393 2.6146 -0.7312 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3288 1.4657 0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8582 3.9223 0.9671 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4238 2.6695 1.6278 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5154 1.4955 1.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0866 2.0591 -2.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2071 0.3780 0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3005 4.9432 -1.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5258 0.4233 2.3082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2815 1.4602 -2.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2035 -0.6784 1.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3303 -0.6602 2.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3618 2.2518 -2.6395 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4759 0.1104 -1.9564 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4677 0.2731 -0.5012 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1627 0.0866 0.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5810 -0.9032 -0.5695 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6187 0.0071 0.5928 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2335 -0.8087 -0.9367 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0435 1.2642 0.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6364 1.6936 -2.7363 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7505 -0.4479 -2.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0353 -1.4486 0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3874 1.1753 0.6545 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8308 0.3437 -2.4434 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3989 -2.0452 -1.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5984 -2.8310 0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6147 -1.5864 4.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5043 -3.3329 -0.8333 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9701 3.2971 1.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4969 -1.0252 -1.5089 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8384 -2.3543 -1.7593 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5795 -0.5163 -0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0040 -1.3362 0.8329 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2626 -3.1743 -0.7137 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3456 -2.6651 0.5823 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0900 -0.8057 2.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1545 0.7869 3.6941 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3406 3.0606 -0.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0841 4.2219 1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5774 4.7363 1.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5373 2.8608 2.7016 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4161 2.4340 1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1905 2.8502 -2.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8275 1.3214 -2.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6507 5.3394 -0.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2235 4.8359 -2.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0756 5.6991 -0.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2206 0.5017 3.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2286 3.3017 -2.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6470 -0.5364 -1.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8214 0.5243 1.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1973 0.5025 -0.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7728 -1.5647 -1.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4738 2.3145 -3.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8673 -1.5076 -1.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5565 -1.9188 1.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1212 -1.5097 0.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8914 1.9213 1.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4123 -3.5563 0.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7512 -3.3135 0.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3077 -2.5111 -0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4996 -2.4906 4.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3855 -0.7360 4.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6507 -1.5732 3.7475 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5279 -4.0519 -0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1350 -3.8330 -1.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5129 -2.9552 -1.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2321 4.0672 1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3116 2.8680 2.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7761 3.7957 0.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3323 0.5278 -0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5311 -4.2116 -0.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6753 -3.3184 1.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0358 -3.7963 -3.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9316 0.0353 4.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1149 1.2703 3.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3676 1.5458 3.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 26 1 0 0 0 0 2 22 1 0 0 0 0 2 38 1 0 0 0 0 3 23 1 0 0 0 0 3 39 1 0 0 0 0 4 31 1 0 0 0 0 4 41 1 0 0 0 0 5 36 1 0 0 0 0 5 42 1 0 0 0 0 6 37 2 0 0 0 0 7 43 1 0 0 0 0 7 86 1 0 0 0 0 8 48 1 0 0 0 0 8 49 1 0 0 0 0 9 48 2 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 11 34 1 0 0 0 0 11 37 1 0 0 0 0 11 40 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 50 1 0 0 0 0 13 16 1 0 0 0 0 13 18 2 0 0 0 0 14 15 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 15 16 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 20 2 0 0 0 0 17 21 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 18 22 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 20 23 1 0 0 0 0 20 60 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 23 2 0 0 0 0 24 32 1 0 0 0 0 24 61 1 0 0 0 0 25 33 2 0 0 0 0 25 62 1 0 0 0 0 26 30 1 0 0 0 0 26 31 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 35 2 0 0 0 0 28 30 2 0 0 0 0 28 37 1 0 0 0 0 29 34 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 30 65 1 0 0 0 0 31 35 1 0 0 0 0 32 36 2 0 0 0 0 32 66 1 0 0 0 0 33 36 1 0 0 0 0 33 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 35 70 1 0 0 0 0 38 71 1 0 0 0 0 38 72 1 0 0 0 0 38 73 1 0 0 0 0 39 74 1 0 0 0 0 39 75 1 0 0 0 0 39 76 1 0 0 0 0 40 77 1 0 0 0 0 40 78 1 0 0 0 0 40 79 1 0 0 0 0 41 80 1 0 0 0 0 41 81 1 0 0 0 0 41 82 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 43 46 1 0 0 0 0 44 45 2 0 0 0 0 44 83 1 0 0 0 0 45 47 1 0 0 0 0 45 48 1 0 0 0 0 46 47 2 0 0 0 0 46 84 1 0 0 0 0 47 85 1 0 0 0 0 49 87 1 0 0 0 0 49 88 1 0 0 0 0 49 89 1 0 0 0 0 M END > 72795147 > 1.2 > 12 35 120 115 55 159 88 45 111 126 139 11 56 152 114 75 113 93 155 70 54 49 109 26 135 102 142 77 134 34 163 20 90 14 107 101 136 37 154 69 30 104 116 168 46 118 47 72 145 92 138 50 106 125 103 127 99 79 117 21 98 52 149 91 78 112 124 71 132 153 82 61 133 85 137 150 119 151 64 83 63 108 76 65 157 1 43 25 51 162 22 128 156 41 86 164 105 123 100 28 39 167 42 10 97 131 122 59 166 5 32 160 84 57 165 89 3 19 94 130 146 8 158 121 74 60 53 36 80 48 81 6 141 147 95 161 13 62 58 96 33 44 2 148 73 15 24 29 9 17 129 27 110 38 143 140 68 23 16 144 18 87 7 40 4 67 66 31 > 60 1 -0.17 10 -0.81 11 -0.66 12 0.41 13 -0.14 14 0.27 15 0.14 16 -0.14 17 0.14 18 0.08 19 0.27 2 -0.36 20 -0.15 21 -0.14 22 0.08 23 0.08 24 -0.15 25 -0.15 26 0.08 27 -0.14 28 0.09 29 0.14 3 -0.36 30 -0.15 31 0.08 32 -0.15 33 -0.15 34 0.3 35 -0.15 36 0.08 37 0.54 38 0.28 39 0.28 4 -0.36 40 0.3 41 0.28 42 0.08 43 0.08 44 -0.15 45 0.09 46 -0.15 47 -0.15 48 0.63 49 0.28 5 -0.17 6 -0.57 60 0.15 61 0.15 62 0.15 65 0.15 66 0.15 67 0.15 7 -0.53 70 0.15 8 -0.43 83 0.15 84 0.15 85 0.15 86 0.45 9 -0.57 > 12.4 > 15 1 1 acceptor 1 10 cation 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 9 acceptor 6 10 12 13 14 15 16 rings 6 11 27 28 29 34 37 rings 6 13 16 18 20 22 23 rings 6 21 24 25 32 33 36 rings 6 26 27 28 30 31 35 rings 6 42 43 44 45 46 47 rings > 49 > 0 > 1 > 0 > 0 > 0 > 1 > 5 > 0456C40B0000000C > 196.2802 > 76.19 > 10581848 31 17968097546787897707 11607047 403 17984132940205534800 12655387 17 16270824242165400171 12717326 69 17201910655615796583 13782708 43 17989487407345018767 14068700 675 18201729461549801245 14705955 166 17985542244431010464 15183329 4 17676498236917541294 21779490 27 17968645056586778794 21814621 53 17702664320156454240 3729539 64 16298392323094332216 6697151 62 17385733499591515492 > 945.61 20.28 4.49 3.61 17.33 2.87 -1.72 -22.14 1.99 0.42 0.94 -6.7 -0.48 -1.74 > 2074.133 > 509.8 > 2 5 10 $$$$