45853932 -OEChem-04262400203D 56 59 0 1 0 0 0 0 0999 V2000 -2.5736 2.1600 1.2064 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7929 2.4294 -0.5021 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1690 -2.1280 1.8188 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6403 -0.2736 -1.2317 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7301 -2.8784 -0.7982 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9240 -0.6104 0.9512 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4298 0.8256 -0.9962 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6340 1.6051 0.2874 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6167 -2.0160 0.8225 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1957 -2.2435 0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4153 0.1491 -0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4419 2.2070 -0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3036 1.7490 -0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0748 2.0260 0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1571 -2.0797 1.3112 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9139 -2.6194 -0.9187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7231 1.5115 -0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1632 -2.2914 0.9144 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7944 2.3399 0.8175 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7166 1.8451 -1.5461 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4216 2.1107 0.9104 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3439 1.6161 -1.4531 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0337 1.4757 0.5958 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7573 0.7962 -0.5945 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4449 -2.6670 -0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5937 -2.8310 -1.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3303 1.5359 1.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8180 0.1550 -1.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3618 0.8930 0.4426 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1112 0.2110 -0.7429 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7954 -1.7429 3.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9318 -3.2600 -2.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4244 1.7655 1.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7952 -2.4858 1.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3163 -2.4747 0.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7446 -0.1714 1.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2217 3.0737 0.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7709 1.4041 0.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3369 1.9454 -1.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4378 -1.7856 2.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7140 -2.7484 -1.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3415 2.6293 1.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2164 1.7388 -2.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0151 2.2063 1.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1997 1.3361 -2.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 -3.1200 -2.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5333 2.0664 2.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6330 -0.3815 -2.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3728 0.9273 0.8401 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9261 -0.2834 -1.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1813 -2.5087 3.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3213 -0.7555 3.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7183 -1.6587 3.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6091 -2.4738 -2.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4679 -4.2272 -2.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0104 -3.3843 -2.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 23 1 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 3 18 1 0 0 0 0 3 31 1 0 0 0 0 4 11 2 0 0 0 0 5 25 1 0 0 0 0 5 32 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 36 1 0 0 0 0 7 17 2 0 0 0 0 7 24 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 12 19 2 0 0 0 0 12 20 1 0 0 0 0 13 17 1 0 0 0 0 13 21 2 0 0 0 0 13 22 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 18 1 0 0 0 0 15 40 1 0 0 0 0 16 26 2 0 0 0 0 16 41 1 0 0 0 0 18 25 2 0 0 0 0 19 21 1 0 0 0 0 19 42 1 0 0 0 0 20 22 2 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 27 2 0 0 0 0 24 28 2 0 0 0 0 25 26 1 0 0 0 0 26 46 1 0 0 0 0 27 29 1 0 0 0 0 27 47 1 0 0 0 0 28 30 1 0 0 0 0 28 48 1 0 0 0 0 29 30 2 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 M END > 45853932 > 1.2 > 1 124 56 99 84 89 69 143 57 112 71 6 82 38 17 3 117 107 118 8 5 116 65 53 10 33 25 23 146 44 51 37 101 126 55 30 14 106 2 60 94 120 92 93 19 48 11 102 105 74 138 79 133 88 80 75 72 21 35 129 121 123 4 32 43 109 62 73 39 59 122 134 34 95 13 67 132 86 46 85 113 127 119 9 98 63 26 52 28 147 100 40 68 142 31 70 27 15 7 49 136 83 29 140 131 103 36 144 24 114 149 141 135 16 77 58 130 78 148 115 41 12 64 111 139 87 47 66 42 128 54 137 125 110 76 18 22 104 91 108 97 90 45 50 61 145 96 20 81 > 43 1 -0.08 10 -0.14 11 0.57 12 0.08 13 0.05 15 -0.15 16 -0.15 17 0.33 18 0.08 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.04 24 0.23 25 0.08 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 0.28 32 0.28 36 0.37 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.36 50 0.15 6 -0.73 7 -0.57 8 0.34 9 0.44 > 9 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 5 1 7 17 23 24 rings 6 10 15 16 18 25 26 rings 6 12 13 19 20 21 22 rings 6 23 24 27 28 29 30 rings > 32 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 02BBACEC00000001 > 102.7721 > 50.826 > 10816530 23 17488735830643795676 1100329 8 18412256255322433678 11135609 187 18409443704516058825 11513181 2 17915186710760066910 11578080 2 17630026382048392266 12156800 1 17768215223224037506 12422481 6 18261965131713018195 13402501 40 18187369821899027056 1361 2 18341333314144676650 14394314 77 18343303652548009833 14725015 67 17899127227071624152 14787075 74 18335985259759773443 14840074 17 18334577927841977677 15001296 14 18411414038095234141 15297060 5 17918272060726129866 15721738 202 18273217483158637371 15968369 153 17985818474777619187 17138139 8 17985525974403205621 17492 54 18187375281213832350 19319366 153 18260539005292816466 20737093 15 17981847984614722415 21197605 99 18335993068316714723 21421861 104 18127143969725451225 3298306 158 18334014999263197981 338550 245 18262238957479575069 3633792 109 18264761075142902213 3680242 22 18337950086943916986 38695281 34 18341612573482849541 4340502 62 18411696612990235044 463206 1 18411976996849586525 469060 322 16588295142300193247 5265222 85 18048048642608704828 59755656 215 18261108548358575629 6287921 2 17770784515847722943 6669772 16 17822006506209608298 > 628.96 11.52 4.3 1.86 6.36 2.55 0.67 -6.95 -0.51 -1.95 -0.44 0.7 1.14 -1.23 > 1354.821 > 348.5 > 2 5 10 $$$$