2237135 -OEChem-05012417203D 55 58 0 0 0 0 0 0 0999 V2000 -1.1218 1.9401 -2.2094 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4609 3.1728 -1.3563 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2579 2.6096 -0.1393 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.5784 -3.0174 0.8980 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5126 1.7617 0.7702 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8471 -0.6417 0.3585 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4323 -0.2023 -0.3350 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3295 -1.5957 -0.7988 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -0.3516 -0.3752 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5419 -1.4776 0.1855 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1896 -1.3838 0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3166 0.9409 -0.6458 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9977 -1.6117 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2348 -0.4101 -0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8135 -2.3003 0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6548 0.8937 -0.5439 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7424 -1.5492 -0.4287 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7159 -0.4675 0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3392 -2.1164 0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4070 2.1761 -1.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0395 -0.2491 0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4316 0.6844 0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3818 -1.6735 -0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0057 -1.0720 -2.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8208 0.6302 0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4906 -0.5759 0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7710 -1.7278 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9138 -0.1502 1.6364 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4397 0.8507 -0.4986 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1908 1.0600 2.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7165 2.0611 0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5922 2.1657 1.5225 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7316 2.0275 2.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6022 -0.4006 -0.8272 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6888 -3.3243 0.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2796 1.7345 -0.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9595 -2.3803 0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3720 -1.6981 -1.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9417 1.6320 0.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8432 -2.5818 -0.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7426 -1.4294 -2.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0240 0.0208 -2.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0222 -1.4137 -2.4519 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2865 -2.6704 -0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6011 -1.0037 2.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5426 0.7813 -1.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0937 1.1417 3.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0294 2.9220 -0.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8079 3.1081 2.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7777 2.1523 2.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3097 1.2202 2.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3008 2.9572 2.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6641 -0.4810 -0.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4075 0.6060 -1.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3636 -1.1466 -1.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 3 20 1 0 0 0 0 4 19 2 0 0 0 0 5 25 1 0 0 0 0 5 33 1 0 0 0 0 6 26 1 0 0 0 0 6 34 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 17 1 0 0 0 0 8 19 1 0 0 0 0 8 24 1 0 0 0 0 9 13 2 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 12 20 1 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 21 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 21 28 2 0 0 0 0 21 29 1 0 0 0 0 22 25 1 0 0 0 0 22 39 1 0 0 0 0 23 27 2 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 44 1 0 0 0 0 28 30 1 0 0 0 0 28 45 1 0 0 0 0 29 31 2 0 0 0 0 29 46 1 0 0 0 0 30 32 2 0 0 0 0 30 47 1 0 0 0 0 31 32 1 0 0 0 0 31 48 1 0 0 0 0 32 49 1 0 0 0 0 33 50 1 0 0 0 0 33 51 1 0 0 0 0 33 52 1 0 0 0 0 34 53 1 0 0 0 0 34 54 1 0 0 0 0 34 55 1 0 0 0 0 M END > 2237135 > 1 > 7 97 77 108 11 60 49 109 113 115 99 82 17 92 130 102 127 117 54 16 88 101 146 98 142 51 125 120 85 71 136 41 78 111 100 58 38 94 40 106 43 112 64 55 143 32 50 52 141 18 84 44 89 68 36 27 126 132 86 79 33 123 139 19 114 20 23 48 75 28 134 47 65 83 30 61 144 42 145 15 81 53 122 90 91 87 103 128 131 45 4 37 110 25 135 1 107 29 66 119 34 35 121 133 21 8 39 22 57 67 31 137 6 10 93 12 116 72 14 104 140 59 3 62 80 74 76 63 138 56 118 95 96 69 24 70 26 129 46 105 73 13 124 9 5 2 > 44 1 -0.34 10 -0.58 11 -0.03 12 -0.17 13 0.2 14 0.35 15 -0.15 16 -0.14 17 0.44 18 0.09 19 0.72 2 -0.34 20 1.16 21 -0.14 22 -0.15 23 -0.15 24 0.3 25 0.08 26 0.08 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 -0.15 32 -0.15 33 0.28 34 0.28 35 0.15 36 0.15 39 0.15 4 -0.57 40 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.36 6 -0.36 7 0.6 8 -0.66 9 -0.71 > 8 > 9 1 10 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 acceptor 5 7 9 11 13 15 rings 6 18 22 23 25 26 27 rings 6 21 28 29 30 31 32 rings 6 7 10 11 12 14 16 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 002222CF00000007 > 113.3916 > 45.806 > 10554248 39 15769506356719631324 10838868 160 18057591265704036656 10906281 52 18261969530065704958 11135926 11 18114454591717812898 12104220 1 18272652299242388745 12422481 6 18335143085767369517 13383665 225 18262539030677664180 14294032 229 18042407937330775852 14394314 77 18411141290877626369 14856354 85 18041283248884135639 15021287 119 17313108579265420181 15131766 46 16484417763902035136 15183329 4 18113329829866176702 15276724 80 18337947887846639822 15461852 350 17203602710402430007 16087824 20 18189332382348364509 17980427 23 18131357435964239205 18336668 15 18333736819233467173 21033648 29 18059280071764768714 21130935 74 18412542132847202250 21304253 13 18411419526910788884 23845131 108 17543910100935369029 24771293 8 18339073917251737212 3004659 81 17530961441153743022 335352 9 18333729135225608759 4073 2 18334859476076297058 4144715 1 18117004496552728410 4149490 64 12613024008499701336 4169191 19 18338230599832499460 5028188 123 17988367070248746804 552612 73 18201709665834830232 6009941 240 17022626343397288545 6086070 43 17131822184098378451 6328613 192 18273495671899589537 7226269 152 18202285775952603025 9831232 110 17417824911602344702 > 640.35 23.02 2.93 1.51 17.33 0.65 0.04 4.93 7.13 -1.98 0.08 -1.48 0.83 0.1 > 1399.99 > 350.5 > 2 5 10 $$$$