52269652 -OEChem-04252400213D 55 57 0 1 0 0 0 0 0999 V2000 -3.3431 0.7846 -0.2997 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2274 -0.7728 1.6429 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1022 0.9717 -1.6534 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1744 -2.3807 -0.0322 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9255 0.4196 0.4433 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5223 -2.8748 0.1343 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3476 -2.6984 -1.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7838 -1.0084 0.3108 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4619 -1.2467 -1.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8054 -1.7728 1.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6350 -1.3628 0.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4835 -4.3419 0.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1711 -1.8293 0.5205 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0778 -0.3094 -0.6318 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5670 1.3026 -0.5658 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4983 -2.8825 -0.3335 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1061 -0.8282 0.7832 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2698 -0.3176 0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7997 2.7425 -0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7606 -2.9347 -0.9247 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3684 -0.8802 0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2675 0.8462 0.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0741 1.4825 0.6085 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6957 -1.9336 -0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0198 3.6329 -1.3346 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7966 3.2042 1.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2367 4.9851 -1.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0135 4.5563 1.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2336 5.4467 0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0041 -2.3205 0.9475 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9009 -3.2930 -1.9586 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3554 -3.1015 -0.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9043 -1.2633 -0.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6025 -2.8132 -0.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4730 -0.8731 -1.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0799 -1.2262 -2.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4607 -2.8026 1.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8858 -1.3345 2.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4940 -4.7294 0.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9164 -4.4658 1.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0010 -4.9609 -0.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3234 0.7629 1.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7774 -3.6670 -0.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8639 -0.0025 1.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0450 -1.0671 -0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0153 -3.7544 -1.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0964 -0.1006 0.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0387 1.1795 1.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6189 2.3909 0.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6785 -1.9740 -1.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0300 3.2919 -2.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5955 2.5536 1.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4086 5.6784 -1.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0033 4.9178 2.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4009 6.4998 0.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 23 1 0 0 0 0 2 11 2 0 0 0 0 3 15 2 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 34 1 0 0 0 0 5 8 1 0 0 0 0 5 15 1 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 30 1 0 0 0 0 7 9 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 33 1 0 0 0 0 9 14 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 13 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 43 1 0 0 0 0 17 21 2 0 0 0 0 17 44 1 0 0 0 0 18 22 1 0 0 0 0 18 45 1 0 0 0 0 19 25 2 0 0 0 0 19 26 1 0 0 0 0 20 24 2 0 0 0 0 20 46 1 0 0 0 0 21 24 1 0 0 0 0 21 47 1 0 0 0 0 22 23 2 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 25 27 1 0 0 0 0 25 51 1 0 0 0 0 26 28 2 0 0 0 0 26 52 1 0 0 0 0 27 29 2 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 M END > 52269652 > 1.2 > 1 94 33 47 82 36 14 53 63 124 76 37 102 99 95 90 142 81 46 70 17 121 134 137 38 85 56 91 45 74 126 78 103 31 96 104 110 43 71 101 141 86 19 49 106 27 129 79 130 72 7 42 66 135 116 84 125 115 57 3 69 140 28 24 34 111 131 40 21 105 20 123 51 13 98 127 35 10 93 2 97 16 109 61 80 58 39 75 18 65 22 108 83 4 73 67 119 133 117 50 112 88 30 132 11 32 26 25 118 64 89 6 77 62 29 44 9 60 41 139 138 128 8 55 114 100 87 48 113 23 54 107 120 122 136 92 52 5 68 59 12 15 > 42 1 -0.28 10 0.14 11 0.57 13 -0.14 14 -0.04 15 0.54 16 -0.15 17 -0.15 18 -0.15 19 0.09 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.01 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 34 0.37 4 -0.73 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 0.3 8 0.36 9 0.18 > 11 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 5 1 14 18 22 23 rings 6 13 16 17 20 21 24 rings 6 19 25 26 27 28 29 rings > 29 > 2 > 0 > 0 > 0 > 0 > 1 > 4 > 031D925400000001 > 57.6389 > 40.597 > 10940486 97 18130782399419388182 1100329 8 18410013251728280401 11049842 53 17610633285936727676 11582403 64 15906844421204666064 12058002 1 17558581069663243619 12166972 35 18272931631320082051 12788726 201 18118398445832471482 13590594 115 18409731716717434329 13692114 37 17112388040973047185 14114211 68 17829345918683328173 14955137 171 18337685122159063499 15439362 3 18337949099492569545 15775530 1 17682691962242630018 20600515 1 18270691878377751148 21796203 349 17976863893045948449 23559900 14 18268981167070737979 23566358 27 18264773340835730599 283562 15 17975416815305011464 3178227 256 18336845095829149123 3493558 16 18060132176170253416 463206 1 18335426776704267278 508180 173 18047160026976219061 57527585 103 16735515454550423907 6443956 14 18338233877419534112 9981440 41 17544468013213191433 > 569.24 10.33 7.27 1.34 0.1 9.95 -0.15 -9.26 -0.78 3.68 -0.27 -0.2 0.34 -0.22 > 1203.412 > 318 > 2 5 10 $$$$