46861527 -OEChem-04262406223D 52 56 0 0 0 0 0 0 0999 V2000 1.2590 -3.7944 -2.8354 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.0460 -0.0539 0.2775 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0163 0.6937 2.0271 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0120 2.2678 -0.3743 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2907 -1.3431 1.1172 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4975 0.4418 0.7528 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6154 0.7108 1.4475 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1468 1.8167 0.9379 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1214 0.0550 0.4134 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6123 -2.7769 1.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6993 -0.7129 1.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1015 -0.9837 0.9367 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2594 -0.3690 1.4487 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2739 1.3665 -0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2889 -3.3562 -0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4384 0.2873 0.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1044 -1.9080 1.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3447 2.2390 -0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7813 -0.2907 0.5889 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7782 0.6336 0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4443 -1.5615 1.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2738 1.5180 -1.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3715 -4.4268 -0.5091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8441 -2.9174 -1.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4503 3.3419 -0.9491 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3907 2.6220 -2.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4579 3.5182 -1.9222 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2600 -4.7653 -1.8396 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6460 1.2719 -0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1275 1.3267 -0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9257 2.3711 -0.5622 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3095 2.0336 -0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5162 0.7441 -0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1041 -3.3052 1.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6743 -2.9465 1.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1596 -1.2267 1.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -1.3624 0.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3173 1.0211 0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9078 -2.8932 1.6352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9578 1.6328 -0.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2165 -2.2881 1.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4509 0.8197 -1.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1790 -4.9321 0.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5620 -2.1240 -1.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2749 4.0425 -0.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6371 2.7844 -2.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5198 4.3659 -2.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7919 -0.6751 0.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3594 -5.5370 -2.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5434 3.3343 -0.8757 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1125 2.7026 -0.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4604 0.2324 0.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 28 1 0 0 0 0 2 30 1 0 0 0 0 2 33 1 0 0 0 0 3 13 2 0 0 0 0 4 29 2 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 7 8 2 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 29 1 0 0 0 0 9 48 1 0 0 0 0 10 15 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 14 18 1 0 0 0 0 14 22 2 0 0 0 0 15 23 1 0 0 0 0 15 24 2 0 0 0 0 16 20 1 0 0 0 0 16 38 1 0 0 0 0 17 21 2 0 0 0 0 17 39 1 0 0 0 0 18 25 2 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 26 1 0 0 0 0 22 42 1 0 0 0 0 23 28 2 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 27 1 0 0 0 0 25 45 1 0 0 0 0 26 27 2 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 28 49 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 50 1 0 0 0 0 32 33 2 0 0 0 0 32 51 1 0 0 0 0 33 52 1 0 0 0 0 M END > 46861527 > 1.2 > 1 123 48 60 50 36 94 35 77 75 138 124 22 72 70 100 137 143 2 32 135 87 78 144 83 30 104 37 118 105 108 7 66 23 6 4 131 17 15 152 55 59 86 110 81 95 54 64 112 63 147 57 122 58 76 89 27 42 40 84 34 41 14 82 24 91 120 134 102 62 142 56 93 149 74 29 130 21 61 141 111 69 148 139 33 125 132 28 5 103 65 45 117 126 31 73 51 13 88 39 53 128 129 52 20 121 114 44 90 8 107 116 16 145 119 96 49 43 3 47 19 68 115 12 92 67 113 26 71 101 97 38 10 80 99 98 18 46 133 85 127 150 9 79 146 153 106 11 136 151 109 25 140 > 48 1 -0.08 10 0.48 11 0.32 12 0.12 13 0.57 14 -0.15 15 -0.18 16 -0.15 17 -0.15 18 0.23 19 0.12 2 -0.08 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.11 25 -0.15 26 -0.15 27 -0.15 28 -0.11 29 0.71 3 -0.57 30 -0.05 31 -0.15 32 -0.15 33 -0.11 38 0.15 39 0.15 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 0.37 49 0.15 5 -0.48 50 0.15 51 0.15 52 0.15 6 0.31 7 -0.42 8 -0.23 9 -0.55 > 9 > 8 1 3 acceptor 1 4 acceptor 1 9 donor 5 1 15 23 24 28 rings 5 2 30 31 32 33 rings 5 6 7 8 14 18 rings 6 12 16 17 19 20 21 rings 6 14 18 22 25 26 27 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02CB0CD700000001 > 89.2051 > 40.703 > 10673678 19 18409451384127859633 10906281 52 18408045130610676379 11621639 307 17395302764269102036 12788726 201 17762902473993059526 12925494 130 17896321487851317385 13150687 139 18343310271234290846 13944108 23 18266457616261302497 14040221 304 18263907905447684205 14117953 113 18408326566916961036 14294032 229 18197220462536889386 15082195 135 18340218383716612287 15419008 145 17313928733225553536 15475509 35 10159691378751206605 15484559 13 18202563969110251102 17980427 23 17894909693514618063 19315092 285 12822754686933854980 20554085 129 18201710778093800616 20715895 44 18260548931041254776 20721686 124 18337669707153108198 21304303 94 15841551855649736494 21716022 299 17058659447883861238 22149856 69 18272378517263677737 23522609 53 17559973022068382617 25269216 80 17345179198933484709 27425 322 18040997366653904987 3411729 13 18261110751417887411 3472631 163 18186804698760673577 34797466 226 18336829668369840161 38695281 34 18412547634419914830 439807 62 12319744665455959025 44880568 143 18190736429112298213 46194498 28 18198056968100955647 5109719 28 18260279551056407721 513532 50 18262809453685364886 5219985 13 18337953492910796962 6036956 94 17177725922590456005 6086070 43 8430322316772240919 > 650.18 18.62 5.57 1.92 38.18 5.56 -0.79 -24.04 -1.65 -5.98 -4.43 -2.55 0.98 -0.03 > 1404.958 > 357.4 > 2 5 10 $$$$