69933242 -OEChem-05102412463D 62 62 0 1 0 0 0 0 0999 V2000 0.7039 -1.1347 -1.1163 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4778 -3.9363 -0.6539 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5655 -2.8216 0.4018 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4222 0.2119 2.5083 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2935 -1.0560 2.0468 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6693 -2.1802 -0.8998 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4035 -3.2235 -1.2303 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8843 -3.4047 -0.4621 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6092 -1.7210 -1.1200 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6971 -1.7268 0.1185 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4259 -1.1414 -2.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5208 -0.5071 -0.3185 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5238 0.3523 -2.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1985 0.2111 0.8152 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5198 0.9944 -1.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6530 1.2425 1.4765 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6612 0.2948 -0.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2976 1.8081 1.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3467 2.9342 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2260 1.0798 0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9682 3.5310 -0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0598 4.6298 -1.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2339 1.3021 1.4837 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3108 5.1968 -1.5655 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6892 0.0083 2.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7680 -0.9439 3.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1536 -2.3864 -1.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2768 -3.5382 -2.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6852 -3.4017 0.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3909 -4.3460 -0.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0809 -1.4725 -0.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1687 -1.4796 1.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4128 -1.6137 -2.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9361 -1.3613 -3.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8959 0.1910 -0.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3052 -0.8285 -1.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2357 -4.8780 -0.6526 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7363 0.9396 -2.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1743 -2.5423 1.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1828 -0.1408 1.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5177 2.0814 -1.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2186 1.7103 2.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3961 -0.7148 -0.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4690 0.1859 -1.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6041 1.0256 0.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8723 2.1944 2.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0107 3.7303 0.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7869 2.5603 -0.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5917 2.0560 -0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1006 0.5388 0.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5342 3.9384 0.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2975 2.7369 -0.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7083 5.4382 -0.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5132 4.2296 -2.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4014 1.9211 1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7241 1.8393 2.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9720 4.4182 -1.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2224 5.9822 -2.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7820 5.6313 -0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2798 -1.2789 3.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7353 -1.7458 2.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2576 -0.6650 3.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 2 7 1 0 0 0 0 2 37 1 0 0 0 0 3 10 1 0 0 0 0 3 39 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 25 2 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 2 0 0 0 0 13 38 1 0 0 0 0 14 16 2 0 0 0 0 14 40 1 0 0 0 0 15 17 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 17 20 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 21 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 23 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 24 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 25 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 M END > 69933242 > 1.6 > 2 64 58 139 23 130 21 121 78 42 10 32 103 135 53 128 29 116 134 100 112 117 108 54 88 105 79 89 97 30 138 72 48 145 92 70 22 140 77 150 85 14 131 133 50 109 51 71 61 102 87 69 126 82 101 151 24 114 107 13 146 75 124 18 122 46 84 137 95 44 93 111 119 36 106 63 127 43 91 68 56 41 142 90 12 33 120 96 28 118 27 104 25 7 141 147 74 35 34 11 8 38 129 148 98 132 55 149 60 59 144 115 94 123 125 40 113 76 6 20 143 99 80 17 57 67 26 62 49 39 81 86 47 16 15 37 73 66 9 52 1 136 45 83 110 4 19 5 3 31 65 > 26 1 -0.56 10 0.28 11 0.14 12 0.14 13 -0.29 14 -0.29 15 -0.29 16 -0.29 17 0.14 18 0.14 2 -0.68 23 0.06 25 0.66 26 0.28 3 -0.68 37 0.4 38 0.15 39 0.4 4 -0.43 40 0.15 41 0.15 42 0.15 5 -0.57 6 0.28 7 0.28 9 0.28 > 15 > 10 1 1 acceptor 1 2 acceptor 1 2 donor 1 24 hydrophobe 1 3 acceptor 1 3 donor 1 5 acceptor 4 15 17 20 23 hydrophobe 5 1 6 7 8 9 rings 5 16 18 19 21 22 hydrophobe > 26 > 2 > 2 > 2 > 0 > 0 > 1 > 1 > 042B18BA00000002 > 31.8508 > 50.747 > 10708813 3 18202556289513501332 11244481 83 17459773572865091132 11582403 64 16811180344090512703 12156800 1 14807770471806636008 12539773 59 16398319603401940870 12633257 1 17967258597957034697 12788726 201 16903577030451808377 13965767 371 16624345650098919107 14251764 3 18113613461164110763 19930381 70 18339634534736703863 22182937 141 18200018672558947446 3493558 16 18053081094185255495 35225 105 17053053355689010081 4409770 3 14242539427190696687 469060 322 18121209041907507234 474 4 17988354858655118391 > 505.72 6.63 5.96 2.61 0.7 4.93 1.4 0.67 2.62 2.63 -3.64 -2.13 0 0.1 > 982.123 > 306.3 > 2 5 10 $$$$