70214423 -OEChem-04232421373D 54 54 0 1 0 0 0 0 0999 V2000 1.8302 -0.7570 1.0917 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3038 0.2897 -0.3934 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1796 -0.0790 -2.2692 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4260 -2.7567 -1.5608 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2325 -3.2280 2.0802 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2187 3.5175 0.2258 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7981 1.2644 0.1528 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6568 0.7924 -0.6034 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0272 -0.3984 -1.4933 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2734 -1.6598 -0.6633 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0924 -1.9084 0.2840 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5142 0.4231 0.3472 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3585 -3.0706 1.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8370 0.4028 0.4462 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0903 0.2318 -0.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3603 0.3584 0.4397 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6125 0.1436 -0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9765 2.5907 0.5006 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9178 0.2824 0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1710 0.1408 -0.4912 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2308 2.8024 1.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4410 0.3596 0.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6888 0.2581 -0.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3361 1.6170 -1.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2165 -0.5909 -2.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2122 -1.5662 -0.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1829 -2.1455 -0.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3947 1.2342 1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5260 -4.0042 0.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2254 -2.8619 1.8723 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4632 0.5779 0.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8030 -0.3683 1.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8456 1.3893 0.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9797 0.7290 -2.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5870 -2.8747 -2.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0914 0.9778 -1.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0590 -0.7458 -0.8978 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3425 -0.3784 1.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3974 1.3513 0.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5756 -0.8527 -0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6144 0.8697 -1.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9390 -0.4716 1.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9309 1.2629 0.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4243 -3.9694 2.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1907 -0.8556 -0.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1338 0.8714 -1.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0769 2.2963 0.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4530 3.8714 1.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0873 2.4062 2.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4957 -0.3840 1.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4131 1.3480 0.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6800 1.0125 -1.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5844 0.4159 0.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7641 -0.7297 -0.9957 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 12 1 0 0 0 0 2 14 1 0 0 0 0 3 9 1 0 0 0 0 3 34 1 0 0 0 0 4 10 1 0 0 0 0 4 35 1 0 0 0 0 5 13 1 0 0 0 0 5 44 1 0 0 0 0 6 18 2 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 15 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 19 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 22 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 M END > 70214423 > 1 > 1 107 35 66 39 3 101 56 85 36 87 112 83 130 137 70 58 140 103 142 24 94 133 65 20 62 97 84 88 29 60 138 4 135 115 92 139 32 41 118 61 100 45 104 31 124 59 117 108 54 120 122 116 14 67 141 119 5 21 128 81 95 50 82 63 9 113 129 23 77 123 126 48 90 134 22 55 114 76 34 86 51 53 105 111 73 74 52 121 44 28 18 33 2 78 7 98 25 72 132 68 8 71 69 75 26 38 127 11 27 64 102 89 37 91 109 16 42 136 99 106 47 93 131 17 40 49 110 6 13 79 125 43 15 10 30 57 19 46 12 96 80 > 20 1 -0.56 10 0.28 11 0.28 12 0.56 13 0.28 14 0.28 18 0.57 2 -0.56 21 0.06 3 -0.68 31 0.37 34 0.4 35 0.4 4 -0.68 44 0.4 5 -0.68 6 -0.57 7 -0.73 8 0.3 9 0.28 > 12.2 > 14 1 1 acceptor 1 2 acceptor 1 23 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 donor 3 15 16 17 hydrophobe 3 19 20 22 hydrophobe 6 1 8 9 10 11 12 rings > 23 > 5 > 0 > 0 > 0 > 0 > 1 > 2 > 042F631700000001 > 32.8426 > 71.112 > 10411042 1 18054513500613216278 12730499 353 18260554432820085715 13073987 5 18335417925447076785 13533116 47 18188210901851521051 13955234 65 18334288738840337410 14461889 52 18187928456154056427 14675020 138 17968085434953508651 15840311 113 16988554711525110210 17844677 252 18341900645703796217 19427546 62 18262800812163704985 20157964 124 18343302582889526053 20645477 70 18341051826441553639 21344244 78 18058152960729662576 220451 1 18408326576002579007 23081809 10 13912607208444811353 239999 70 18342742905416289414 3004659 81 17632302246184119157 34797466 226 18202567285278762085 4073 2 18263083370342489051 4340502 62 18334572472980134875 6025842 7 18202285805436988814 70251023 43 18127981814659683834 > 433.13 20.22 3.22 1.43 70.35 0.44 -0.18 -7.24 -2.08 -8.55 1.5 -2.09 0.84 1.03 > 838.264 > 260.1 > 2 5 10 $$$$