69933759 -OEChem-04252411003D 62 62 0 1 0 0 0 0 0999 V2000 0.4764 1.6786 -0.3082 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8842 4.1557 0.7173 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8526 3.1755 -0.1645 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6221 -2.1664 2.6029 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5643 -1.4446 2.7394 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4052 1.7755 0.7890 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5091 2.7169 -0.1680 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1764 3.1425 1.4216 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3104 3.3230 1.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8120 1.5180 0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8957 2.1399 -0.3795 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9322 0.1386 -0.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0563 1.5995 -1.8043 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3593 -0.1309 -0.8485 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4690 -1.4959 -1.5276 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4425 1.0648 -2.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8786 -1.7536 -2.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8105 -0.1983 -1.7746 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9604 -1.3029 -1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2157 -2.1310 -2.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0257 -2.7034 -1.9727 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2932 -2.5840 -0.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6530 -3.6933 0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0235 -3.5714 1.6971 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2763 -2.2638 2.3943 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0577 -0.9891 3.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1155 0.9954 1.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2932 3.4805 -0.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4813 3.1745 2.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8565 2.7497 1.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6396 4.3657 1.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5253 1.6060 1.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0845 2.2671 -0.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0902 1.3364 0.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6368 -0.6347 0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2463 0.0633 -1.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8886 2.4035 -2.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3059 0.8294 -2.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0491 -0.0863 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6635 0.6535 -1.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6476 5.0090 1.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8670 3.3762 0.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1892 -2.2864 -0.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7691 -1.5509 -2.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1803 1.7512 -2.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1751 -0.9983 -2.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6012 -1.7360 -1.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9347 -2.7354 -2.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8399 -0.4719 -2.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6385 -1.9735 -0.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3077 -0.8751 -0.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6915 -2.3118 -3.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5729 -3.3156 -2.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7812 -2.6472 -0.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4203 -1.5939 -0.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3867 -4.6663 -0.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7411 -3.7093 0.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1106 -3.6437 1.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2804 -4.3928 2.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6238 -0.9541 4.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7854 -0.0957 2.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1465 -1.0300 3.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 2 41 1 0 0 0 0 3 11 1 0 0 0 0 3 42 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 9 1 0 0 0 0 7 11 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 9 30 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 10 33 1 0 0 0 0 11 13 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 16 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 17 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 18 2 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 21 2 0 0 0 0 20 52 1 0 0 0 0 21 22 1 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 25 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 > 69933759 > 1.6 > 2 114 8 113 123 111 112 29 48 5 59 35 103 115 74 126 10 26 72 117 110 42 120 95 108 65 102 38 78 107 73 124 1 122 51 89 53 45 18 129 93 88 21 91 62 83 92 70 84 127 118 119 36 15 11 25 50 39 86 67 27 7 12 81 116 82 60 52 43 58 28 47 30 56 63 64 94 71 100 34 96 54 40 33 104 16 109 22 128 61 9 75 46 87 49 97 31 68 37 55 44 98 125 90 121 4 6 17 85 66 79 101 13 3 99 32 24 20 106 57 77 19 41 80 105 69 23 14 76 > 25 1 -0.56 11 0.28 13 0.14 16 -0.29 18 -0.29 19 0.28 2 -0.68 20 -0.29 21 -0.29 22 0.14 24 0.06 25 0.66 26 0.28 3 -0.68 4 -0.43 41 0.4 42 0.4 45 0.15 49 0.15 5 -0.57 52 0.15 53 0.15 6 0.28 7 0.28 8 0.28 > 15 > 10 1 1 acceptor 1 17 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 5 acceptor 4 10 12 14 15 hydrophobe 4 21 22 23 24 hydrophobe 5 1 6 7 8 9 rings > 26 > 2 > 2 > 2 > 0 > 0 > 1 > 1 > 042B1ABF00000002 > 33.8969 > 50.748 > 107951 10 17825685360558019453 12293681 25 18338802342132101824 12788726 201 18341332181117855782 14251740 79 18338240354151238870 14251757 17 18130493206649781214 19930381 70 17405970229706416583 20465049 17 18338504288476127247 35225 105 17024296634176735411 4409770 3 18189639205936952658 474144 1 17756692049454984782 57307002 85 17683234038971516352 57527306 92 15021657755804243862 58250162 1 17910922821757645471 > 505.72 7.03 5.75 3.16 10.03 1.63 2.07 -1.76 -6.84 -0.54 1.87 -1.67 -2.55 1.83 > 982.061 > 305.6 > 2 5 10 $$$$