9839519 -OEChem-09272321083D 48 48 0 0 0 0 0 0 0999 V2000 -3.1459 0.8745 0.6884 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0826 1.6233 -1.4945 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8138 -2.1077 1.5744 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9651 -3.6381 -0.7413 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0152 2.4995 0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0839 3.5072 -0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4039 2.9238 -0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4849 3.1050 0.3143 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3496 0.3436 -0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4460 1.9258 0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3071 1.3493 -0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9376 1.7995 -0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1070 -0.9891 -0.8171 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7491 0.8720 -0.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5737 -0.4144 0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3673 -1.2688 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3219 -1.2954 0.9039 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2913 -2.0367 -1.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2006 -2.0900 0.6653 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1699 -2.8312 -1.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1245 -2.8579 -0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6578 -1.2943 2.7355 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2263 1.5204 -0.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0687 2.3687 1.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0609 3.6021 -1.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8477 4.4945 0.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4434 3.0948 -1.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6388 3.8823 0.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2138 3.8712 0.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5187 3.0387 1.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2873 0.1677 0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4927 1.6776 1.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2610 1.6047 -1.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1123 -1.3827 -0.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -1.7350 -0.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1782 -0.8869 -1.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9367 1.8171 0.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5133 0.1563 -0.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8839 1.0473 -1.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1691 -0.8660 1.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2284 -0.3340 -0.6385 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4366 -0.6876 1.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0987 -2.0256 -1.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1237 -3.4245 -2.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8434 -4.0946 -1.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5584 -1.4267 3.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1899 -1.6215 3.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6029 -0.2307 2.4794 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 15 1 0 0 0 0 2 12 2 0 0 0 0 3 19 1 0 0 0 0 3 22 1 0 0 0 0 4 21 1 0 0 0 0 4 45 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 12 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 13 1 0 0 0 0 9 14 1 0 0 0 0 9 31 1 0 0 0 0 10 11 2 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 42 1 0 0 0 0 18 20 2 0 0 0 0 18 43 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 M END > 9839519 > 1 > 2 135 22 9 93 12 146 66 23 125 47 118 122 137 126 36 30 1 57 117 40 82 99 34 59 52 26 153 114 20 50 49 71 92 128 43 25 62 61 31 69 28 139 95 5 130 113 106 72 80 123 64 17 75 83 151 7 87 55 127 63 68 98 147 14 136 46 73 15 88 129 37 89 77 4 24 108 79 58 41 102 32 10 85 133 121 112 78 124 103 132 143 86 120 97 115 33 141 70 38 29 150 6 119 13 8 138 35 94 101 145 140 44 67 19 42 21 109 54 148 53 60 18 51 107 105 90 16 110 27 91 134 100 48 81 154 11 144 76 131 142 56 39 111 3 65 74 45 116 104 149 96 84 152 > 24 1 -0.43 10 -0.29 11 -0.29 12 0.66 15 0.42 16 -0.14 17 -0.15 18 -0.15 19 0.08 2 -0.57 20 -0.15 21 0.08 22 0.28 3 -0.36 32 0.15 33 0.15 4 -0.53 42 0.15 43 0.15 44 0.15 45 0.45 7 0.14 8 0.06 9 0.14 > 10 > 6 1 2 acceptor 1 3 acceptor 1 4 donor 3 9 13 14 hydrophobe 5 5 6 7 8 10 hydrophobe 6 16 17 18 19 20 21 rings > 22 > 0 > 0 > 1 > 0 > 0 > 1 > 3 > 0096239F00000002 > 39.7747 > 30.446 > 10764073 3 17681863991685819051 107951 10 17676769799399772625 11014199 57 17620757623607055046 11578080 2 17130140043093147176 12553582 1 17689160431818972512 13122387 1 18194968435326943924 1420 336 17761489588180701097 14251740 79 18410018728091586376 14251751 93 18408884035816606160 14251757 17 18129392518401237718 14251757 5 18193296276221321604 19930381 70 16610537441932683646 57091435 65 17975416806720338634 6287921 2 17264399943023435553 > 429.27 7.6 5.01 1.47 10.71 0.86 0.82 2.21 -2 -2.17 -0.73 -0.21 -1.07 -0.21 > 857.781 > 254.4 > 2 5 10 $$$$