11976858 -OEChem-05042412133D 59 59 0 1 0 0 0 0 0999 V2000 -4.7243 -2.8994 -0.3843 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2585 2.7157 -2.0852 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8305 -1.5653 -0.5259 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1124 0.0026 -2.0585 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4627 -2.6697 0.2559 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9354 -1.8101 -0.8802 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4610 -3.7398 0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0225 -3.2052 0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2710 -0.3998 -0.6072 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6908 -2.5044 1.3776 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6036 0.6637 -1.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7543 -2.0072 1.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8966 2.1222 -0.8346 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0978 -1.3391 2.7167 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7545 2.9560 -0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3345 2.4328 1.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1021 1.9792 1.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0138 1.9359 0.3845 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9345 2.0292 1.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6628 1.4084 -0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8264 3.1970 0.4126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1280 3.2394 0.7343 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4623 0.1571 0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1563 -0.4443 -0.9206 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5385 -2.2549 -1.5612 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5030 -2.3050 1.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4816 -1.9686 -1.8538 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5781 -4.5021 0.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6305 -4.2460 -0.9183 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3314 -4.0409 -0.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8824 -2.5030 -0.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1319 -0.2238 0.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8538 -3.1957 2.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3506 -1.6434 1.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7457 0.4722 -1.7274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4373 -2.8498 1.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9188 -1.3017 0.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7777 2.2026 -0.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9703 -2.0354 3.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -1.0039 2.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4598 -0.4690 2.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1059 3.9878 -0.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9413 3.0437 -0.9598 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5320 3.6319 -1.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0774 2.4399 1.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8834 1.6397 2.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5986 1.0355 0.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3550 1.7781 -0.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6811 2.3488 1.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3368 1.2776 1.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3353 2.1529 -0.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9328 1.1490 -0.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3303 4.1245 0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6443 4.1952 0.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2231 0.4127 1.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7886 -0.5983 0.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0297 -3.1242 -1.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3029 -1.6037 -1.9957 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8417 -2.6008 -2.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 13 1 0 0 0 0 2 44 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 24 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 6 9 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 2 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 17 2 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 18 21 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 23 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 22 2 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 M END > 11976858 > 1.6 > 2 120 35 52 43 66 125 40 11 68 23 109 82 142 8 74 37 123 115 144 28 112 26 53 130 25 135 48 116 81 121 34 117 93 101 97 108 47 59 89 24 19 129 33 31 58 27 5 36 104 122 9 84 14 39 75 136 99 69 57 132 72 148 92 7 126 67 54 78 10 87 114 55 79 3 111 124 56 119 64 105 1 62 45 113 133 85 21 86 49 96 29 30 77 138 131 98 13 50 42 4 51 107 61 70 76 73 110 6 143 44 63 137 139 32 80 95 145 103 141 12 83 134 88 102 38 147 15 41 17 128 140 65 118 20 149 94 91 106 127 71 100 60 16 90 46 22 146 18 > 29 1 -0.3 11 -0.29 13 0.42 15 0.14 16 -0.29 17 -0.29 18 0.28 19 0.14 2 -0.68 21 -0.29 22 -0.29 23 0.06 24 0.66 25 0.28 26 0.1 27 0.1 3 -0.43 32 0.15 35 0.15 4 -0.57 44 0.4 45 0.15 46 0.15 5 -0.05 53 0.15 54 0.15 6 0.09 7 0.09 9 -0.19 > 15.6 > 7 1 1 acceptor 1 14 hydrophobe 1 2 acceptor 1 2 donor 1 4 acceptor 4 19 20 22 23 hydrophobe 4 7 8 10 12 hydrophobe > 25 > 3 > 0 > 3 > 0 > 0 > 1 > 1 > 00B6C09A00000002 > 18.6868 > 35.522 > 14117953 113 17616503200374716833 14251740 79 18409733962678939691 14251757 17 18267579281134173010 14251757 5 18409168826614142547 14289585 56 17240761718900778948 14295343 760 18271232843248776658 14931854 50 18337375068728259679 17627616 140 17976260136423799498 17909252 39 18127134306212136960 17977149 70 18189604102562639409 19311894 1 18342178825881149033 22393880 68 18335408058936617521 23379529 103 18339922744032795629 23559900 14 18272359884720406432 24941158 1 16772089557506695384 437795 70 18410863153016332926 463206 1 18267303140718451152 474144 1 17752466694883320082 5365585 94 18339642368656980709 > 491.01 12.58 5.6 1.83 15.66 0.59 -0.3 5.61 8.83 -3.91 -0.53 0.85 0.23 2.21 > 940.155 > 299.7 > 2 5 10 $$$$