REMARK Name = BDB044389 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.305 -1.870 1.370 0.00 0.00 -0.303 N ATOM 2 H LIG 1 -1.749 -2.704 1.004 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -1.603 -0.670 0.747 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -0.826 0.283 0.763 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -0.001 -2.055 1.996 0.00 0.00 +0.156 C ATOM 6 C LIG 1 -0.065 -3.134 3.070 0.00 0.00 +0.038 C BRANCH 5 9 ATOM 7 N LIG 1 2.326 -2.121 1.218 0.00 0.00 -0.308 N ATOM 8 H LIG 1 2.486 -1.472 1.979 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 1.020 -2.457 0.918 0.00 0.00 +0.233 C ATOM 10 O LIG 1 0.701 -3.068 -0.101 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C LIG 1 3.394 -2.293 0.232 0.00 0.00 +0.102 C BRANCH 11 12 ATOM 12 C LIG 1 4.762 -2.437 0.930 0.00 0.00 +0.028 C BRANCH 12 13 ATOM 13 C LIG 1 4.876 -3.648 1.886 0.00 0.00 -0.015 C ATOM 14 C LIG 1 6.215 -3.594 2.627 0.00 0.00 +0.007 C ATOM 15 C LIG 1 4.747 -4.987 1.157 0.00 0.00 +0.007 C ENDBRANCH 12 13 ENDBRANCH 11 12 BRANCH 11 16 ATOM 16 C LIG 1 3.367 -1.155 -0.839 0.00 0.00 +0.144 C BRANCH 16 17 ATOM 17 O LIG 1 4.193 -1.544 -1.944 0.00 0.00 -0.389 OA ATOM 18 H LIG 1 3.693 -2.206 -2.453 0.00 0.00 +0.210 HD ENDBRANCH 16 17 BRANCH 16 19 ATOM 19 C LIG 1 3.862 0.194 -0.291 0.00 0.00 +0.102 C BRANCH 19 20 ATOM 20 S LIG 1 3.458 1.628 -1.363 0.00 0.00 -0.158 S BRANCH 20 21 ATOM 21 C LIG 1 1.664 1.776 -1.030 0.00 0.00 +0.072 C BRANCH 21 23 ATOM 22 C LIG 1 1.201 3.365 -2.986 0.00 0.00 +0.008 C ATOM 23 C LIG 1 1.105 3.139 -1.474 0.00 0.00 -0.007 C ATOM 24 C LIG 1 -0.356 3.259 -1.033 0.00 0.00 +0.008 C ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 11 16 ENDBRANCH 7 11 ENDBRANCH 5 9 ENDBRANCH 1 5 BRANCH 3 25 ATOM 25 C LIG 1 -2.977 -0.628 0.047 0.00 0.00 +0.166 C BRANCH 25 26 ATOM 26 N LIG 1 -3.377 0.764 -0.119 0.00 0.00 -0.269 N ATOM 27 H LIG 1 -2.721 1.375 -0.591 0.00 0.00 +0.153 HD ATOM 28 C LIG 1 -4.135 1.396 0.818 0.00 0.00 +0.401 C ATOM 29 O LIG 1 -4.778 0.834 1.690 0.00 0.00 -0.226 OA BRANCH 28 30 ATOM 30 O LIG 1 -4.041 2.730 0.623 0.00 0.00 -0.445 OA BRANCH 30 31 ATOM 31 C LIG 1 -4.757 3.654 1.480 0.00 0.00 +0.107 C ATOM 32 C LIG 1 -6.275 3.486 1.328 0.00 0.00 +0.055 C ATOM 33 C LIG 1 -4.314 3.533 2.942 0.00 0.00 +0.055 C ATOM 34 C LIG 1 -4.360 5.048 0.966 0.00 0.00 +0.055 C ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 25 26 BRANCH 25 35 ATOM 35 C LIG 1 -2.994 -1.417 -1.271 0.00 0.00 +0.067 C BRANCH 35 36 ATOM 36 C LIG 1 -2.200 -0.823 -2.411 0.00 0.00 -0.045 A ATOM 37 C LIG 1 -0.887 -1.236 -2.659 0.00 0.00 +0.004 A ATOM 38 C LIG 1 -0.171 -0.710 -3.735 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -0.760 0.234 -4.573 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -2.062 0.661 -4.331 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -2.779 0.135 -3.256 0.00 0.00 +0.004 A ENDBRANCH 35 36 ENDBRANCH 25 35 ENDBRANCH 3 25 TORSDOF 17