REMARK Name = BDB044653 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.498 -0.015 0.833 0.00 0.00 +0.159 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.835 -0.228 0.079 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.992 -0.628 1.000 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.616 0.362 -0.163 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.420 1.138 -1.098 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.039 0.097 -0.708 0.00 0.00 +0.113 C BRANCH 6 7 ATOM 7 C LIG 1 -3.585 1.500 -0.336 0.00 0.00 +0.243 C BRANCH 7 8 ATOM 8 O LIG 1 -4.544 1.940 -1.296 0.00 0.00 -0.379 OA ATOM 9 H LIG 1 -4.910 2.777 -0.953 0.00 0.00 +0.211 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 -4.099 1.550 1.111 0.00 0.00 +0.338 C ATOM 11 O LIG 1 -3.679 0.869 2.038 0.00 0.00 -0.248 OA BRANCH 10 12 ATOM 12 O LIG 1 -5.057 2.518 1.225 0.00 0.00 -0.463 OA BRANCH 12 14 ATOM 13 C LIG 1 -6.736 3.661 2.482 0.00 0.00 +0.048 C ATOM 14 C LIG 1 -5.576 2.686 2.550 0.00 0.00 +0.229 C ENDBRANCH 12 14 ENDBRANCH 10 12 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 15 ATOM 15 C LIG 1 -4.022 -1.093 -0.583 0.00 0.00 +0.029 C BRANCH 15 16 ATOM 16 C LIG 1 -5.228 -1.204 -1.543 0.00 0.00 -0.009 C ATOM 17 C LIG 1 -6.485 -0.487 -1.016 0.00 0.00 +0.003 C ATOM 18 C LIG 1 -7.436 -0.028 -2.123 0.00 0.00 +0.000 C ATOM 19 C LIG 1 -7.458 -1.015 -3.283 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -6.084 -1.164 -3.937 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -4.912 -0.852 -3.001 0.00 0.00 +0.003 C ENDBRANCH 15 16 ENDBRANCH 6 15 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 22 ATOM 22 N LIG 1 1.768 0.438 0.277 0.00 0.00 -0.302 N ATOM 23 H LIG 1 1.712 1.225 -0.363 0.00 0.00 +0.150 HD ATOM 24 C LIG 1 2.894 -0.357 0.285 0.00 0.00 +0.234 C ATOM 25 O LIG 1 2.940 -1.429 0.889 0.00 0.00 -0.274 OA BRANCH 24 26 ATOM 26 C LIG 1 4.086 0.203 -0.523 0.00 0.00 +0.166 C BRANCH 26 27 ATOM 27 N LIG 1 5.259 -0.623 -0.264 0.00 0.00 -0.269 N ATOM 28 H LIG 1 5.147 -1.622 -0.394 0.00 0.00 +0.153 HD ATOM 29 C LIG 1 6.133 -0.318 0.733 0.00 0.00 +0.401 C ATOM 30 O LIG 1 6.212 0.764 1.294 0.00 0.00 -0.226 OA BRANCH 29 31 ATOM 31 O LIG 1 6.883 -1.411 0.993 0.00 0.00 -0.445 OA BRANCH 31 32 ATOM 32 C LIG 1 7.888 -1.394 2.039 0.00 0.00 +0.107 C ATOM 33 C LIG 1 9.003 -0.391 1.719 0.00 0.00 +0.055 C ATOM 34 C LIG 1 7.262 -1.133 3.413 0.00 0.00 +0.055 C ATOM 35 C LIG 1 8.480 -2.811 2.032 0.00 0.00 +0.055 C ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 26 27 BRANCH 26 36 ATOM 36 C LIG 1 3.780 0.309 -2.028 0.00 0.00 +0.067 C BRANCH 36 37 ATOM 37 C LIG 1 3.454 -1.001 -2.712 0.00 0.00 -0.045 A ATOM 38 C LIG 1 2.129 -1.443 -2.814 0.00 0.00 +0.004 A ATOM 39 C LIG 1 1.837 -2.664 -3.428 0.00 0.00 +0.000 A ATOM 40 C LIG 1 2.864 -3.453 -3.943 0.00 0.00 +0.000 A ATOM 41 C LIG 1 4.186 -3.020 -3.850 0.00 0.00 +0.000 A ATOM 42 C LIG 1 4.480 -1.799 -3.242 0.00 0.00 +0.004 A ENDBRANCH 36 37 ENDBRANCH 26 36 ENDBRANCH 24 26 ENDBRANCH 1 22 BRANCH 1 43 ATOM 43 C LIG 1 0.250 0.516 2.255 0.00 0.00 +0.034 C BRANCH 43 44 ATOM 44 C LIG 1 -0.116 2.012 2.392 0.00 0.00 -0.015 C ATOM 45 C LIG 1 1.016 2.955 1.984 0.00 0.00 +0.007 C ATOM 46 C LIG 1 -0.520 2.304 3.844 0.00 0.00 +0.007 C ENDBRANCH 43 44 ENDBRANCH 1 43 TORSDOF 18