REMARK Name = BDB011452 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.737 0.689 0.768 0.00 0.00 -0.262 N ATOM 2 C LIG 1 -0.052 1.557 -0.146 0.00 0.00 +0.079 A ATOM 3 C LIG 1 0.980 2.417 0.275 0.00 0.00 +0.143 A ATOM 4 C LIG 1 1.622 3.271 -0.628 0.00 0.00 +0.047 A ATOM 5 C LIG 1 1.284 3.247 -1.977 0.00 0.00 +0.004 A ATOM 6 C LIG 1 0.283 2.389 -2.416 0.00 0.00 +0.002 A ATOM 7 O LIG 1 1.318 2.589 1.587 0.00 0.00 -0.481 OA ATOM 8 C LIG 1 2.017 1.498 2.231 0.00 0.00 +0.141 C ATOM 9 C LIG 1 3.527 1.590 1.911 0.00 0.00 +0.078 C ATOM 10 C LIG 1 4.145 2.866 2.468 0.00 0.00 +0.164 C ATOM 11 O LIG 1 3.939 2.946 3.874 0.00 0.00 -0.379 OA ATOM 12 C LIG 1 2.554 3.019 4.201 0.00 0.00 +0.164 C ATOM 13 C LIG 1 1.835 1.754 3.751 0.00 0.00 +0.078 C ATOM 14 C LIG 1 1.438 0.097 1.886 0.00 0.00 +0.204 C ATOM 15 C LIG 1 -0.383 1.560 -1.507 0.00 0.00 +0.027 A ATOM 16 C LIG 1 -0.100 0.192 1.909 0.00 0.00 +0.244 C ATOM 17 O LIG 1 -0.712 -0.111 2.937 0.00 0.00 -0.273 OA ENDROOT BRANCH 14 18 ATOM 18 N LIG 1 1.963 -0.482 0.633 0.00 0.00 -0.299 N ATOM 19 H LIG 1 2.177 0.143 -0.134 0.00 0.00 +0.150 HD ATOM 20 C LIG 1 1.906 -1.835 0.391 0.00 0.00 +0.233 C ATOM 21 O LIG 1 1.424 -2.630 1.197 0.00 0.00 -0.274 OA BRANCH 20 22 ATOM 22 C LIG 1 2.555 -2.296 -0.932 0.00 0.00 +0.166 C BRANCH 22 23 ATOM 23 N LIG 1 2.563 -3.785 -1.014 0.00 0.00 -0.318 NA ATOM 24 H LIG 1 1.602 -4.102 -0.844 0.00 0.00 +0.119 HD ATOM 25 H LIG 1 3.054 -4.129 -0.183 0.00 0.00 +0.119 HD ENDBRANCH 22 23 BRANCH 22 26 ATOM 26 C LIG 1 1.906 -1.690 -2.193 0.00 0.00 +0.137 C ATOM 27 C LIG 1 0.433 -2.031 -2.375 0.00 0.00 +0.040 C BRANCH 26 28 ATOM 28 O LIG 1 2.613 -2.175 -3.343 0.00 0.00 -0.390 OA ATOM 29 H LIG 1 2.791 -3.120 -3.147 0.00 0.00 +0.210 HD ENDBRANCH 26 28 ENDBRANCH 22 26 ENDBRANCH 20 22 ENDBRANCH 14 18 BRANCH 1 30 ATOM 30 C LIG 1 -2.217 0.700 0.768 0.00 0.00 +0.153 C BRANCH 30 32 ATOM 31 C LIG 1 -3.718 0.493 -1.254 0.00 0.00 +0.125 A ATOM 32 C LIG 1 -2.908 -0.149 -0.292 0.00 0.00 +0.020 A ATOM 33 C LIG 1 -2.792 -1.574 -0.330 0.00 0.00 -0.010 A ATOM 34 C LIG 1 -3.400 -2.286 -1.400 0.00 0.00 -0.016 A ATOM 35 C LIG 1 -3.264 -3.681 -1.498 0.00 0.00 +0.023 A ATOM 36 C LIG 1 -2.551 -4.394 -0.541 0.00 0.00 +0.018 A ATOM 37 C LIG 1 -1.976 -3.732 0.531 0.00 0.00 +0.016 A ATOM 38 BR LIG 1 -2.368 -6.266 -0.699 0.00 0.00 -0.050 Br ATOM 39 C LIG 1 -4.137 -1.600 -2.371 0.00 0.00 +0.012 A ATOM 40 C LIG 1 -2.107 -2.345 0.636 0.00 0.00 +0.010 A ATOM 41 C LIG 1 -4.305 -0.222 -2.296 0.00 0.00 +0.046 A BRANCH 31 43 ATOM 42 C LIG 1 -5.201 2.290 -1.176 0.00 0.00 +0.277 C ATOM 43 O LIG 1 -3.839 1.860 -1.204 0.00 0.00 -0.495 OA ENDBRANCH 31 43 ENDBRANCH 30 32 ENDBRANCH 1 30 TORSDOF 8