REMARK Name = BDB065400 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.854 -0.127 2.161 0.00 0.00 +0.035 A ATOM 2 C LIG 1 3.589 0.832 1.459 0.00 0.00 +0.027 A ATOM 3 C LIG 1 2.989 1.486 0.391 0.00 0.00 -0.038 A ATOM 4 C LIG 1 3.610 2.503 -0.516 0.00 0.00 +0.040 C ATOM 5 C LIG 1 2.373 3.118 -1.191 0.00 0.00 +0.067 C ATOM 6 C LIG 1 1.300 2.019 -1.199 0.00 0.00 +0.216 C ATOM 7 C LIG 1 -0.107 2.553 -1.218 0.00 0.00 +0.273 C ATOM 8 O LIG 1 -0.583 3.392 -0.470 0.00 0.00 -0.270 OA ATOM 9 N LIG 1 -0.738 1.933 -2.249 0.00 0.00 -0.195 N ATOM 10 C LIG 1 0.155 1.234 -2.981 0.00 0.00 +0.411 C ATOM 11 O LIG 1 -0.070 0.674 -4.042 0.00 0.00 -0.226 OA ATOM 12 O LIG 1 1.379 1.232 -2.386 0.00 0.00 -0.429 OA ATOM 13 C LIG 1 1.677 1.198 0.002 0.00 0.00 +0.008 A ATOM 14 C LIG 1 0.938 0.246 0.683 0.00 0.00 +0.010 A ATOM 15 C LIG 1 1.531 -0.410 1.768 0.00 0.00 +0.024 A ENDROOT BRANCH 1 20 ATOM 16 C LIG 1 5.978 -1.670 5.620 0.00 0.00 +0.129 C ATOM 17 N LIG 1 4.720 -1.585 4.919 0.00 0.00 -0.302 N ATOM 18 H LIG 1 3.894 -1.547 5.497 0.00 0.00 +0.150 HD ATOM 19 C LIG 1 4.645 -0.838 3.756 0.00 0.00 +0.304 C ATOM 20 N LIG 1 3.355 -0.836 3.271 0.00 0.00 -0.269 N ATOM 21 H LIG 1 2.745 -1.528 3.678 0.00 0.00 +0.156 HD ATOM 22 O LIG 1 5.620 -0.290 3.262 0.00 0.00 -0.253 OA ENDBRANCH 1 20 BRANCH 9 23 ATOM 23 C LIG 1 -2.094 2.222 -2.666 0.00 0.00 +0.215 C BRANCH 23 24 ATOM 24 C LIG 1 -3.120 1.576 -1.730 0.00 0.00 +0.234 C ATOM 25 N LIG 1 -3.376 0.204 -1.782 0.00 0.00 -0.284 N ATOM 26 O LIG 1 -3.704 2.300 -0.917 0.00 0.00 -0.274 OA BRANCH 25 27 ATOM 27 C LIG 1 -2.807 -0.739 -2.801 0.00 0.00 +0.177 C ATOM 28 C LIG 1 -1.650 -1.564 -2.235 0.00 0.00 +0.037 C BRANCH 27 29 ATOM 29 C LIG 1 -3.820 -1.667 -3.508 0.00 0.00 +0.408 C ATOM 30 F LIG 1 -3.257 -2.275 -4.576 0.00 0.00 -0.169 F ATOM 31 F LIG 1 -4.282 -2.637 -2.688 0.00 0.00 -0.169 F ATOM 32 F LIG 1 -4.885 -0.965 -3.957 0.00 0.00 -0.169 F ENDBRANCH 27 29 ENDBRANCH 25 27 BRANCH 25 33 ATOM 33 C LIG 1 -4.304 -0.329 -0.768 0.00 0.00 +0.143 C BRANCH 33 34 ATOM 34 C LIG 1 -3.599 -0.887 0.448 0.00 0.00 -0.030 A ATOM 35 C LIG 1 -2.977 -0.026 1.368 0.00 0.00 +0.008 A ATOM 36 C LIG 1 -2.324 -0.537 2.490 0.00 0.00 +0.038 A ATOM 37 C LIG 1 -2.288 -1.910 2.694 0.00 0.00 +0.123 A ATOM 38 F LIG 1 -1.640 -2.402 3.759 0.00 0.00 -0.205 F ATOM 39 C LIG 1 -2.907 -2.781 1.806 0.00 0.00 +0.038 A ATOM 40 C LIG 1 -3.569 -2.270 0.687 0.00 0.00 +0.008 A ENDBRANCH 33 34 ENDBRANCH 25 33 ENDBRANCH 23 24 ENDBRANCH 9 23 TORSDOF 7