REMARK Name = BDB041400 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.405 -0.236 -1.408 0.00 0.00 -0.039 A ATOM 2 C LIG 1 1.205 -1.169 -2.433 0.00 0.00 +0.013 A ATOM 3 C LIG 1 0.042 -1.978 -2.480 0.00 0.00 -0.010 A ATOM 4 C LIG 1 -0.916 -1.840 -1.469 0.00 0.00 +0.024 A ATOM 5 S LIG 1 -2.239 -2.926 -1.737 0.00 0.00 -0.096 S ATOM 6 C LIG 1 -1.552 -3.555 -3.160 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -0.750 -0.916 -0.408 0.00 0.00 -0.019 A ATOM 8 C LIG 1 -0.343 -2.971 -3.445 0.00 0.00 +0.016 A ATOM 9 C LIG 1 0.426 -0.133 -0.413 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 2.642 0.664 -1.310 0.00 0.00 +0.060 C BRANCH 10 21 ATOM 11 C LIG 1 3.612 2.595 0.806 0.00 0.00 +0.046 C ATOM 12 C LIG 1 4.038 1.153 0.810 0.00 0.00 -0.017 A ATOM 13 C LIG 1 4.909 0.664 1.810 0.00 0.00 +0.116 A ATOM 14 N LIG 1 5.490 1.315 2.871 0.00 0.00 -0.129 NA ATOM 15 N LIG 1 6.233 0.444 3.539 0.00 0.00 -0.065 NA ATOM 16 N LIG 1 6.121 -0.741 2.914 0.00 0.00 -0.247 N ATOM 17 C LIG 1 6.829 -1.879 3.436 0.00 0.00 +0.175 C ATOM 18 C LIG 1 5.309 -0.667 1.815 0.00 0.00 +0.089 A ATOM 19 C LIG 1 4.893 -1.589 0.856 0.00 0.00 +0.030 A ATOM 20 C LIG 1 4.031 -1.112 -0.135 0.00 0.00 +0.007 A ATOM 21 C LIG 1 3.585 0.228 -0.175 0.00 0.00 -0.034 A ENDBRANCH 10 21 BRANCH 10 22 ATOM 22 C LIG 1 3.468 0.848 -2.594 0.00 0.00 +0.133 C BRANCH 22 23 ATOM 23 C LIG 1 2.681 1.516 -3.683 0.00 0.00 +0.306 C ATOM 24 O LIG 1 2.424 1.037 -4.776 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 2.291 2.765 -3.369 0.00 0.00 -0.481 OA ATOM 26 H LIG 1 1.802 3.071 -4.163 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 10 22 ENDBRANCH 1 10 BRANCH 7 27 ATOM 27 C LIG 1 -1.750 -0.717 0.718 0.00 0.00 +0.121 C BRANCH 27 28 ATOM 28 N LIG 1 -2.329 0.643 0.732 0.00 0.00 -0.289 NA ATOM 29 C LIG 1 -3.136 0.908 -0.481 0.00 0.00 +0.139 C ATOM 30 C LIG 1 -4.210 2.002 -0.321 0.00 0.00 +0.291 C ATOM 31 O LIG 1 -5.453 1.505 0.222 0.00 0.00 -0.477 OA ATOM 32 C LIG 1 -5.467 0.628 1.262 0.00 0.00 +0.144 A ATOM 33 C LIG 1 -4.414 0.264 2.100 0.00 0.00 +0.100 A ATOM 34 N LIG 1 -4.550 -0.668 3.084 0.00 0.00 -0.213 NA ATOM 35 C LIG 1 -5.755 -1.232 3.251 0.00 0.00 +0.213 A ATOM 36 C LIG 1 -6.862 -0.922 2.488 0.00 0.00 +0.070 A ATOM 37 C LIG 1 -6.707 0.025 1.480 0.00 0.00 +0.053 A ATOM 38 C LIG 1 -3.048 0.892 1.992 0.00 0.00 +0.144 C BRANCH 30 39 ATOM 39 C LIG 1 -4.514 2.582 -1.705 0.00 0.00 +0.428 C ATOM 40 F LIG 1 -3.417 3.162 -2.246 0.00 0.00 -0.167 F ATOM 41 F LIG 1 -5.470 3.539 -1.639 0.00 0.00 -0.167 F ATOM 42 F LIG 1 -4.941 1.635 -2.570 0.00 0.00 -0.167 F ENDBRANCH 30 39 BRANCH 35 43 ATOM 43 O LIG 1 -5.820 -2.153 4.252 0.00 0.00 -0.492 OA ATOM 44 H LIG 1 -6.724 -2.497 4.286 0.00 0.00 +0.294 HD ENDBRANCH 35 43 ENDBRANCH 27 28 ENDBRANCH 7 27 TORSDOF 9