REMARK Name = BDB025567 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.956 -1.448 -3.058 0.00 0.00 +0.164 C ATOM 2 N LIG 1 1.517 -0.890 -1.819 0.00 0.00 -0.286 N ATOM 3 C LIG 1 0.918 0.184 -1.184 0.00 0.00 +0.241 C ATOM 4 O LIG 1 -0.152 0.618 -1.621 0.00 0.00 -0.273 OA ATOM 5 C LIG 1 2.810 -1.498 -1.528 0.00 0.00 +0.140 C ATOM 6 C LIG 1 2.953 -2.647 -2.530 0.00 0.00 +0.134 C ATOM 7 C LIG 1 2.143 -2.145 -3.721 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 -1.299 -1.840 -2.180 0.00 0.00 -0.307 N ATOM 9 H LIG 1 -1.267 -0.832 -2.014 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -0.186 -2.437 -2.727 0.00 0.00 +0.234 C ATOM 11 O LIG 1 -0.108 -3.648 -2.921 0.00 0.00 -0.274 OA BRANCH 8 13 ATOM 12 C LIG 1 -3.405 -2.819 -2.981 0.00 0.00 +0.033 C ATOM 13 C LIG 1 -2.481 -2.580 -1.785 0.00 0.00 +0.100 C BRANCH 13 14 ATOM 14 C LIG 1 -3.173 -1.864 -0.640 0.00 0.00 -0.027 A ATOM 15 C LIG 1 -3.825 -0.636 -0.820 0.00 0.00 +0.006 A ATOM 16 C LIG 1 -4.415 0.027 0.262 0.00 0.00 +0.009 A ATOM 17 C LIG 1 -4.367 -0.510 1.559 0.00 0.00 -0.015 A ATOM 18 C LIG 1 -3.714 -1.741 1.731 0.00 0.00 +0.009 A ATOM 19 C LIG 1 -3.123 -2.406 0.651 0.00 0.00 +0.006 A BRANCH 17 20 ATOM 20 C LIG 1 -4.972 0.199 2.700 0.00 0.00 +0.017 A ATOM 21 C LIG 1 -4.260 0.431 3.889 0.00 0.00 +0.131 A ATOM 22 F LIG 1 -2.989 0.015 4.011 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -4.829 1.105 4.969 0.00 0.00 +0.039 A ATOM 24 C LIG 1 -6.139 1.569 4.883 0.00 0.00 +0.003 A ATOM 25 C LIG 1 -6.871 1.354 3.717 0.00 0.00 +0.001 A ATOM 26 C LIG 1 -6.293 0.676 2.637 0.00 0.00 +0.011 A ENDBRANCH 17 20 ENDBRANCH 13 14 ENDBRANCH 8 13 ENDBRANCH 1 10 BRANCH 6 27 ATOM 27 O LIG 1 4.300 -2.872 -2.909 0.00 0.00 -0.390 OA ATOM 28 H LIG 1 4.733 -3.364 -2.190 0.00 0.00 +0.210 HD ENDBRANCH 6 27 BRANCH 3 29 ATOM 29 C LIG 1 1.583 0.747 0.090 0.00 0.00 +0.200 C BRANCH 29 30 ATOM 30 N LIG 1 2.798 1.473 -0.262 0.00 0.00 -0.239 N ATOM 31 N LIG 1 2.819 2.367 -1.266 0.00 0.00 -0.065 NA ATOM 32 N LIG 1 4.059 2.824 -1.375 0.00 0.00 -0.134 NA ATOM 33 C LIG 1 4.818 2.193 -0.436 0.00 0.00 +0.086 A ATOM 34 C LIG 1 4.040 1.334 0.297 0.00 0.00 +0.134 A BRANCH 33 35 ATOM 35 C LIG 1 6.329 2.426 -0.228 0.00 0.00 +0.041 C ATOM 36 C LIG 1 7.206 2.661 -1.429 0.00 0.00 +0.010 C ATOM 37 C LIG 1 7.300 1.365 -0.679 0.00 0.00 +0.010 C ENDBRANCH 33 35 ENDBRANCH 29 30 BRANCH 29 38 ATOM 38 C LIG 1 0.636 1.550 1.056 0.00 0.00 -0.007 C ATOM 39 C LIG 1 -0.597 0.695 1.421 0.00 0.00 +0.013 C ATOM 40 C LIG 1 1.375 1.850 2.383 0.00 0.00 +0.013 C ATOM 41 C LIG 1 0.153 2.894 0.477 0.00 0.00 +0.013 C ENDBRANCH 29 38 ENDBRANCH 3 29 TORSDOF 9