REMARK Name = BDB047426 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.601 0.781 -1.775 0.00 0.00 -0.264 N ATOM 2 C LIG 1 3.772 1.182 -0.960 0.00 0.00 +0.121 C ATOM 3 C LIG 1 4.475 2.371 -1.654 0.00 0.00 +0.106 C ATOM 4 N LIG 1 4.825 2.182 -3.065 0.00 0.00 -0.306 NA ATOM 5 H LIG 1 4.505 2.995 -3.594 0.00 0.00 +0.122 HD ATOM 6 C LIG 1 4.217 0.976 -3.652 0.00 0.00 +0.178 C ATOM 7 C LIG 1 2.785 0.694 -3.171 0.00 0.00 +0.234 C ATOM 8 O LIG 1 1.940 0.344 -3.995 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 12 ATOM 9 C LIG 1 -1.097 -0.165 0.178 0.00 0.00 +0.121 A ATOM 10 C LIG 1 0.106 -0.186 0.876 0.00 0.00 +0.047 A ATOM 11 C LIG 1 1.315 0.118 0.235 0.00 0.00 +0.027 A ATOM 12 C LIG 1 1.358 0.458 -1.125 0.00 0.00 +0.037 A ATOM 13 C LIG 1 0.135 0.477 -1.809 0.00 0.00 +0.027 A ATOM 14 C LIG 1 -1.078 0.170 -1.170 0.00 0.00 +0.047 A BRANCH 9 15 ATOM 15 O LIG 1 -2.200 -0.479 0.919 0.00 0.00 -0.492 OA BRANCH 15 16 ATOM 16 C LIG 1 -3.429 -0.651 0.209 0.00 0.00 +0.231 C BRANCH 16 17 ATOM 17 C LIG 1 -4.481 -1.101 1.220 0.00 0.00 +0.069 C BRANCH 17 18 ATOM 18 C LIG 1 -5.813 -1.431 0.558 0.00 0.00 +0.163 C BRANCH 18 19 ATOM 19 O LIG 1 -6.315 -0.361 -0.237 0.00 0.00 -0.375 OA BRANCH 19 20 ATOM 20 C LIG 1 -6.893 0.725 0.491 0.00 0.00 +0.198 C BRANCH 20 22 ATOM 21 C LIG 1 -9.368 0.131 0.389 0.00 0.00 +0.125 A ATOM 22 C LIG 1 -8.208 0.374 1.148 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -8.272 0.284 2.550 0.00 0.00 +0.009 A ATOM 24 C LIG 1 -9.467 -0.043 3.188 0.00 0.00 +0.001 A ATOM 25 C LIG 1 -10.610 -0.284 2.434 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -10.563 -0.196 1.040 0.00 0.00 +0.046 A BRANCH 21 28 ATOM 27 C LIG 1 -10.295 -0.229 -1.776 0.00 0.00 +0.277 C ATOM 28 O LIG 1 -9.240 0.273 -0.968 0.00 0.00 -0.495 OA ENDBRANCH 21 28 ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 9 15 ENDBRANCH 1 12 BRANCH 2 29 ATOM 29 C LIG 1 4.744 0.006 -0.698 0.00 0.00 +0.184 C BRANCH 29 30 ATOM 30 O LIG 1 4.736 -0.374 0.687 0.00 0.00 -0.373 OA BRANCH 30 31 ATOM 31 C LIG 1 5.651 0.374 1.493 0.00 0.00 +0.195 C BRANCH 31 32 ATOM 32 C LIG 1 7.063 -0.141 1.357 0.00 0.00 -0.022 A ATOM 33 C LIG 1 7.323 -1.518 1.366 0.00 0.00 +0.006 A ATOM 34 C LIG 1 8.629 -1.997 1.253 0.00 0.00 +0.013 A ATOM 35 C LIG 1 9.706 -1.107 1.133 0.00 0.00 +0.055 A ATOM 36 C LIG 1 9.448 0.271 1.149 0.00 0.00 +0.013 A ATOM 37 C LIG 1 8.139 0.750 1.260 0.00 0.00 +0.006 A BRANCH 35 38 ATOM 38 C LIG 1 11.119 -1.625 1.030 0.00 0.00 +0.417 C ATOM 39 F LIG 1 11.950 -0.783 0.354 0.00 0.00 -0.166 F ATOM 40 F LIG 1 11.693 -1.815 2.250 0.00 0.00 -0.166 F ATOM 41 F LIG 1 11.204 -2.823 0.386 0.00 0.00 -0.166 F ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 14