REMARK Name = BDB042016 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.458 -1.087 1.503 0.00 0.00 +0.025 C ATOM 2 C LIG 1 -0.753 -0.393 0.165 0.00 0.00 +0.068 C ATOM 3 N LIG 1 -0.658 -1.245 -1.034 0.00 0.00 -0.290 NA ATOM 4 C LIG 1 -1.892 -1.989 -1.350 0.00 0.00 +0.068 C ATOM 5 C LIG 1 -2.361 -1.514 -2.732 0.00 0.00 +0.025 C ATOM 6 C LIG 1 -3.051 -1.875 -0.314 0.00 0.00 +0.104 C ATOM 7 N LIG 1 -3.297 -0.568 0.335 0.00 0.00 -0.289 NA ATOM 8 C LIG 1 -2.130 0.326 0.183 0.00 0.00 +0.104 C ENDROOT BRANCH 3 9 ATOM 9 C LIG 1 0.555 -2.049 -1.172 0.00 0.00 +0.120 C BRANCH 9 10 ATOM 10 C LIG 1 1.815 -1.215 -1.309 0.00 0.00 -0.030 A ATOM 11 C LIG 1 2.896 -1.403 -0.428 0.00 0.00 +0.011 A ATOM 12 C LIG 1 4.032 -0.625 -0.593 0.00 0.00 -0.015 A ATOM 13 C LIG 1 5.292 -0.607 0.207 0.00 0.00 +0.144 C ATOM 14 N LIG 1 6.108 0.362 -0.511 0.00 0.00 -0.282 N ATOM 15 C LIG 1 5.403 0.985 -1.535 0.00 0.00 +0.251 C ATOM 16 O LIG 1 5.785 1.903 -2.234 0.00 0.00 -0.270 OA ATOM 17 C LIG 1 4.101 0.322 -1.615 0.00 0.00 +0.077 A ATOM 18 C LIG 1 3.061 0.522 -2.493 0.00 0.00 +0.136 A ATOM 19 F LIG 1 3.129 1.426 -3.477 0.00 0.00 -0.205 F ATOM 20 C LIG 1 1.913 -0.253 -2.344 0.00 0.00 +0.044 A BRANCH 14 21 ATOM 21 C LIG 1 7.346 0.921 0.020 0.00 0.00 +0.163 C ATOM 22 C LIG 1 7.104 1.808 1.254 0.00 0.00 +0.240 C ATOM 23 O LIG 1 5.997 2.171 1.644 0.00 0.00 -0.273 OA ATOM 24 N LIG 1 8.239 2.174 1.942 0.00 0.00 -0.255 N ATOM 25 H LIG 1 8.067 2.740 2.762 0.00 0.00 +0.158 HD ATOM 26 C LIG 1 9.406 1.455 1.985 0.00 0.00 +0.219 C ATOM 27 O LIG 1 10.202 1.593 2.909 0.00 0.00 -0.275 OA ATOM 28 C LIG 1 9.658 0.507 0.835 0.00 0.00 +0.098 C ATOM 29 C LIG 1 8.367 -0.155 0.377 0.00 0.00 +0.041 C ENDBRANCH 14 21 ENDBRANCH 9 10 ENDBRANCH 3 9 BRANCH 7 30 ATOM 30 C LIG 1 -4.562 0.077 -0.122 0.00 0.00 +0.117 C BRANCH 30 31 ATOM 31 C LIG 1 -4.781 1.480 0.463 0.00 0.00 -0.026 A ATOM 32 C LIG 1 -5.003 2.571 -0.396 0.00 0.00 +0.005 A ATOM 33 C LIG 1 -5.211 3.852 0.119 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -5.204 4.061 1.496 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -4.988 2.991 2.361 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -4.779 1.710 1.849 0.00 0.00 +0.005 A ENDBRANCH 30 31 BRANCH 30 37 ATOM 37 C LIG 1 -5.814 -0.779 0.131 0.00 0.00 -0.026 A ATOM 38 C LIG 1 -6.851 -0.791 -0.818 0.00 0.00 +0.005 A ATOM 39 C LIG 1 -8.005 -1.548 -0.604 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -8.142 -2.298 0.562 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -7.128 -2.290 1.518 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -5.974 -1.533 1.306 0.00 0.00 +0.005 A ENDBRANCH 30 37 ENDBRANCH 7 30 TORSDOF 6