REMARK Name = BDB010955 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.479 0.396 -1.967 0.00 0.00 +0.039 A ATOM 2 C LIG 1 -4.468 0.109 -1.014 0.00 0.00 +0.017 A ATOM 3 C LIG 1 -4.169 -0.093 0.348 0.00 0.00 -0.031 A ATOM 4 C LIG 1 -2.803 0.007 0.707 0.00 0.00 +0.032 A ATOM 5 C LIG 1 -1.796 0.289 -0.231 0.00 0.00 +0.066 A ATOM 6 C LIG 1 -2.142 0.477 -1.575 0.00 0.00 +0.040 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -0.427 0.383 0.156 0.00 0.00 -0.239 N ATOM 8 N LIG 1 0.522 0.689 -0.771 0.00 0.00 -0.166 NA ATOM 9 C LIG 1 1.688 0.713 -0.109 0.00 0.00 +0.094 A ATOM 10 C LIG 1 1.459 0.421 1.278 0.00 0.00 +0.032 A ATOM 11 C LIG 1 2.411 0.355 2.298 0.00 0.00 +0.066 A ATOM 12 C LIG 1 3.705 0.619 1.771 0.00 0.00 +0.018 A ATOM 13 C LIG 1 3.994 0.914 0.390 0.00 0.00 -0.031 A ATOM 14 C LIG 1 2.979 0.974 -0.595 0.00 0.00 +0.035 A ATOM 15 C LIG 1 0.113 0.212 1.413 0.00 0.00 +0.123 A BRANCH 11 16 ATOM 16 C LIG 1 2.174 0.038 3.740 0.00 0.00 +0.418 C ATOM 17 F LIG 1 1.190 0.802 4.292 0.00 0.00 -0.166 F ATOM 18 F LIG 1 1.797 -1.255 3.936 0.00 0.00 -0.166 F ATOM 19 F LIG 1 3.271 0.229 4.526 0.00 0.00 -0.166 F ENDBRANCH 11 16 BRANCH 13 20 ATOM 20 C LIG 1 5.436 1.178 -0.019 0.00 0.00 +0.119 C BRANCH 20 21 ATOM 21 N LIG 1 6.333 0.056 0.293 0.00 0.00 -0.298 NA ATOM 22 C LIG 1 7.749 0.447 0.216 0.00 0.00 +0.088 C ATOM 23 C LIG 1 8.267 0.655 -1.218 0.00 0.00 +0.000 C ATOM 24 C LIG 1 9.757 0.993 -1.210 0.00 0.00 +0.009 C ATOM 25 C LIG 1 8.002 -0.593 -2.069 0.00 0.00 +0.006 C ATOM 26 C LIG 1 6.537 -1.011 -1.981 0.00 0.00 +0.016 C ATOM 27 C LIG 1 6.082 -1.141 -0.525 0.00 0.00 +0.085 C ENDBRANCH 20 21 ENDBRANCH 13 20 ENDBRANCH 5 7 BRANCH 1 31 ATOM 28 C LIG 1 -3.472 1.642 -5.544 0.00 0.00 +0.128 C ATOM 29 N LIG 1 -3.091 1.335 -4.188 0.00 0.00 -0.314 N ATOM 30 H LIG 1 -2.380 1.913 -3.759 0.00 0.00 +0.149 HD ATOM 31 C LIG 1 -3.903 0.562 -3.386 0.00 0.00 +0.244 C ATOM 32 O LIG 1 -4.945 0.044 -3.773 0.00 0.00 -0.270 OA ENDBRANCH 1 31 BRANCH 3 33 ATOM 33 C LIG 1 -5.287 -0.452 1.453 0.00 0.00 +0.056 C ATOM 34 C LIG 1 -6.793 -0.087 1.194 0.00 0.00 +0.022 C ATOM 35 C LIG 1 -6.533 1.260 1.908 0.00 0.00 -0.012 C ATOM 36 C LIG 1 -7.669 1.812 2.744 0.00 0.00 +0.007 C ATOM 37 C LIG 1 -5.394 0.544 2.671 0.00 0.00 +0.022 C BRANCH 33 38 ATOM 38 C LIG 1 -5.100 -1.952 1.910 0.00 0.00 +0.144 A ATOM 39 N LIG 1 -5.347 -3.084 1.181 0.00 0.00 -0.320 N ATOM 40 C LIG 1 -5.837 -3.181 -0.166 0.00 0.00 +0.151 C ATOM 41 C LIG 1 -5.005 -4.128 1.984 0.00 0.00 +0.224 A ATOM 42 N LIG 1 -4.565 -3.672 3.134 0.00 0.00 -0.138 NA ATOM 43 N LIG 1 -4.616 -2.300 3.084 0.00 0.00 -0.134 NA ENDBRANCH 33 38 ENDBRANCH 3 33 TORSDOF 7