REMARK Name = BDB035537 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.687 0.005 0.384 0.00 0.00 -0.027 A ATOM 2 C LIG 1 -2.306 -0.191 0.198 0.00 0.00 +0.048 A ATOM 3 C LIG 1 -1.602 0.518 -0.770 0.00 0.00 +0.130 A ATOM 4 N LIG 1 -2.220 1.410 -1.577 0.00 0.00 -0.217 NA ATOM 5 C LIG 1 -3.538 1.619 -1.435 0.00 0.00 +0.121 A ATOM 6 C LIG 1 -4.282 0.946 -0.470 0.00 0.00 +0.048 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.218 0.350 -0.966 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.650 -0.460 -0.248 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.454 -1.201 0.696 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 1.982 -0.276 -0.841 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.177 -0.867 -0.477 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.325 -0.521 -1.202 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.227 0.415 -2.262 0.00 0.00 +0.017 A ATOM 14 C LIG 1 3.001 1.007 -2.620 0.00 0.00 +0.061 A ATOM 15 C LIG 1 1.879 0.640 -1.884 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.460 1.094 -2.014 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 2.900 2.008 -3.740 0.00 0.00 +0.418 C ATOM 18 F LIG 1 1.991 1.630 -4.681 0.00 0.00 -0.166 F ATOM 19 F LIG 1 4.068 2.213 -4.404 0.00 0.00 -0.166 F ATOM 20 F LIG 1 2.492 3.228 -3.298 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 5.669 -1.119 -0.842 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 6.525 -0.103 -0.227 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 5.996 0.348 0.520 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 7.819 -0.654 0.209 0.00 0.00 +0.017 C ATOM 25 C LIG 1 7.636 -1.480 1.515 0.00 0.00 +0.022 C ATOM 26 C LIG 1 8.823 -0.691 2.107 0.00 0.00 +0.004 C ATOM 27 C LIG 1 8.505 0.430 1.095 0.00 0.00 +0.022 C ATOM 28 C LIG 1 8.686 -1.215 -0.903 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 29 ATOM 29 C LIG 1 -4.494 -0.799 1.511 0.00 0.00 +0.057 C ATOM 30 C LIG 1 -3.971 -0.591 2.996 0.00 0.00 +0.030 C ATOM 31 C LIG 1 -5.407 -0.538 3.425 0.00 0.00 +0.020 C ATOM 32 C LIG 1 -5.841 0.329 4.561 0.00 0.00 +0.169 C ATOM 33 O LIG 1 -6.639 -0.766 5.101 0.00 0.00 -0.379 OA ATOM 34 C LIG 1 -6.018 -1.696 4.159 0.00 0.00 +0.169 C ATOM 35 C LIG 1 -5.876 -0.229 2.027 0.00 0.00 +0.030 C BRANCH 29 38 ATOM 36 C LIG 1 -5.738 -2.203 -1.136 0.00 0.00 +0.151 C ATOM 37 N LIG 1 -5.159 -2.882 -0.011 0.00 0.00 -0.320 N ATOM 38 C LIG 1 -4.618 -2.338 1.122 0.00 0.00 +0.144 A ATOM 39 N LIG 1 -4.219 -3.316 1.909 0.00 0.00 -0.134 NA ATOM 40 N LIG 1 -4.497 -4.508 1.286 0.00 0.00 -0.138 NA ATOM 41 C LIG 1 -5.056 -4.231 0.132 0.00 0.00 +0.224 A ENDBRANCH 29 38 ENDBRANCH 1 29 BRANCH 5 42 ATOM 42 N LIG 1 -4.198 2.572 -2.230 0.00 0.00 -0.328 N ATOM 43 H LIG 1 -5.026 2.144 -2.637 0.00 0.00 +0.147 HD BRANCH 42 44 ATOM 44 C LIG 1 -3.377 3.230 -3.253 0.00 0.00 +0.117 C BRANCH 44 45 ATOM 45 C LIG 1 -2.516 4.346 -2.661 0.00 0.00 +0.137 C BRANCH 45 46 ATOM 46 C LIG 1 -1.769 5.021 -3.727 0.00 0.00 +0.064 C ATOM 47 N LIG 1 -1.189 5.548 -4.582 0.00 0.00 -0.197 NA ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 42 44 ENDBRANCH 5 42 TORSDOF 11