REMARK Name = BDB061140 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.457 0.258 0.422 0.00 0.00 +0.057 A ATOM 2 C LIG 1 -1.768 1.542 0.928 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -0.748 2.495 1.031 0.00 0.00 +0.027 A ATOM 4 C LIG 1 0.558 2.187 0.635 0.00 0.00 +0.030 A ATOM 5 C LIG 1 0.860 0.915 0.129 0.00 0.00 +0.069 A ATOM 6 C LIG 1 -0.155 -0.051 0.024 0.00 0.00 +0.053 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -3.105 1.813 1.309 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -3.277 2.102 2.756 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -3.735 3.555 3.013 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -4.999 3.909 2.331 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -5.145 5.359 2.236 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -5.110 3.253 1.009 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -3.768 2.782 0.405 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 N LIG 1 2.181 0.592 -0.279 0.00 0.00 -0.219 N ATOM 15 N LIG 1 2.504 -0.622 -0.785 0.00 0.00 -0.060 NA ATOM 16 N LIG 1 3.794 -0.625 -1.087 0.00 0.00 -0.124 NA ATOM 17 C LIG 1 4.324 0.591 -0.751 0.00 0.00 +0.167 A ATOM 18 C LIG 1 3.307 1.379 -0.247 0.00 0.00 +0.149 A BRANCH 17 19 ATOM 19 C LIG 1 5.715 1.013 -0.929 0.00 0.00 +0.268 C ATOM 20 N LIG 1 6.681 0.076 -1.298 0.00 0.00 -0.294 N ATOM 21 C LIG 1 6.481 -1.377 -1.347 0.00 0.00 +0.123 C ATOM 22 C LIG 1 7.811 -2.157 -1.330 0.00 0.00 +0.103 C ATOM 23 N LIG 1 8.726 -1.773 -2.419 0.00 0.00 -0.302 NA ATOM 24 C LIG 1 10.073 -2.276 -2.170 0.00 0.00 +0.105 C ATOM 25 C LIG 1 8.715 -0.320 -2.682 0.00 0.00 +0.103 C ATOM 26 C LIG 1 8.033 0.543 -1.604 0.00 0.00 +0.123 C ATOM 27 O LIG 1 6.018 2.196 -0.754 0.00 0.00 -0.268 OA ENDBRANCH 17 19 ENDBRANCH 5 14 BRANCH 1 29 ATOM 28 C LIG 1 -2.553 -1.952 -0.050 0.00 0.00 +0.250 C ATOM 29 N LIG 1 -2.540 -0.644 0.369 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -3.395 -0.226 0.732 0.00 0.00 +0.155 HD ATOM 31 O LIG 1 -1.615 -2.590 -0.511 0.00 0.00 -0.270 OA BRANCH 28 36 ATOM 32 C LIG 1 -6.933 -3.238 2.233 0.00 0.00 +0.048 C ATOM 33 C LIG 1 -5.981 -3.234 1.070 0.00 0.00 +0.006 A ATOM 34 C LIG 1 -4.721 -2.610 1.130 0.00 0.00 +0.059 A ATOM 35 CL LIG 1 -4.220 -1.871 2.619 0.00 0.00 -0.082 Cl ATOM 36 C LIG 1 -3.881 -2.616 0.003 0.00 0.00 +0.057 A ATOM 37 C LIG 1 -4.276 -3.284 -1.169 0.00 0.00 +0.040 A ATOM 38 C LIG 1 -5.494 -3.957 -1.228 0.00 0.00 +0.061 A ATOM 39 C LIG 1 -6.349 -3.879 -0.120 0.00 0.00 +0.148 A ATOM 40 F LIG 1 -7.553 -4.471 -0.202 0.00 0.00 -0.203 F BRANCH 38 41 ATOM 41 N LIG 1 -5.936 -4.503 -2.443 0.00 0.00 -0.356 N ATOM 42 H LIG 1 -6.693 -5.174 -2.322 0.00 0.00 +0.142 HD ATOM 43 H LIG 1 -5.194 -4.852 -3.043 0.00 0.00 +0.142 HD ENDBRANCH 38 41 ENDBRANCH 28 36 ENDBRANCH 1 29 TORSDOF 6