REMARK Name = BDB022635 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.895 -0.545 0.174 0.00 0.00 -0.309 N ATOM 2 H LIG 1 -0.396 -0.613 -0.712 0.00 0.00 +0.149 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -2.233 -0.236 0.041 0.00 0.00 +0.221 A ATOM 4 N LIG 1 -2.776 -0.256 -1.249 0.00 0.00 -0.183 N ATOM 5 C LIG 1 -4.088 0.037 -1.465 0.00 0.00 +0.166 A ATOM 6 C LIG 1 -4.273 -0.062 -2.830 0.00 0.00 +0.019 A ATOM 7 C LIG 1 -2.986 -0.407 -3.327 0.00 0.00 +0.141 A ATOM 8 N LIG 1 -4.889 0.343 -0.415 0.00 0.00 -0.195 NA ATOM 9 C LIG 1 -4.346 0.357 0.774 0.00 0.00 +0.220 A ATOM 10 N LIG 1 -2.059 -0.515 -2.368 0.00 0.00 -0.170 NA ATOM 11 N LIG 1 -3.018 0.076 1.032 0.00 0.00 -0.181 NA BRANCH 6 12 ATOM 12 C LIG 1 -5.543 0.154 -3.595 0.00 0.00 +0.018 C ATOM 13 C LIG 1 -5.965 -1.102 -4.360 0.00 0.00 +0.012 C ATOM 14 C LIG 1 -5.432 1.348 -4.544 0.00 0.00 +0.012 C ENDBRANCH 6 12 BRANCH 9 15 ATOM 15 N LIG 1 -5.077 0.650 1.891 0.00 0.00 -0.310 N ATOM 16 H LIG 1 -4.582 0.364 2.727 0.00 0.00 +0.149 HD BRANCH 15 17 ATOM 17 C LIG 1 -6.529 0.528 1.937 0.00 0.00 +0.077 C ATOM 18 C LIG 1 -6.991 0.483 3.392 0.00 0.00 +0.050 C ATOM 19 C LIG 1 -8.511 0.368 3.472 0.00 0.00 +0.161 C ATOM 20 O LIG 1 -9.180 0.928 2.342 0.00 0.00 -0.380 OA ATOM 21 C LIG 1 -8.527 2.087 1.838 0.00 0.00 +0.161 C ATOM 22 C LIG 1 -7.195 1.702 1.206 0.00 0.00 +0.050 C ENDBRANCH 15 17 ENDBRANCH 9 15 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 -0.131 -0.168 1.337 0.00 0.00 +0.142 C BRANCH 23 26 ATOM 24 C LIG 1 3.518 -0.466 0.194 0.00 0.00 +0.034 A ATOM 25 C LIG 1 2.193 -0.017 0.338 0.00 0.00 +0.031 A ATOM 26 C LIG 1 1.285 -0.658 1.200 0.00 0.00 +0.007 A ATOM 27 C LIG 1 1.722 -1.774 1.908 0.00 0.00 +0.128 A ATOM 28 F LIG 1 0.890 -2.415 2.741 0.00 0.00 -0.205 F ATOM 29 C LIG 1 3.020 -2.247 1.764 0.00 0.00 +0.040 A ATOM 30 C LIG 1 3.913 -1.598 0.904 0.00 0.00 +0.026 A BRANCH 24 32 ATOM 31 C LIG 1 5.647 0.292 -1.005 0.00 0.00 +0.222 C ATOM 32 N LIG 1 4.319 0.256 -0.707 0.00 0.00 -0.285 N ATOM 33 H LIG 1 3.819 0.890 -1.322 0.00 0.00 +0.155 HD ATOM 34 O LIG 1 5.968 0.930 -2.013 0.00 0.00 -0.275 OA BRANCH 31 38 ATOM 35 C LIG 1 10.343 -0.309 0.553 0.00 0.00 +0.239 C ATOM 36 N LIG 1 8.973 -0.210 0.499 0.00 0.00 -0.297 N ATOM 37 C LIG 1 8.114 -0.110 -0.675 0.00 0.00 +0.120 C ATOM 38 C LIG 1 6.698 -0.372 -0.144 0.00 0.00 +0.094 C ATOM 39 C LIG 1 6.790 0.203 1.271 0.00 0.00 +0.033 C ATOM 40 C LIG 1 8.188 -0.200 1.718 0.00 0.00 +0.109 C ATOM 41 O LIG 1 10.953 -0.453 1.610 0.00 0.00 -0.271 OA BRANCH 35 43 ATOM 42 C LIG 1 12.382 -0.478 -0.808 0.00 0.00 +0.013 C ATOM 43 C LIG 1 11.066 -0.229 -0.746 0.00 0.00 +0.060 C ENDBRANCH 35 43 ENDBRANCH 31 38 ENDBRANCH 24 32 ENDBRANCH 23 26 ENDBRANCH 1 23 TORSDOF 9