REMARK Name = BDB038166 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.432 -0.898 -2.088 0.00 0.00 -0.297 N ATOM 2 C LIG 1 0.016 -0.882 -2.435 0.00 0.00 +0.123 C ATOM 3 C LIG 1 -0.760 -1.971 -1.653 0.00 0.00 +0.103 C ATOM 4 N LIG 1 -0.502 -2.027 -0.209 0.00 0.00 -0.299 NA ATOM 5 C LIG 1 0.593 -1.166 0.238 0.00 0.00 +0.103 C ATOM 6 C LIG 1 1.815 -1.207 -0.712 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.553 0.296 -3.360 0.00 0.00 +0.147 A ATOM 8 C LIG 1 4.177 0.867 -4.567 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 5.284 1.625 -5.642 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 2.838 0.815 -4.869 0.00 0.00 +0.137 A ATOM 11 N LIG 1 1.915 0.251 -4.068 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 2.343 -0.291 -2.917 0.00 0.00 +0.220 A ATOM 13 N LIG 1 3.636 -0.276 -2.552 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 5.927 0.286 -3.004 0.00 0.00 -0.298 N ATOM 15 H LIG 1 6.375 1.149 -3.295 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 N LIG 1 10.790 -0.990 0.428 0.00 0.00 -0.296 N ATOM 17 C LIG 1 10.308 -2.015 1.233 0.00 0.00 +0.220 C ATOM 18 O LIG 1 11.055 -2.731 1.904 0.00 0.00 -0.275 OA ATOM 19 C LIG 1 8.800 -2.214 1.290 0.00 0.00 +0.131 C ATOM 20 C LIG 1 8.039 -1.596 0.150 0.00 0.00 -0.034 A ATOM 21 C LIG 1 8.574 -0.486 -0.507 0.00 0.00 -0.025 A ATOM 22 C LIG 1 7.848 0.130 -1.538 0.00 0.00 +0.028 A ATOM 23 C LIG 1 6.584 -0.343 -1.928 0.00 0.00 +0.033 A ATOM 24 C LIG 1 6.082 -1.473 -1.276 0.00 0.00 +0.023 A ATOM 25 C LIG 1 6.789 -2.086 -0.236 0.00 0.00 +0.006 A ATOM 26 C LIG 1 9.898 0.060 -0.052 0.00 0.00 +0.143 C BRANCH 16 27 ATOM 27 C LIG 1 12.230 -0.727 0.409 0.00 0.00 +0.117 C BRANCH 27 28 ATOM 28 C LIG 1 12.744 0.016 1.641 0.00 0.00 +0.114 C BRANCH 28 32 ATOM 29 C LIG 1 12.762 3.591 2.859 0.00 0.00 +0.128 C ATOM 30 N LIG 1 12.935 2.168 2.712 0.00 0.00 -0.318 N ATOM 31 H LIG 1 13.128 1.618 3.541 0.00 0.00 +0.148 HD ATOM 32 C LIG 1 12.550 1.515 1.558 0.00 0.00 +0.214 C ATOM 33 O LIG 1 12.117 2.095 0.570 0.00 0.00 -0.276 OA ENDBRANCH 28 32 ENDBRANCH 27 28 ENDBRANCH 16 27 ENDBRANCH 14 23 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 34 ATOM 34 C LIG 1 -1.667 -2.114 0.663 0.00 0.00 +0.088 C BRANCH 34 35 ATOM 35 C LIG 1 -2.319 -0.800 1.157 0.00 0.00 +0.006 C ATOM 36 C LIG 1 -2.827 0.088 0.011 0.00 0.00 +0.024 C ATOM 37 C LIG 1 -3.948 1.024 0.461 0.00 0.00 +0.105 C ATOM 38 N LIG 1 -5.095 0.240 0.933 0.00 0.00 -0.330 N ATOM 39 C LIG 1 -4.833 -1.081 1.514 0.00 0.00 +0.105 C ATOM 40 C LIG 1 -3.450 -1.108 2.162 0.00 0.00 +0.024 C BRANCH 38 41 ATOM 41 C LIG 1 -6.394 0.697 0.757 0.00 0.00 +0.030 A ATOM 42 C LIG 1 -7.480 -0.194 0.683 0.00 0.00 +0.037 A ATOM 43 C LIG 1 -8.754 0.316 0.506 0.00 0.00 +0.051 A ATOM 44 C LIG 1 -10.037 -0.372 0.391 0.00 0.00 +0.255 C ATOM 45 N LIG 1 -10.986 0.595 0.195 0.00 0.00 -0.222 N ATOM 46 C LIG 1 -10.438 1.848 0.239 0.00 0.00 +0.254 C ATOM 47 O LIG 1 -10.989 2.930 0.176 0.00 0.00 -0.270 OA ATOM 48 O LIG 1 -10.180 -1.578 0.455 0.00 0.00 -0.270 OA ATOM 49 C LIG 1 -8.998 1.668 0.406 0.00 0.00 +0.050 A ATOM 50 C LIG 1 -7.978 2.588 0.479 0.00 0.00 +0.015 A ATOM 51 C LIG 1 -6.678 2.087 0.653 0.00 0.00 +0.024 A BRANCH 45 52 ATOM 52 C LIG 1 -12.411 0.303 0.176 0.00 0.00 +0.171 C ATOM 53 C LIG 1 -13.005 0.577 1.561 0.00 0.00 +0.240 C ATOM 54 O LIG 1 -12.346 0.609 2.598 0.00 0.00 -0.273 OA ATOM 55 N LIG 1 -14.374 0.728 1.600 0.00 0.00 -0.255 N ATOM 56 H LIG 1 -14.775 0.889 2.514 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 -15.241 0.827 0.540 0.00 0.00 +0.219 C ATOM 58 O LIG 1 -16.441 1.013 0.720 0.00 0.00 -0.275 OA ATOM 59 C LIG 1 -14.653 0.630 -0.839 0.00 0.00 +0.098 C ATOM 60 C LIG 1 -13.196 1.065 -0.888 0.00 0.00 +0.041 C ENDBRANCH 45 52 ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 4 34 TORSDOF 10