REMARK Name = BDB022356 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.900 0.084 -0.465 0.00 0.00 +0.042 A ATOM 2 C LIG 1 -2.512 0.267 0.046 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -1.907 1.536 0.015 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -0.617 1.687 0.545 0.00 0.00 +0.028 A ATOM 5 C LIG 1 0.085 0.594 1.063 0.00 0.00 +0.025 A ATOM 6 C LIG 1 -0.463 -0.686 1.041 0.00 0.00 +0.033 A ATOM 7 N LIG 1 -2.605 2.637 -0.562 0.00 0.00 -0.311 N ATOM 8 C LIG 1 -1.984 3.950 -0.618 0.00 0.00 +0.152 C ATOM 9 C LIG 1 -3.860 2.484 -1.126 0.00 0.00 +0.253 A ATOM 10 O LIG 1 -4.491 3.385 -1.677 0.00 0.00 -0.268 OA ATOM 11 C LIG 1 -1.770 -0.825 0.550 0.00 0.00 +0.035 A ATOM 12 C LIG 1 -4.485 1.148 -1.032 0.00 0.00 +0.093 A ENDROOT BRANCH 1 13 ATOM 13 N LIG 1 -4.478 -1.176 -0.287 0.00 0.00 -0.334 N ATOM 14 H LIG 1 -4.351 -1.461 0.687 0.00 0.00 +0.147 HD BRANCH 13 16 ATOM 15 C LIG 1 -5.933 -1.678 -2.242 0.00 0.00 +0.036 C ATOM 16 C LIG 1 -5.819 -1.633 -0.718 0.00 0.00 +0.135 C BRANCH 16 17 ATOM 17 C LIG 1 -6.955 -0.908 0.004 0.00 0.00 +0.149 A ATOM 18 N LIG 1 -7.806 -0.142 -0.711 0.00 0.00 -0.238 NA ATOM 19 C LIG 1 -8.756 0.514 -0.017 0.00 0.00 +0.114 A ATOM 20 C LIG 1 -8.893 0.431 1.347 0.00 0.00 +0.039 A ATOM 21 C LIG 1 -7.987 -0.379 1.986 0.00 0.00 +0.114 A ATOM 22 N LIG 1 -7.015 -1.058 1.348 0.00 0.00 -0.238 NA ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 1 13 BRANCH 6 23 ATOM 23 N LIG 1 0.196 -1.815 1.567 0.00 0.00 -0.298 N ATOM 24 H LIG 1 -0.299 -2.683 1.385 0.00 0.00 +0.154 HD BRANCH 23 25 ATOM 25 C LIG 1 1.585 -2.069 1.713 0.00 0.00 +0.147 A ATOM 26 C LIG 1 1.992 -3.192 2.418 0.00 0.00 +0.099 A ATOM 27 CL LIG 1 0.899 -4.337 3.089 0.00 0.00 -0.078 Cl ATOM 28 C LIG 1 3.347 -3.365 2.546 0.00 0.00 +0.137 A ATOM 29 N LIG 1 4.259 -2.518 2.029 0.00 0.00 -0.221 NA ATOM 30 C LIG 1 3.804 -1.448 1.357 0.00 0.00 +0.220 A ATOM 31 N LIG 1 2.491 -1.210 1.198 0.00 0.00 -0.198 NA BRANCH 30 32 ATOM 32 N LIG 1 4.723 -0.542 0.836 0.00 0.00 -0.295 N ATOM 33 C LIG 1 6.069 -1.114 0.636 0.00 0.00 +0.146 C ATOM 34 C LIG 1 6.995 -0.213 -0.110 0.00 0.00 +0.011 A ATOM 35 C LIG 1 6.565 1.006 -0.669 0.00 0.00 +0.069 A ATOM 36 N LIG 1 7.542 1.651 -1.311 0.00 0.00 -0.176 NA ATOM 37 N LIG 1 8.607 0.838 -1.150 0.00 0.00 -0.274 N ATOM 38 C LIG 1 9.879 1.218 -1.714 0.00 0.00 +0.172 C ATOM 39 C LIG 1 5.175 1.507 -0.531 0.00 0.00 +0.076 C ATOM 40 C LIG 1 8.328 -0.298 -0.440 0.00 0.00 +0.113 A ATOM 41 C LIG 1 4.212 0.335 -0.239 0.00 0.00 +0.114 C ENDBRANCH 30 32 ENDBRANCH 23 25 ENDBRANCH 6 23 TORSDOF 6