REMARK Name = BDB023782 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.599 1.291 1.129 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -1.233 1.151 -0.076 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -2.078 0.060 0.013 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -2.875 -0.300 -1.144 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -2.696 0.597 -2.182 0.00 0.00 -0.296 N ATOM 6 C LIG 1 -3.329 0.492 -3.468 0.00 0.00 +0.127 C ATOM 7 C LIG 1 -3.129 1.873 -4.071 0.00 0.00 +0.029 C ATOM 8 C LIG 1 -1.806 2.352 -3.475 0.00 0.00 +0.076 C ATOM 9 C LIG 1 -1.781 1.653 -2.148 0.00 0.00 +0.115 A ATOM 10 O LIG 1 -3.605 -1.284 -1.193 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 -1.936 -0.493 1.312 0.00 0.00 +0.017 A ATOM 12 N LIG 1 -1.018 1.963 -1.145 0.00 0.00 -0.216 NA ATOM 13 C LIG 1 -1.012 0.293 1.981 0.00 0.00 +0.097 A ENDROOT BRANCH 11 14 ATOM 14 C LIG 1 -2.601 -1.628 1.917 0.00 0.00 +0.022 A ATOM 15 C LIG 1 -1.881 -2.748 2.340 0.00 0.00 +0.153 A ATOM 16 F LIG 1 -0.545 -2.779 2.199 0.00 0.00 -0.203 F ATOM 17 C LIG 1 -2.541 -3.841 2.900 0.00 0.00 +0.119 A ATOM 18 CL LIG 1 -1.634 -5.218 3.421 0.00 0.00 -0.077 Cl ATOM 19 C LIG 1 -3.936 -3.827 3.050 0.00 0.00 +0.150 A ATOM 20 C LIG 1 -4.674 -2.708 2.637 0.00 0.00 +0.080 A ATOM 21 C LIG 1 -3.995 -1.614 2.071 0.00 0.00 +0.028 A BRANCH 20 22 ATOM 22 C LIG 1 -6.155 -2.578 2.774 0.00 0.00 +0.245 C ATOM 23 O LIG 1 -6.717 -1.497 2.644 0.00 0.00 -0.270 OA ATOM 24 N LIG 1 -6.871 -3.705 3.056 0.00 0.00 -0.325 N ATOM 25 H LIG 1 -7.857 -3.606 3.251 0.00 0.00 +0.145 HD ATOM 26 H LIG 1 -6.400 -4.567 3.311 0.00 0.00 +0.145 HD ENDBRANCH 20 22 BRANCH 19 27 ATOM 27 O LIG 1 -4.566 -4.913 3.618 0.00 0.00 -0.504 OA ATOM 28 H LIG 1 -3.875 -5.565 3.849 0.00 0.00 +0.292 HD ENDBRANCH 19 27 ENDBRANCH 11 14 BRANCH 1 29 ATOM 29 C LIG 1 0.332 2.356 1.464 0.00 0.00 +0.219 C BRANCH 29 32 ATOM 30 N LIG 1 1.986 1.614 -0.173 0.00 0.00 -0.283 N ATOM 31 H LIG 1 1.169 1.600 -0.787 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 1.772 2.012 1.136 0.00 0.00 +0.237 C ATOM 33 O LIG 1 2.647 2.154 1.989 0.00 0.00 -0.274 OA BRANCH 30 40 ATOM 34 C LIG 1 5.600 0.748 -0.730 0.00 0.00 +0.126 A ATOM 35 N LIG 1 5.574 0.377 -2.026 0.00 0.00 -0.203 NA ATOM 36 C LIG 1 4.396 0.418 -2.682 0.00 0.00 +0.235 A ATOM 37 F LIG 1 4.421 0.047 -3.973 0.00 0.00 -0.182 F ATOM 38 C LIG 1 3.198 0.818 -2.115 0.00 0.00 +0.116 A ATOM 39 CL LIG 1 1.756 0.828 -3.060 0.00 0.00 -0.077 Cl ATOM 40 C LIG 1 3.206 1.201 -0.774 0.00 0.00 +0.060 A ATOM 41 C LIG 1 4.423 1.147 -0.084 0.00 0.00 +0.068 A BRANCH 34 43 ATOM 42 C LIG 1 7.945 0.209 -0.830 0.00 0.00 +0.130 C ATOM 43 N LIG 1 6.818 0.685 -0.028 0.00 0.00 -0.321 N ATOM 44 C LIG 1 7.115 1.830 0.833 0.00 0.00 +0.130 C ENDBRANCH 34 43 ENDBRANCH 30 40 ENDBRANCH 29 32 ENDBRANCH 1 29 TORSDOF 7