REMARK Name = BDB022320 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.462 -0.837 -0.922 0.00 0.00 +0.134 A ATOM 2 C LIG 1 -3.044 -0.404 -1.018 0.00 0.00 +0.040 A ATOM 3 C LIG 1 -2.192 -1.208 -1.771 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -0.857 -0.812 -1.914 0.00 0.00 +0.028 A ATOM 5 C LIG 1 -0.385 0.350 -1.292 0.00 0.00 +0.025 A ATOM 6 C LIG 1 -1.216 1.131 -0.487 0.00 0.00 +0.033 A ATOM 7 N LIG 1 -2.702 -2.392 -2.355 0.00 0.00 -0.295 N ATOM 8 C LIG 1 -1.830 -3.264 -3.124 0.00 0.00 +0.154 C ATOM 9 C LIG 1 -4.032 -2.767 -2.169 0.00 0.00 +0.350 A ATOM 10 O LIG 1 -4.466 -3.817 -2.641 0.00 0.00 -0.244 OA ATOM 11 C LIG 1 -2.561 0.751 -0.379 0.00 0.00 +0.036 A ATOM 12 N LIG 1 -4.866 -1.945 -1.460 0.00 0.00 -0.178 NA ENDROOT BRANCH 1 13 ATOM 13 N LIG 1 -5.372 -0.051 -0.252 0.00 0.00 -0.319 N ATOM 14 H LIG 1 -5.167 0.915 -0.023 0.00 0.00 +0.148 HD BRANCH 13 16 ATOM 15 C LIG 1 -7.471 0.042 -1.524 0.00 0.00 +0.036 C ATOM 16 C LIG 1 -6.812 -0.321 -0.194 0.00 0.00 +0.136 C BRANCH 16 17 ATOM 17 C LIG 1 -7.451 0.518 0.917 0.00 0.00 +0.149 A ATOM 18 N LIG 1 -8.549 0.031 1.531 0.00 0.00 -0.238 NA ATOM 19 C LIG 1 -9.097 0.803 2.487 0.00 0.00 +0.114 A ATOM 20 C LIG 1 -8.603 2.035 2.845 0.00 0.00 +0.039 A ATOM 21 C LIG 1 -7.489 2.451 2.158 0.00 0.00 +0.114 A ATOM 22 N LIG 1 -6.892 1.725 1.194 0.00 0.00 -0.238 NA ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 1 13 BRANCH 6 23 ATOM 23 N LIG 1 -0.789 2.320 0.136 0.00 0.00 -0.298 N ATOM 24 H LIG 1 -1.480 2.713 0.767 0.00 0.00 +0.154 HD BRANCH 23 25 ATOM 25 C LIG 1 0.513 2.719 0.543 0.00 0.00 +0.147 A ATOM 26 C LIG 1 0.704 4.018 0.993 0.00 0.00 +0.099 A ATOM 27 CL LIG 1 -0.569 5.165 1.139 0.00 0.00 -0.078 Cl ATOM 28 C LIG 1 1.987 4.352 1.343 0.00 0.00 +0.137 A ATOM 29 N LIG 1 3.025 3.498 1.270 0.00 0.00 -0.221 NA ATOM 30 C LIG 1 2.778 2.253 0.830 0.00 0.00 +0.220 A ATOM 31 N LIG 1 1.549 1.856 0.458 0.00 0.00 -0.198 NA BRANCH 30 32 ATOM 32 N LIG 1 3.837 1.365 0.730 0.00 0.00 -0.300 N ATOM 33 C LIG 1 3.538 -0.035 0.474 0.00 0.00 +0.108 C ATOM 34 C LIG 1 4.749 -0.682 -0.202 0.00 0.00 +0.032 C ATOM 35 C LIG 1 6.087 -0.362 0.492 0.00 0.00 +0.078 C ATOM 36 C LIG 1 5.872 0.443 1.781 0.00 0.00 +0.032 C ATOM 37 C LIG 1 5.014 1.682 1.535 0.00 0.00 +0.108 C BRANCH 35 38 ATOM 38 C LIG 1 6.858 -1.653 0.784 0.00 0.00 +0.218 C ATOM 39 N LIG 1 7.396 -2.352 -0.296 0.00 0.00 -0.307 N ATOM 40 C LIG 1 7.647 -1.757 -1.600 0.00 0.00 +0.131 C ATOM 41 C LIG 1 8.175 -3.543 0.007 0.00 0.00 +0.131 C ATOM 42 O LIG 1 6.963 -2.071 1.940 0.00 0.00 -0.275 OA ENDBRANCH 35 38 ENDBRANCH 30 32 ENDBRANCH 23 25 ENDBRANCH 6 23 TORSDOF 7