REMARK Name = BDB022323 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.164 3.814 -3.262 0.00 0.00 +0.152 C ATOM 2 N LIG 1 -1.086 2.969 -2.521 0.00 0.00 -0.311 N ATOM 3 C LIG 1 -0.612 2.143 -1.460 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -1.519 1.344 -0.738 0.00 0.00 +0.021 A ATOM 5 C LIG 1 -1.035 0.618 0.374 0.00 0.00 +0.035 A ATOM 6 C LIG 1 0.322 0.598 0.734 0.00 0.00 +0.033 A ATOM 7 C LIG 1 1.199 1.380 -0.011 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -2.959 1.301 -1.132 0.00 0.00 +0.042 A ATOM 9 C LIG 1 -3.346 2.151 -2.092 0.00 0.00 +0.093 A ATOM 10 C LIG 1 0.743 2.141 -1.092 0.00 0.00 +0.028 A ATOM 11 C LIG 1 -2.431 3.045 -2.830 0.00 0.00 +0.253 A ATOM 12 O LIG 1 -2.911 3.785 -3.688 0.00 0.00 -0.268 OA ENDROOT BRANCH 6 13 ATOM 13 N LIG 1 0.718 -0.129 1.873 0.00 0.00 -0.298 N ATOM 14 H LIG 1 -0.027 -0.702 2.257 0.00 0.00 +0.154 HD BRANCH 13 15 ATOM 15 C LIG 1 1.981 -0.691 2.198 0.00 0.00 +0.147 A ATOM 16 C LIG 1 2.175 -1.221 3.465 0.00 0.00 +0.099 A ATOM 17 CL LIG 1 0.942 -1.290 4.661 0.00 0.00 -0.078 Cl ATOM 18 C LIG 1 3.427 -1.717 3.724 0.00 0.00 +0.137 A ATOM 19 N LIG 1 4.432 -1.711 2.828 0.00 0.00 -0.221 NA ATOM 20 C LIG 1 4.184 -1.189 1.616 0.00 0.00 +0.220 A ATOM 21 N LIG 1 2.985 -0.677 1.293 0.00 0.00 -0.198 NA BRANCH 20 22 ATOM 22 N LIG 1 5.200 -1.214 0.649 0.00 0.00 -0.299 N ATOM 23 C LIG 1 4.967 -0.300 -0.473 0.00 0.00 +0.114 C ATOM 24 C LIG 1 5.978 -0.560 -1.576 0.00 0.00 +0.094 C ATOM 25 C LIG 1 7.378 -0.513 -1.012 0.00 0.00 +0.252 C ATOM 26 F LIG 1 8.269 -0.802 -1.996 0.00 0.00 -0.206 F ATOM 27 F LIG 1 7.663 0.752 -0.606 0.00 0.00 -0.206 F ATOM 28 C LIG 1 7.579 -1.470 0.139 0.00 0.00 +0.094 C ATOM 29 C LIG 1 6.549 -1.201 1.223 0.00 0.00 +0.114 C ENDBRANCH 20 22 ENDBRANCH 13 15 ENDBRANCH 6 13 BRANCH 8 30 ATOM 30 N LIG 1 -3.775 0.386 -0.478 0.00 0.00 -0.331 N ATOM 31 H LIG 1 -3.276 -0.444 -0.151 0.00 0.00 +0.147 HD BRANCH 30 32 ATOM 32 C LIG 1 -5.208 0.038 -0.620 0.00 0.00 +0.086 C ATOM 33 C LIG 1 -5.516 -0.450 -2.042 0.00 0.00 +0.039 C ATOM 34 C LIG 1 -6.080 1.234 -0.215 0.00 0.00 +0.039 C BRANCH 32 35 ATOM 35 C LIG 1 -5.515 -1.155 0.332 0.00 0.00 +0.151 A ATOM 36 N LIG 1 -6.803 -1.454 0.608 0.00 0.00 -0.238 NA ATOM 37 C LIG 1 -7.022 -2.517 1.403 0.00 0.00 +0.114 A ATOM 38 C LIG 1 -6.018 -3.298 1.922 0.00 0.00 +0.039 A ATOM 39 C LIG 1 -4.741 -2.930 1.576 0.00 0.00 +0.114 A ATOM 40 N LIG 1 -4.457 -1.877 0.787 0.00 0.00 -0.238 NA ENDBRANCH 32 35 ENDBRANCH 30 32 ENDBRANCH 8 30 TORSDOF 6