REMARK Name = BDB030823 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.040 -3.470 -2.914 0.00 0.00 +0.152 C ATOM 2 N LIG 1 -1.813 -2.550 -2.092 0.00 0.00 -0.308 N ATOM 3 C LIG 1 -1.174 -1.443 -1.468 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -1.929 -0.557 -0.685 0.00 0.00 +0.025 A ATOM 5 C LIG 1 -1.295 0.599 -0.173 0.00 0.00 +0.035 A ATOM 6 C LIG 1 0.076 0.852 -0.344 0.00 0.00 +0.033 A ATOM 7 C LIG 1 0.802 -0.056 -1.106 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -3.371 -0.829 -0.427 0.00 0.00 +0.085 A ATOM 9 N LIG 1 -3.993 -0.043 0.559 0.00 0.00 -0.332 N ATOM 10 H LIG 1 -3.327 0.192 1.290 0.00 0.00 +0.147 HD ATOM 11 C LIG 1 -5.307 -0.370 1.155 0.00 0.00 +0.146 C ATOM 12 C LIG 1 -6.464 -0.271 0.133 0.00 0.00 +0.300 C ATOM 13 C LIG 1 -6.161 -0.955 -1.192 0.00 0.00 +0.306 C ATOM 14 O LIG 1 -5.330 -2.111 -1.035 0.00 0.00 -0.479 OA ATOM 15 F LIG 1 -7.582 -0.836 0.678 0.00 0.00 -0.200 F ATOM 16 F LIG 1 -6.788 1.031 -0.109 0.00 0.00 -0.200 F ATOM 17 C LIG 1 -3.972 -1.817 -1.129 0.00 0.00 +0.207 A ATOM 18 C LIG 1 0.192 -1.188 -1.658 0.00 0.00 +0.028 A ATOM 19 C LIG 1 -3.186 -2.733 -2.024 0.00 0.00 +0.295 A ATOM 20 O LIG 1 -3.778 -3.615 -2.648 0.00 0.00 -0.264 OA ENDROOT BRANCH 11 21 ATOM 21 C LIG 1 -5.599 0.506 2.366 0.00 0.00 +0.015 C ATOM 22 C LIG 1 -5.003 1.881 2.562 0.00 0.00 +0.006 C ATOM 23 C LIG 1 -4.589 0.750 3.466 0.00 0.00 +0.006 C ENDBRANCH 11 21 BRANCH 6 24 ATOM 24 N LIG 1 0.617 2.043 0.178 0.00 0.00 -0.298 N ATOM 25 H LIG 1 -0.011 2.514 0.822 0.00 0.00 +0.154 HD BRANCH 24 26 ATOM 26 C LIG 1 1.962 2.406 0.459 0.00 0.00 +0.147 A ATOM 27 C LIG 1 2.224 3.685 0.935 0.00 0.00 +0.099 A ATOM 28 CL LIG 1 0.993 4.843 1.252 0.00 0.00 -0.078 Cl ATOM 29 C LIG 1 3.541 3.984 1.178 0.00 0.00 +0.137 A ATOM 30 N LIG 1 4.551 3.117 0.974 0.00 0.00 -0.221 NA ATOM 31 C LIG 1 4.233 1.907 0.496 0.00 0.00 +0.220 A ATOM 32 N LIG 1 2.970 1.538 0.230 0.00 0.00 -0.198 NA BRANCH 31 33 ATOM 33 N LIG 1 5.244 1.022 0.244 0.00 0.00 -0.288 N ATOM 34 C LIG 1 4.981 -0.392 -0.029 0.00 0.00 +0.107 C ATOM 35 C LIG 1 6.125 -1.129 0.687 0.00 0.00 +0.101 C ATOM 36 C LIG 1 7.256 -0.124 0.660 0.00 0.00 +0.266 C ATOM 37 F LIG 1 8.163 -0.377 1.625 0.00 0.00 -0.204 F ATOM 38 F LIG 1 7.901 -0.170 -0.530 0.00 0.00 -0.204 F ATOM 39 C LIG 1 6.558 1.220 0.855 0.00 0.00 +0.183 C BRANCH 34 40 ATOM 40 C LIG 1 4.971 -0.647 -1.546 0.00 0.00 +0.178 C BRANCH 40 41 ATOM 41 O LIG 1 4.698 -2.019 -1.820 0.00 0.00 -0.393 OA ATOM 42 H LIG 1 4.756 -2.127 -2.786 0.00 0.00 +0.209 HD ENDBRANCH 40 41 ENDBRANCH 34 40 ENDBRANCH 31 33 ENDBRANCH 24 26 ENDBRANCH 6 24 TORSDOF 6