REMARK Name = BDB007365 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.677 1.395 0.199 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -2.311 0.391 1.333 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -3.261 -0.796 1.345 0.00 0.00 -0.006 A ATOM 4 C LIG 1 -3.908 -0.860 2.580 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -4.836 -1.832 2.894 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -5.122 -2.780 1.909 0.00 0.00 +0.078 A ATOM 7 C LIG 1 -4.484 -2.726 0.659 0.00 0.00 +0.142 A ATOM 8 F LIG 1 -4.765 -3.639 -0.285 0.00 0.00 -0.204 F ATOM 9 CL LIG 1 -6.271 -4.020 2.247 0.00 0.00 -0.081 Cl ATOM 10 N LIG 1 -3.476 0.172 3.394 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -3.780 0.349 4.343 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -3.550 -1.732 0.363 0.00 0.00 +0.046 A ATOM 13 C LIG 1 -2.523 0.960 2.763 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -1.961 1.914 3.275 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -0.802 0.089 1.131 0.00 0.00 +0.069 C ATOM 16 C LIG 1 -0.523 0.609 -0.286 0.00 0.00 +0.150 C ATOM 17 N LIG 1 -1.395 1.802 -0.410 0.00 0.00 -0.301 NA ATOM 18 H LIG 1 -0.967 2.558 0.141 0.00 0.00 +0.123 HD ENDROOT BRANCH 15 19 ATOM 19 C LIG 1 -0.323 -1.302 1.508 0.00 0.00 -0.004 A ATOM 20 C LIG 1 -0.142 -2.347 0.589 0.00 0.00 +0.145 A ATOM 21 F LIG 1 -0.418 -2.152 -0.711 0.00 0.00 -0.204 F ATOM 22 C LIG 1 0.312 -3.601 1.001 0.00 0.00 +0.076 A ATOM 23 CL LIG 1 0.542 -4.868 -0.149 0.00 0.00 -0.081 Cl ATOM 24 C LIG 1 0.589 -3.841 2.348 0.00 0.00 +0.023 A ATOM 25 C LIG 1 0.414 -2.820 3.278 0.00 0.00 +0.002 A ATOM 26 C LIG 1 -0.038 -1.565 2.864 0.00 0.00 +0.007 A ENDBRANCH 15 19 BRANCH 16 27 ATOM 27 C LIG 1 0.950 1.020 -0.428 0.00 0.00 +0.231 C ATOM 28 N LIG 1 1.714 0.132 -1.158 0.00 0.00 -0.314 N ATOM 29 H LIG 1 1.227 -0.491 -1.790 0.00 0.00 +0.149 HD ATOM 30 O LIG 1 1.407 2.024 0.112 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 3.110 0.411 -1.432 0.00 0.00 +0.104 C BRANCH 31 32 ATOM 32 C LIG 1 3.857 -0.861 -1.832 0.00 0.00 +0.022 C BRANCH 32 33 ATOM 33 C LIG 1 5.350 -0.609 -2.060 0.00 0.00 -0.008 C ATOM 34 C LIG 1 6.076 -1.842 -2.616 0.00 0.00 +0.022 C ATOM 35 C LIG 1 7.533 -1.638 -2.199 0.00 0.00 +0.051 C ATOM 36 C LIG 1 7.381 -1.124 -0.770 0.00 0.00 +0.019 C ATOM 37 C LIG 1 6.125 -0.245 -0.780 0.00 0.00 +0.005 C BRANCH 35 38 ATOM 38 N LIG 1 8.183 -0.636 -3.038 0.00 0.00 -0.327 NA ATOM 39 H LIG 1 9.151 -0.514 -2.733 0.00 0.00 +0.118 HD ATOM 40 H LIG 1 8.222 -0.964 -4.000 0.00 0.00 +0.118 HD ENDBRANCH 35 38 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 16 27 BRANCH 1 41 ATOM 41 C LIG 1 -3.553 2.597 0.611 0.00 0.00 +0.026 C BRANCH 41 43 ATOM 42 C LIG 1 -5.259 2.536 -1.286 0.00 0.00 +0.010 C ATOM 43 C LIG 1 -4.248 3.410 -0.522 0.00 0.00 -0.036 C ATOM 44 C LIG 1 -5.021 4.570 0.142 0.00 0.00 +0.010 C ATOM 45 C LIG 1 -3.249 4.012 -1.521 0.00 0.00 +0.010 C ENDBRANCH 41 43 ENDBRANCH 1 41 TORSDOF 8