REMARK Name = BDB017910 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.407 -1.981 0.452 0.00 0.00 -0.013 A ATOM 2 C LIG 1 2.178 -2.300 1.054 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.152 -1.368 1.007 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.236 -1.532 1.434 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -0.907 -0.396 1.032 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -0.008 0.672 0.554 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -0.688 -2.533 1.955 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 1.271 -0.123 0.398 0.00 0.00 +0.054 A ATOM 9 C LIG 1 2.459 0.181 -0.229 0.00 0.00 +0.132 A ATOM 10 F LIG 1 2.618 1.338 -0.883 0.00 0.00 -0.205 F ATOM 11 C LIG 1 3.522 -0.729 -0.199 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 0.158 1.785 1.641 0.00 0.00 +0.007 A ATOM 13 C LIG 1 1.159 2.776 1.537 0.00 0.00 +0.010 A ATOM 14 C LIG 1 1.324 3.773 2.507 0.00 0.00 +0.020 A ATOM 15 C LIG 1 0.498 3.798 3.622 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 0.698 5.019 4.815 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -0.482 2.828 3.777 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -0.643 1.832 2.803 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 20 ATOM 19 C LIG 1 4.925 -3.422 -0.953 0.00 0.00 +0.046 C ATOM 20 C LIG 1 4.578 -2.962 0.468 0.00 0.00 +0.085 C ATOM 21 C LIG 1 5.804 -2.347 1.155 0.00 0.00 +0.046 C BRANCH 20 22 ATOM 22 O LIG 1 4.216 -4.127 1.215 0.00 0.00 -0.385 OA ATOM 23 H LIG 1 4.977 -4.733 1.215 0.00 0.00 +0.211 HD ENDBRANCH 20 22 ENDBRANCH 1 20 BRANCH 6 24 ATOM 24 O LIG 1 -0.506 1.031 -0.732 0.00 0.00 -0.346 OA BRANCH 24 25 ATOM 25 C LIG 1 -0.404 2.386 -1.148 0.00 0.00 +0.185 C BRANCH 25 26 ATOM 26 C LIG 1 -0.863 2.562 -2.585 0.00 0.00 +0.081 C ATOM 27 C LIG 1 -2.029 1.754 -3.122 0.00 0.00 +0.025 C ATOM 28 C LIG 1 -0.635 1.441 -3.586 0.00 0.00 +0.025 C BRANCH 26 29 ATOM 29 C LIG 1 -0.725 3.917 -3.063 0.00 0.00 +0.072 C ATOM 30 N LIG 1 -0.610 5.010 -3.435 0.00 0.00 -0.196 NA ENDBRANCH 26 29 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 6 24 BRANCH 5 31 ATOM 31 C LIG 1 -2.360 -0.314 0.983 0.00 0.00 +0.147 C BRANCH 31 32 ATOM 32 C LIG 1 -3.030 -0.844 -0.280 0.00 0.00 -0.025 A ATOM 33 C LIG 1 -4.349 -0.437 -0.612 0.00 0.00 -0.016 A ATOM 34 C LIG 1 -4.965 -0.951 -1.770 0.00 0.00 +0.026 A ATOM 35 C LIG 1 -4.300 -1.867 -2.580 0.00 0.00 +0.041 A ATOM 36 CL LIG 1 -5.069 -2.477 -3.992 0.00 0.00 -0.084 Cl ATOM 37 C LIG 1 -3.020 -2.292 -2.251 0.00 0.00 +0.020 A ATOM 38 C LIG 1 -2.396 -1.790 -1.107 0.00 0.00 +0.007 A BRANCH 33 39 ATOM 39 C LIG 1 -5.125 0.547 0.232 0.00 0.00 +0.191 C BRANCH 39 40 ATOM 40 O LIG 1 -5.274 0.059 1.558 0.00 0.00 -0.390 OA ATOM 41 H LIG 1 -5.443 -0.898 1.495 0.00 0.00 +0.210 HD ENDBRANCH 39 40 ENDBRANCH 33 39 ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 11