REMARK Name = BDB017936 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.585 0.354 -0.748 0.00 0.00 +0.194 C ATOM 2 N LIG 1 -1.675 -0.806 0.174 0.00 0.00 -0.254 N ATOM 3 C LIG 1 -0.423 -1.332 0.460 0.00 0.00 +0.250 C ATOM 4 O LIG 1 -0.151 -2.355 1.059 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 0.578 -0.446 -0.122 0.00 0.00 +0.048 A ATOM 6 C LIG 1 1.961 -0.524 -0.008 0.00 0.00 +0.020 A ATOM 7 C LIG 1 2.747 0.476 -0.601 0.00 0.00 -0.010 A ATOM 8 C LIG 1 2.065 1.510 -1.300 0.00 0.00 +0.045 A ATOM 9 C LIG 1 0.671 1.547 -1.396 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.089 2.555 -2.056 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -0.084 0.551 -0.818 0.00 0.00 +0.054 A ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 -2.283 1.589 -0.151 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.926 2.059 1.133 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -2.552 3.174 1.698 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.548 3.839 0.992 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -4.328 5.202 1.690 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -3.918 3.402 -0.276 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -3.290 2.288 -0.842 0.00 0.00 +0.010 A ENDBRANCH 1 12 BRANCH 1 20 ATOM 19 C LIG 1 -1.713 0.436 -3.189 0.00 0.00 +0.197 C ATOM 20 O LIG 1 -2.174 -0.115 -1.966 0.00 0.00 -0.351 OA ENDBRANCH 1 20 BRANCH 7 21 ATOM 21 C LIG 1 4.285 0.503 -0.542 0.00 0.00 +0.122 C ATOM 22 C LIG 1 4.743 1.779 0.193 0.00 0.00 +0.050 C BRANCH 21 23 ATOM 23 C LIG 1 5.008 -0.779 0.023 0.00 0.00 +0.148 C ATOM 24 C LIG 1 6.490 -0.861 -0.393 0.00 0.00 +0.072 C ATOM 25 C LIG 1 7.202 -1.886 0.473 0.00 0.00 +0.163 C ATOM 26 O LIG 1 7.235 -1.504 1.847 0.00 0.00 -0.380 OA ATOM 27 C LIG 1 6.144 -0.700 2.284 0.00 0.00 +0.163 C ATOM 28 C LIG 1 4.853 -0.998 1.540 0.00 0.00 +0.072 C ATOM 29 F LIG 1 4.414 -1.864 -0.596 0.00 0.00 -0.238 F ENDBRANCH 21 23 BRANCH 21 30 ATOM 30 O LIG 1 4.701 0.657 -1.917 0.00 0.00 -0.381 OA ATOM 31 H LIG 1 4.411 -0.152 -2.378 0.00 0.00 +0.211 HD ENDBRANCH 21 30 ENDBRANCH 7 21 BRANCH 2 32 ATOM 32 C LIG 1 -2.870 -1.655 0.376 0.00 0.00 +0.120 C BRANCH 32 33 ATOM 33 C LIG 1 -4.142 -0.854 0.634 0.00 0.00 -0.026 A ATOM 34 C LIG 1 -5.089 -0.573 -0.364 0.00 0.00 +0.007 A ATOM 35 C LIG 1 -6.230 0.183 -0.074 0.00 0.00 +0.020 A ATOM 36 C LIG 1 -6.432 0.671 1.213 0.00 0.00 +0.041 A ATOM 37 CL LIG 1 -7.823 1.623 1.558 0.00 0.00 -0.084 Cl ATOM 38 C LIG 1 -5.511 0.401 2.219 0.00 0.00 +0.020 A ATOM 39 C LIG 1 -4.375 -0.359 1.931 0.00 0.00 +0.007 A ENDBRANCH 32 33 BRANCH 32 40 ATOM 40 C LIG 1 -2.970 -2.750 -0.708 0.00 0.00 +0.147 C BRANCH 40 41 ATOM 41 C LIG 1 -3.900 -3.869 -0.306 0.00 0.00 +0.307 C ATOM 42 O LIG 1 -4.467 -3.982 0.767 0.00 0.00 -0.251 OA BRANCH 41 43 ATOM 43 O LIG 1 -4.043 -4.790 -1.291 0.00 0.00 -0.481 OA ATOM 44 H LIG 1 -3.510 -4.607 -2.088 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 32 40 ENDBRANCH 2 32 TORSDOF 10