REMARK Name = BDB019841 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.252 -0.360 -1.683 0.00 0.00 -0.026 A ATOM 2 C LIG 1 -2.004 -1.544 -1.656 0.00 0.00 +0.015 A ATOM 3 C LIG 1 -1.602 -2.647 -0.880 0.00 0.00 +0.002 A ATOM 4 C LIG 1 -0.405 -2.556 -0.150 0.00 0.00 +0.023 A ATOM 5 C LIG 1 0.365 -1.389 -0.182 0.00 0.00 +0.038 A ATOM 6 C LIG 1 -0.068 -0.294 -0.936 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.404 -3.875 -0.830 0.00 0.00 +0.083 A ATOM 8 C LIG 1 -3.645 -3.974 -0.191 0.00 0.00 +0.083 A ATOM 9 C LIG 1 -4.308 -5.213 -0.231 0.00 0.00 +0.054 A ATOM 10 C LIG 1 -3.719 -6.287 -0.879 0.00 0.00 +0.142 A ATOM 11 F LIG 1 -4.338 -7.472 -0.921 0.00 0.00 -0.204 F ATOM 12 C LIG 1 -2.489 -6.109 -1.475 0.00 0.00 +0.149 A ATOM 13 N LIG 1 -1.823 -4.931 -1.464 0.00 0.00 -0.252 NA BRANCH 8 14 ATOM 14 C LIG 1 -4.262 -2.805 0.516 0.00 0.00 +0.419 C ATOM 15 F LIG 1 -5.376 -3.146 1.228 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -3.433 -2.207 1.412 0.00 0.00 -0.166 F ATOM 17 F LIG 1 -4.674 -1.829 -0.341 0.00 0.00 -0.166 F ENDBRANCH 8 14 ENDBRANCH 3 7 BRANCH 5 18 ATOM 18 C LIG 1 1.593 -1.310 0.653 0.00 0.00 +0.245 C ATOM 19 N LIG 1 2.602 -0.504 0.172 0.00 0.00 -0.304 N ATOM 20 H LIG 1 2.460 -0.005 -0.692 0.00 0.00 +0.150 HD ATOM 21 O LIG 1 1.659 -1.931 1.708 0.00 0.00 -0.270 OA BRANCH 19 22 ATOM 22 C LIG 1 3.642 -0.013 1.048 0.00 0.00 +0.107 C BRANCH 22 23 ATOM 23 C LIG 1 3.164 1.275 1.708 0.00 0.00 -0.025 A ATOM 24 C LIG 1 2.959 2.453 0.966 0.00 0.00 +0.027 A ATOM 25 C LIG 1 2.461 3.608 1.577 0.00 0.00 +0.060 A ATOM 26 CL LIG 1 2.232 5.006 0.586 0.00 0.00 -0.082 Cl ATOM 27 C LIG 1 2.155 3.600 2.941 0.00 0.00 +0.059 A ATOM 28 CL LIG 1 1.518 4.984 3.755 0.00 0.00 -0.082 Cl ATOM 29 C LIG 1 2.351 2.436 3.688 0.00 0.00 +0.022 A ATOM 30 C LIG 1 2.848 1.282 3.075 0.00 0.00 +0.007 A ENDBRANCH 22 23 BRANCH 22 31 ATOM 31 C LIG 1 4.955 0.212 0.332 0.00 0.00 +0.014 C ATOM 32 C LIG 1 5.481 -0.804 -0.657 0.00 0.00 +0.006 C ATOM 33 C LIG 1 5.095 0.569 -1.134 0.00 0.00 +0.006 C ENDBRANCH 22 31 ENDBRANCH 19 22 ENDBRANCH 5 18 BRANCH 1 34 ATOM 34 C LIG 1 -1.716 0.849 -2.469 0.00 0.00 +0.159 C BRANCH 34 40 ATOM 35 C LIG 1 -1.585 4.780 0.544 0.00 0.00 +0.152 C ATOM 36 N LIG 1 -2.068 3.694 -0.273 0.00 0.00 -0.320 N ATOM 37 C LIG 1 -1.288 2.956 -1.172 0.00 0.00 +0.204 A ATOM 38 N LIG 1 -0.070 3.148 -1.535 0.00 0.00 -0.268 NA ATOM 39 H LIG 1 0.283 3.986 -1.067 0.00 0.00 +0.190 HD ATOM 40 N LIG 1 -2.130 1.918 -1.585 0.00 0.00 -0.313 N ATOM 41 C LIG 1 -3.343 2.001 -0.915 0.00 0.00 +0.107 A ATOM 42 C LIG 1 -3.303 3.075 -0.116 0.00 0.00 +0.106 A ENDBRANCH 34 40 ENDBRANCH 1 34 TORSDOF 8