REMARK Name = BDB017942 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.237 0.884 -0.060 0.00 0.00 +0.194 C ATOM 2 N LIG 1 1.519 -0.405 -0.761 0.00 0.00 -0.254 N ATOM 3 C LIG 1 0.349 -1.040 -1.147 0.00 0.00 +0.250 C ATOM 4 O LIG 1 0.275 -2.019 -1.868 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 -0.771 -0.333 -0.543 0.00 0.00 +0.048 A ATOM 6 C LIG 1 -2.116 -0.666 -0.562 0.00 0.00 +0.020 A ATOM 7 C LIG 1 -3.021 0.142 0.152 0.00 0.00 -0.013 A ATOM 8 C LIG 1 -2.500 1.241 0.878 0.00 0.00 +0.045 A ATOM 9 C LIG 1 -1.133 1.541 0.870 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -0.693 2.593 1.571 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -0.262 0.756 0.147 0.00 0.00 +0.054 A ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 1.470 2.144 -0.931 0.00 0.00 +0.007 A ATOM 13 C LIG 1 1.552 3.429 -0.354 0.00 0.00 +0.010 A ATOM 14 C LIG 1 1.727 4.578 -1.134 0.00 0.00 +0.020 A ATOM 15 C LIG 1 1.789 4.472 -2.517 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 2.001 5.882 -3.477 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 1.647 3.231 -3.124 0.00 0.00 +0.020 A ATOM 18 C LIG 1 1.465 2.087 -2.338 0.00 0.00 +0.010 A ENDBRANCH 1 12 BRANCH 1 20 ATOM 19 C LIG 1 3.055 1.448 1.463 0.00 0.00 +0.197 C ATOM 20 O LIG 1 1.794 0.840 1.249 0.00 0.00 -0.351 OA ENDBRANCH 1 20 BRANCH 7 21 ATOM 21 C LIG 1 -4.515 -0.191 0.185 0.00 0.00 +0.091 C ATOM 22 C LIG 1 -5.396 1.057 0.018 0.00 0.00 +0.047 C BRANCH 21 23 ATOM 23 C LIG 1 -4.845 -0.883 1.524 0.00 0.00 +0.025 C ATOM 24 C LIG 1 -4.251 -2.292 1.822 0.00 0.00 +0.007 C ATOM 25 C LIG 1 -5.606 -2.907 1.438 0.00 0.00 +0.001 C ATOM 26 C LIG 1 -6.250 -1.535 1.692 0.00 0.00 +0.007 C ENDBRANCH 21 23 BRANCH 21 27 ATOM 27 O LIG 1 -4.838 -1.069 -0.896 0.00 0.00 -0.384 OA ATOM 28 H LIG 1 -4.707 -0.575 -1.723 0.00 0.00 +0.211 HD ENDBRANCH 21 27 ENDBRANCH 7 21 BRANCH 2 29 ATOM 29 C LIG 1 2.810 -1.110 -0.927 0.00 0.00 +0.120 C BRANCH 29 30 ATOM 30 C LIG 1 3.472 -1.515 0.393 0.00 0.00 -0.026 A ATOM 31 C LIG 1 4.818 -1.244 0.696 0.00 0.00 +0.007 A ATOM 32 C LIG 1 5.385 -1.676 1.901 0.00 0.00 +0.020 A ATOM 33 C LIG 1 4.617 -2.390 2.816 0.00 0.00 +0.041 A ATOM 34 CL LIG 1 5.317 -2.913 4.297 0.00 0.00 -0.084 Cl ATOM 35 C LIG 1 3.287 -2.683 2.535 0.00 0.00 +0.020 A ATOM 36 C LIG 1 2.723 -2.254 1.331 0.00 0.00 +0.007 A ENDBRANCH 29 30 BRANCH 29 37 ATOM 37 C LIG 1 3.717 -0.499 -1.995 0.00 0.00 +0.147 C BRANCH 37 38 ATOM 38 C LIG 1 3.244 -0.528 -3.430 0.00 0.00 +0.307 C ATOM 39 O LIG 1 3.843 0.104 -4.295 0.00 0.00 -0.251 OA BRANCH 38 40 ATOM 40 O LIG 1 2.173 -1.270 -3.755 0.00 0.00 -0.481 OA ATOM 41 H LIG 1 1.649 -1.747 -3.072 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 29 37 ENDBRANCH 2 29 TORSDOF 10