REMARK Name = BDB036057 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.620 -0.797 -2.059 0.00 0.00 +0.142 A ATOM 2 C LIG 1 -2.564 0.226 -1.819 0.00 0.00 +0.076 A ATOM 3 C LIG 1 -2.156 1.560 -1.839 0.00 0.00 +0.028 A ATOM 4 C LIG 1 -0.817 1.878 -2.074 0.00 0.00 +0.015 A ATOM 5 C LIG 1 0.126 0.865 -2.271 0.00 0.00 +0.040 A ATOM 6 C LIG 1 -0.277 -0.477 -2.279 0.00 0.00 +0.060 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -3.890 -0.184 -1.567 0.00 0.00 -0.281 N ATOM 8 H LIG 1 -4.013 -1.192 -1.607 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -4.994 0.601 -1.294 0.00 0.00 +0.235 C ATOM 10 O LIG 1 -5.026 1.829 -1.276 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -6.252 -0.240 -0.973 0.00 0.00 +0.149 C ATOM 12 C LIG 1 -6.106 -0.915 0.412 0.00 0.00 +0.061 C ATOM 13 C LIG 1 -7.452 -0.609 1.120 0.00 0.00 +0.037 C ATOM 14 C LIG 1 -7.404 -0.624 2.627 0.00 0.00 -0.017 A ATOM 15 C LIG 1 -8.524 -1.305 3.112 0.00 0.00 +0.032 A ATOM 16 C LIG 1 -8.757 -1.419 4.471 0.00 0.00 +0.043 A ATOM 17 C LIG 1 -7.819 -0.872 5.348 0.00 0.00 +0.043 A ATOM 18 C LIG 1 -6.689 -0.195 4.869 0.00 0.00 +0.020 A ATOM 19 CL LIG 1 -8.062 -1.011 7.048 0.00 0.00 -0.083 Cl ATOM 20 N LIG 1 -9.415 -1.709 2.092 0.00 0.00 -0.343 N ATOM 21 H LIG 1 -9.838 -2.614 2.284 0.00 0.00 +0.146 HD ATOM 22 C LIG 1 -6.480 -0.058 3.494 0.00 0.00 +0.007 A ATOM 23 C LIG 1 -8.581 -1.655 0.873 0.00 0.00 +0.115 C ATOM 24 C LIG 1 -7.762 0.799 0.541 0.00 0.00 +0.068 C ATOM 25 N LIG 1 -7.449 0.638 -0.888 0.00 0.00 -0.301 NA ATOM 26 H LIG 1 -7.194 1.554 -1.280 0.00 0.00 +0.123 HD BRANCH 12 27 ATOM 27 C LIG 1 -5.577 -2.340 0.443 0.00 0.00 -0.005 A ATOM 28 C LIG 1 -5.938 -3.321 -0.492 0.00 0.00 +0.145 A ATOM 29 F LIG 1 -6.832 -3.024 -1.446 0.00 0.00 -0.204 F ATOM 30 C LIG 1 -5.407 -4.612 -0.435 0.00 0.00 +0.076 A ATOM 31 CL LIG 1 -5.857 -5.797 -1.601 0.00 0.00 -0.081 Cl ATOM 32 C LIG 1 -4.508 -4.954 0.572 0.00 0.00 +0.023 A ATOM 33 C LIG 1 -4.145 -4.001 1.521 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -4.675 -2.709 1.458 0.00 0.00 +0.007 A ENDBRANCH 12 27 BRANCH 24 35 ATOM 35 C LIG 1 -9.181 1.349 0.801 0.00 0.00 +0.025 C BRANCH 35 36 ATOM 36 C LIG 1 -9.525 2.785 0.296 0.00 0.00 -0.036 C ATOM 37 C LIG 1 -10.810 3.241 1.024 0.00 0.00 +0.010 C ATOM 38 C LIG 1 -8.407 3.791 0.620 0.00 0.00 +0.010 C ATOM 39 C LIG 1 -9.819 2.813 -1.214 0.00 0.00 +0.010 C ENDBRANCH 35 36 ENDBRANCH 24 35 ENDBRANCH 9 11 ENDBRANCH 2 7 BRANCH 5 40 ATOM 40 C LIG 1 1.544 1.260 -2.471 0.00 0.00 +0.245 C ATOM 41 N LIG 1 2.494 0.429 -1.907 0.00 0.00 -0.306 N ATOM 42 H LIG 1 2.157 -0.305 -1.296 0.00 0.00 +0.150 HD ATOM 43 O LIG 1 1.814 2.296 -3.066 0.00 0.00 -0.270 OA BRANCH 41 44 ATOM 44 C LIG 1 3.874 0.770 -1.902 0.00 0.00 +0.039 C ATOM 45 C LIG 1 4.803 1.093 -3.097 0.00 0.00 +0.045 C ATOM 46 C LIG 1 5.726 1.211 -1.848 0.00 0.00 +0.038 C ATOM 47 C LIG 1 4.540 1.962 -1.172 0.00 0.00 +0.045 C ATOM 48 C LIG 1 5.037 -0.093 -1.350 0.00 0.00 +0.045 C BRANCH 46 49 ATOM 49 C LIG 1 7.090 1.545 -1.797 0.00 0.00 -0.090 C ATOM 50 C LIG 1 8.249 1.856 -1.745 0.00 0.00 -0.065 C BRANCH 50 51 ATOM 51 C LIG 1 9.622 2.243 -1.674 0.00 0.00 +0.030 A ATOM 52 C LIG 1 10.559 1.458 -1.027 0.00 0.00 -0.003 A ATOM 53 C LIG 1 10.398 0.163 -0.306 0.00 0.00 +0.146 C ATOM 54 N LIG 1 11.766 -0.170 0.074 0.00 0.00 -0.282 N ATOM 55 C LIG 1 12.646 0.863 -0.215 0.00 0.00 +0.248 C ATOM 56 O LIG 1 13.820 0.963 0.087 0.00 0.00 -0.270 OA ATOM 57 C LIG 1 11.889 1.871 -0.964 0.00 0.00 +0.043 A ATOM 58 C LIG 1 12.338 3.053 -1.524 0.00 0.00 +0.013 A ATOM 59 C LIG 1 11.398 3.848 -2.181 0.00 0.00 +0.002 A ATOM 60 C LIG 1 10.050 3.445 -2.255 0.00 0.00 +0.017 A BRANCH 54 61 ATOM 61 C LIG 1 12.049 -1.268 0.991 0.00 0.00 +0.163 C ATOM 62 C LIG 1 11.955 -0.817 2.458 0.00 0.00 +0.240 C ATOM 63 O LIG 1 11.200 0.073 2.847 0.00 0.00 -0.273 OA ATOM 64 N LIG 1 12.677 -1.560 3.363 0.00 0.00 -0.255 N ATOM 65 H LIG 1 12.572 -1.294 4.333 0.00 0.00 +0.158 HD ATOM 66 C LIG 1 13.393 -2.707 3.126 0.00 0.00 +0.219 C ATOM 67 O LIG 1 13.832 -3.380 4.055 0.00 0.00 -0.275 OA ATOM 68 C LIG 1 13.530 -3.140 1.684 0.00 0.00 +0.098 C ATOM 69 C LIG 1 13.389 -1.958 0.737 0.00 0.00 +0.041 C ENDBRANCH 54 61 ENDBRANCH 50 51 ENDBRANCH 46 49 ENDBRANCH 41 44 ENDBRANCH 5 40 BRANCH 1 71 ATOM 70 C LIG 1 -1.335 -3.088 -2.650 0.00 0.00 +0.277 C ATOM 71 O LIG 1 -2.121 -2.080 -2.025 0.00 0.00 -0.493 OA ENDBRANCH 1 71 TORSDOF 11