REMARK Name = BDB036053 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.509 -0.970 -1.288 0.00 0.00 +0.142 A ATOM 2 C LIG 1 -1.368 0.075 -0.878 0.00 0.00 +0.076 A ATOM 3 C LIG 1 -0.875 1.106 -0.079 0.00 0.00 +0.028 A ATOM 4 C LIG 1 0.460 1.098 0.330 0.00 0.00 +0.015 A ATOM 5 C LIG 1 1.306 0.050 -0.049 0.00 0.00 +0.040 A ATOM 6 C LIG 1 0.824 -0.975 -0.873 0.00 0.00 +0.060 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -2.710 -0.012 -1.302 0.00 0.00 -0.281 N ATOM 8 H LIG 1 -2.884 -0.823 -1.889 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -3.781 0.773 -0.923 0.00 0.00 +0.235 C ATOM 10 O LIG 1 -3.730 1.787 -0.229 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -5.133 0.244 -1.465 0.00 0.00 +0.149 C ATOM 12 C LIG 1 -5.422 -1.184 -0.946 0.00 0.00 +0.061 C ATOM 13 C LIG 1 -6.879 -1.093 -0.412 0.00 0.00 +0.037 C ATOM 14 C LIG 1 -7.195 -2.191 0.568 0.00 0.00 -0.017 A ATOM 15 C LIG 1 -8.017 -3.132 -0.061 0.00 0.00 +0.032 A ATOM 16 C LIG 1 -8.387 -4.299 0.581 0.00 0.00 +0.043 A ATOM 17 C LIG 1 -7.957 -4.489 1.894 0.00 0.00 +0.043 A ATOM 18 C LIG 1 -7.155 -3.536 2.541 0.00 0.00 +0.020 A ATOM 19 CL LIG 1 -8.409 -5.921 2.737 0.00 0.00 -0.083 Cl ATOM 20 N LIG 1 -8.297 -2.813 -1.415 0.00 0.00 -0.343 N ATOM 21 H LIG 1 -9.256 -3.053 -1.660 0.00 0.00 +0.146 HD ATOM 22 C LIG 1 -6.761 -2.374 1.873 0.00 0.00 +0.007 A ATOM 23 C LIG 1 -7.981 -1.371 -1.475 0.00 0.00 +0.115 C ATOM 24 C LIG 1 -6.873 0.351 0.143 0.00 0.00 +0.068 C ATOM 25 N LIG 1 -6.250 1.099 -0.961 0.00 0.00 -0.301 NA ATOM 26 H LIG 1 -5.826 1.960 -0.594 0.00 0.00 +0.123 HD BRANCH 12 27 ATOM 27 C LIG 1 -5.054 -2.323 -1.881 0.00 0.00 -0.005 A ATOM 28 C LIG 1 -4.471 -3.485 -1.344 0.00 0.00 +0.145 A ATOM 29 F LIG 1 -4.241 -3.548 -0.022 0.00 0.00 -0.204 F ATOM 30 C LIG 1 -4.095 -4.554 -2.156 0.00 0.00 +0.076 A ATOM 31 CL LIG 1 -3.355 -5.954 -1.478 0.00 0.00 -0.081 Cl ATOM 32 C LIG 1 -4.297 -4.488 -3.531 0.00 0.00 +0.023 A ATOM 33 C LIG 1 -4.877 -3.348 -4.085 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -5.254 -2.276 -3.269 0.00 0.00 +0.007 A ENDBRANCH 12 27 BRANCH 24 35 ATOM 35 C LIG 1 -8.238 0.924 0.574 0.00 0.00 +0.025 C BRANCH 35 36 ATOM 36 C LIG 1 -8.264 2.278 1.349 0.00 0.00 -0.036 C ATOM 37 C LIG 1 -7.274 2.290 2.526 0.00 0.00 +0.010 C ATOM 38 C LIG 1 -7.975 3.478 0.430 0.00 0.00 +0.010 C ATOM 39 C LIG 1 -9.689 2.458 1.919 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 2.730 -0.000 0.384 0.00 0.00 +0.244 C ATOM 41 N LIG 1 3.028 0.644 1.569 0.00 0.00 -0.311 N ATOM 42 H LIG 1 2.263 0.822 2.206 0.00 0.00 +0.149 HD ATOM 43 O LIG 1 3.553 -0.616 -0.282 0.00 0.00 -0.270 OA BRANCH 41 44 ATOM 44 C LIG 1 4.362 0.569 2.130 0.00 0.00 +0.105 C BRANCH 44 45 ATOM 45 C LIG 1 4.630 1.695 3.127 0.00 0.00 +0.031 C BRANCH 45 46 ATOM 46 C LIG 1 4.574 3.096 2.513 0.00 0.00 +0.090 C BRANCH 46 47 ATOM 47 C LIG 1 5.631 3.312 1.517 0.00 0.00 -0.097 C ATOM 48 C LIG 1 6.488 3.481 0.693 0.00 0.00 -0.066 C BRANCH 48 49 ATOM 49 C LIG 1 7.518 3.663 -0.281 0.00 0.00 +0.030 A ATOM 50 C LIG 1 8.620 2.829 -0.320 0.00 0.00 -0.003 A ATOM 51 C LIG 1 8.956 1.642 0.517 0.00 0.00 +0.146 C ATOM 52 N LIG 1 10.293 1.294 0.056 0.00 0.00 -0.282 N ATOM 53 C LIG 1 10.667 2.031 -1.057 0.00 0.00 +0.248 C ATOM 54 O LIG 1 11.652 1.899 -1.756 0.00 0.00 -0.270 OA ATOM 55 C LIG 1 9.622 3.040 -1.266 0.00 0.00 +0.043 A ATOM 56 C LIG 1 9.570 4.055 -2.203 0.00 0.00 +0.013 A ATOM 57 C LIG 1 8.457 4.896 -2.173 0.00 0.00 +0.002 A ATOM 58 C LIG 1 7.440 4.704 -1.217 0.00 0.00 +0.017 A BRANCH 52 59 ATOM 59 C LIG 1 10.957 0.073 0.495 0.00 0.00 +0.163 C ATOM 60 C LIG 1 10.671 -1.094 -0.463 0.00 0.00 +0.240 C ATOM 61 O LIG 1 9.626 -1.208 -1.100 0.00 0.00 -0.273 OA ATOM 62 N LIG 1 11.614 -2.096 -0.491 0.00 0.00 -0.255 N ATOM 63 H LIG 1 11.415 -2.871 -1.108 0.00 0.00 +0.158 HD ATOM 64 C LIG 1 12.768 -2.193 0.246 0.00 0.00 +0.219 C ATOM 65 O LIG 1 13.485 -3.187 0.173 0.00 0.00 -0.275 OA ATOM 66 C LIG 1 13.057 -1.063 1.205 0.00 0.00 +0.098 C ATOM 67 C LIG 1 12.459 0.245 0.710 0.00 0.00 +0.041 C ENDBRANCH 52 59 ENDBRANCH 48 49 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 41 44 ENDBRANCH 5 40 BRANCH 1 69 ATOM 68 C LIG 1 -0.291 -3.055 -2.435 0.00 0.00 +0.277 C ATOM 69 O LIG 1 -1.093 -1.929 -2.084 0.00 0.00 -0.493 OA ENDBRANCH 1 69 TORSDOF 13