REMARK Name = BDB037967 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.703 2.483 -1.899 0.00 0.00 -0.297 N ATOM 2 C LIG 1 2.292 2.854 -2.038 0.00 0.00 +0.139 C ATOM 3 C LIG 1 1.508 1.651 -1.460 0.00 0.00 +0.137 C ATOM 4 C LIG 1 2.544 0.947 -0.588 0.00 0.00 +0.052 C ATOM 5 C LIG 1 3.830 1.127 -1.388 0.00 0.00 +0.110 C ENDROOT BRANCH 1 11 ATOM 6 C LIG 1 6.624 2.622 -3.957 0.00 0.00 +0.147 A ATOM 7 C LIG 1 6.375 3.737 -4.744 0.00 0.00 +0.099 A ATOM 8 CL LIG 1 7.448 4.291 -5.968 0.00 0.00 -0.078 Cl ATOM 9 C LIG 1 5.189 4.389 -4.507 0.00 0.00 +0.137 A ATOM 10 N LIG 1 4.293 3.995 -3.582 0.00 0.00 -0.221 NA ATOM 11 C LIG 1 4.591 2.903 -2.861 0.00 0.00 +0.220 A ATOM 12 N LIG 1 5.740 2.224 -3.018 0.00 0.00 -0.198 NA BRANCH 6 13 ATOM 13 N LIG 1 7.844 1.914 -4.130 0.00 0.00 -0.298 N ATOM 14 H LIG 1 8.064 1.837 -5.118 0.00 0.00 +0.154 HD BRANCH 13 23 ATOM 15 C LIG 1 8.916 -1.419 0.935 0.00 0.00 +0.186 A ATOM 16 C LIG 1 9.812 -2.450 0.284 0.00 0.00 +0.293 A ATOM 17 O LIG 1 10.271 -3.367 0.966 0.00 0.00 -0.264 OA ATOM 18 N LIG 1 10.087 -2.310 -1.077 0.00 0.00 -0.308 N ATOM 19 C LIG 1 10.965 -3.289 -1.701 0.00 0.00 +0.152 C ATOM 20 C LIG 1 9.537 -1.254 -1.858 0.00 0.00 +0.052 A ATOM 21 C LIG 1 8.692 -0.325 -1.244 0.00 0.00 +0.004 A ATOM 22 C LIG 1 8.126 0.722 -1.991 0.00 0.00 +0.033 A ATOM 23 C LIG 1 8.372 0.858 -3.360 0.00 0.00 +0.033 A ATOM 24 C LIG 1 9.246 -0.057 -3.958 0.00 0.00 +0.025 A ATOM 25 C LIG 1 9.813 -1.105 -3.222 0.00 0.00 +0.028 A ATOM 26 C LIG 1 8.403 -0.430 0.184 0.00 0.00 +0.061 A BRANCH 15 27 ATOM 27 O LIG 1 8.701 -1.587 2.293 0.00 0.00 -0.479 OA BRANCH 27 28 ATOM 28 C LIG 1 7.971 -0.592 2.987 0.00 0.00 +0.303 C BRANCH 28 30 ATOM 29 C LIG 1 7.144 0.151 5.301 0.00 0.00 +0.089 C ATOM 30 C LIG 1 7.872 -0.885 4.483 0.00 0.00 +0.167 C ATOM 31 O LIG 1 8.331 -1.893 5.017 0.00 0.00 -0.294 OA ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 15 27 ENDBRANCH 13 23 ENDBRANCH 6 13 ENDBRANCH 1 11 BRANCH 3 32 ATOM 32 O LIG 1 1.105 0.726 -2.480 0.00 0.00 -0.373 OA BRANCH 32 33 ATOM 33 C LIG 1 -0.071 1.118 -3.197 0.00 0.00 +0.188 C BRANCH 33 34 ATOM 34 C LIG 1 -1.342 0.627 -2.500 0.00 0.00 +0.188 C BRANCH 34 35 ATOM 35 O LIG 1 -1.697 1.532 -1.446 0.00 0.00 -0.374 OA BRANCH 35 36 ATOM 36 C LIG 1 -2.874 1.124 -0.737 0.00 0.00 +0.121 C ATOM 37 C LIG 1 -2.564 -0.043 0.214 0.00 0.00 +0.050 C ATOM 38 C LIG 1 -3.291 0.087 1.549 0.00 0.00 +0.107 C ATOM 39 N LIG 1 -4.633 0.621 1.328 0.00 0.00 -0.330 N ATOM 40 C LIG 1 -4.707 1.972 0.751 0.00 0.00 +0.107 C ATOM 41 C LIG 1 -3.410 2.334 0.027 0.00 0.00 +0.050 C BRANCH 39 42 ATOM 42 C LIG 1 -5.787 -0.111 1.560 0.00 0.00 +0.030 A ATOM 43 C LIG 1 -7.021 0.532 1.774 0.00 0.00 +0.037 A ATOM 44 C LIG 1 -8.152 -0.235 1.991 0.00 0.00 +0.051 A ATOM 45 C LIG 1 -9.536 0.167 2.225 0.00 0.00 +0.255 C ATOM 46 N LIG 1 -10.256 -0.985 2.405 0.00 0.00 -0.222 N ATOM 47 C LIG 1 -9.472 -2.094 2.241 0.00 0.00 +0.254 C ATOM 48 O LIG 1 -9.788 -3.268 2.254 0.00 0.00 -0.270 OA ATOM 49 O LIG 1 -9.923 1.320 2.247 0.00 0.00 -0.270 OA ATOM 50 C LIG 1 -8.113 -1.612 2.005 0.00 0.00 +0.050 A ATOM 51 C LIG 1 -6.939 -2.297 1.797 0.00 0.00 +0.015 A ATOM 52 C LIG 1 -5.782 -1.532 1.577 0.00 0.00 +0.024 A BRANCH 46 53 ATOM 53 C LIG 1 -11.706 -0.997 2.513 0.00 0.00 +0.171 C ATOM 54 C LIG 1 -12.312 -1.325 1.144 0.00 0.00 +0.240 C ATOM 55 O LIG 1 -11.729 -1.147 0.076 0.00 0.00 -0.273 OA ATOM 56 N LIG 1 -13.612 -1.781 1.161 0.00 0.00 -0.255 N ATOM 57 H LIG 1 -14.021 -1.982 0.259 0.00 0.00 +0.158 HD ATOM 58 C LIG 1 -14.374 -2.113 2.254 0.00 0.00 +0.219 C ATOM 59 O LIG 1 -15.511 -2.555 2.120 0.00 0.00 -0.275 OA ATOM 60 C LIG 1 -13.767 -1.846 3.612 0.00 0.00 +0.098 C ATOM 61 C LIG 1 -12.249 -1.953 3.572 0.00 0.00 +0.041 C ENDBRANCH 46 53 ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 3 32 TORSDOF 13