REMARK Name = BDB038211 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.018 2.012 0.227 0.00 0.00 -0.298 N ATOM 2 C LIG 1 2.701 0.847 -0.233 0.00 0.00 +0.116 C ATOM 3 C LIG 1 1.368 0.075 -0.046 0.00 0.00 +0.002 C ATOM 4 C LIG 1 0.517 -0.037 -1.316 0.00 0.00 +0.012 C ATOM 5 C LIG 1 -0.889 -0.544 -0.980 0.00 0.00 +0.032 C ATOM 6 C LIG 1 -0.936 -1.501 0.221 0.00 0.00 +0.119 C ATOM 7 C LIG 1 0.394 -2.233 0.382 0.00 0.00 +0.032 C ATOM 8 C LIG 1 1.565 -1.283 0.640 0.00 0.00 +0.012 C ATOM 9 C LIG 1 0.989 1.264 0.882 0.00 0.00 +0.116 C ENDROOT BRANCH 1 15 ATOM 10 C LIG 1 4.552 4.431 1.025 0.00 0.00 +0.147 A ATOM 11 C LIG 1 3.834 5.382 1.738 0.00 0.00 +0.099 A ATOM 12 CL LIG 1 4.535 6.817 2.373 0.00 0.00 -0.078 Cl ATOM 13 C LIG 1 2.495 5.122 1.918 0.00 0.00 +0.137 A ATOM 14 N LIG 1 1.876 4.022 1.447 0.00 0.00 -0.221 NA ATOM 15 C LIG 1 2.629 3.153 0.753 0.00 0.00 +0.220 A ATOM 16 N LIG 1 3.945 3.331 0.534 0.00 0.00 -0.198 NA BRANCH 10 17 ATOM 17 N LIG 1 5.950 4.601 0.870 0.00 0.00 -0.298 N ATOM 18 H LIG 1 6.182 5.575 0.708 0.00 0.00 +0.154 HD BRANCH 17 26 ATOM 19 C LIG 1 8.567 -0.873 -0.068 0.00 0.00 +0.186 A ATOM 20 C LIG 1 9.972 -0.374 -0.284 0.00 0.00 +0.294 A ATOM 21 O LIG 1 10.879 -1.208 -0.348 0.00 0.00 -0.264 OA ATOM 22 N LIG 1 10.179 1.007 -0.426 0.00 0.00 -0.303 N ATOM 23 C LIG 1 9.116 1.938 -0.177 0.00 0.00 +0.053 A ATOM 24 C LIG 1 7.837 1.445 0.116 0.00 0.00 +0.004 A ATOM 25 C LIG 1 6.777 2.317 0.436 0.00 0.00 +0.033 A ATOM 26 C LIG 1 6.946 3.701 0.452 0.00 0.00 +0.033 A ATOM 27 C LIG 1 8.220 4.189 0.149 0.00 0.00 +0.025 A ATOM 28 C LIG 1 9.281 3.326 -0.169 0.00 0.00 +0.028 A ATOM 29 C LIG 1 7.577 0.009 0.113 0.00 0.00 +0.061 A BRANCH 22 30 ATOM 30 C LIG 1 11.556 1.423 -0.761 0.00 0.00 +0.085 C ATOM 31 C LIG 1 12.299 2.093 0.397 0.00 0.00 +0.030 C ATOM 32 C LIG 1 11.674 2.176 -2.090 0.00 0.00 +0.030 C ENDBRANCH 22 30 BRANCH 19 33 ATOM 33 O LIG 1 8.423 -2.247 -0.058 0.00 0.00 -0.477 OA BRANCH 33 34 ATOM 34 C LIG 1 7.140 -2.797 -0.350 0.00 0.00 +0.324 C BRANCH 34 38 ATOM 35 C LIG 1 7.963 -6.253 0.993 0.00 0.00 +0.128 C ATOM 36 N LIG 1 7.662 -4.851 0.848 0.00 0.00 -0.316 N ATOM 37 H LIG 1 8.052 -4.211 1.534 0.00 0.00 +0.148 HD ATOM 38 C LIG 1 7.294 -4.313 -0.373 0.00 0.00 +0.250 C ATOM 39 O LIG 1 7.087 -4.982 -1.383 0.00 0.00 -0.272 OA ENDBRANCH 34 38 ENDBRANCH 33 34 ENDBRANCH 19 33 ENDBRANCH 17 26 ENDBRANCH 10 17 ENDBRANCH 1 15 BRANCH 6 40 ATOM 40 O LIG 1 -1.950 -2.496 0.054 0.00 0.00 -0.373 OA BRANCH 40 41 ATOM 41 C LIG 1 -3.298 -2.026 0.168 0.00 0.00 +0.122 C ATOM 42 C LIG 1 -3.655 -1.724 1.630 0.00 0.00 +0.050 C ATOM 43 C LIG 1 -5.088 -2.123 1.984 0.00 0.00 +0.107 C ATOM 44 N LIG 1 -5.959 -1.863 0.836 0.00 0.00 -0.330 N ATOM 45 C LIG 1 -5.671 -2.660 -0.368 0.00 0.00 +0.107 C ATOM 46 C LIG 1 -4.210 -3.105 -0.406 0.00 0.00 +0.050 C BRANCH 44 47 ATOM 47 C LIG 1 -7.182 -1.216 0.976 0.00 0.00 +0.030 A ATOM 48 C LIG 1 -8.257 -1.472 0.102 0.00 0.00 +0.037 A ATOM 49 C LIG 1 -9.436 -0.761 0.252 0.00 0.00 +0.051 A ATOM 50 C LIG 1 -10.665 -0.791 -0.538 0.00 0.00 +0.255 C ATOM 51 N LIG 1 -11.516 0.124 0.022 0.00 0.00 -0.222 N ATOM 52 C LIG 1 -10.916 0.788 1.060 0.00 0.00 +0.254 C ATOM 53 O LIG 1 -11.348 1.708 1.725 0.00 0.00 -0.270 OA ATOM 54 O LIG 1 -10.830 -1.495 -1.516 0.00 0.00 -0.270 OA ATOM 55 C LIG 1 -9.592 0.198 1.226 0.00 0.00 +0.050 A ATOM 56 C LIG 1 -8.581 0.497 2.107 0.00 0.00 +0.015 A ATOM 57 C LIG 1 -7.380 -0.215 1.967 0.00 0.00 +0.024 A BRANCH 51 58 ATOM 58 C LIG 1 -12.766 0.574 -0.569 0.00 0.00 +0.171 C ATOM 59 C LIG 1 -12.459 1.481 -1.766 0.00 0.00 +0.240 C ATOM 60 O LIG 1 -11.373 2.026 -1.954 0.00 0.00 -0.273 OA ATOM 61 N LIG 1 -13.509 1.705 -2.627 0.00 0.00 -0.255 N ATOM 62 H LIG 1 -13.310 2.301 -3.417 0.00 0.00 +0.158 HD ATOM 63 C LIG 1 -14.695 1.014 -2.695 0.00 0.00 +0.219 C ATOM 64 O LIG 1 -15.490 1.198 -3.612 0.00 0.00 -0.275 OA ATOM 65 C LIG 1 -14.986 0.066 -1.555 0.00 0.00 +0.098 C ATOM 66 C LIG 1 -13.706 -0.546 -1.001 0.00 0.00 +0.041 C ENDBRANCH 51 58 ENDBRANCH 44 47 ENDBRANCH 40 41 ENDBRANCH 6 40 TORSDOF 11