REMARK Name = BDB037959 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.335 2.501 -1.359 0.00 0.00 -0.295 N ATOM 2 C LIG 1 -2.620 2.526 0.044 0.00 0.00 +0.141 C ATOM 3 C LIG 1 -1.346 3.381 0.201 0.00 0.00 +0.153 C ATOM 4 C LIG 1 -0.942 2.759 -1.153 0.00 0.00 +0.141 C ENDROOT BRANCH 1 10 ATOM 5 C LIG 1 -4.625 0.196 -2.884 0.00 0.00 +0.147 A ATOM 6 C LIG 1 -3.945 -0.165 -4.041 0.00 0.00 +0.099 A ATOM 7 CL LIG 1 -4.575 -1.273 -5.197 0.00 0.00 -0.078 Cl ATOM 8 C LIG 1 -2.706 0.402 -4.223 0.00 0.00 +0.137 A ATOM 9 N LIG 1 -2.148 1.268 -3.357 0.00 0.00 -0.221 NA ATOM 10 C LIG 1 -2.861 1.577 -2.262 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -4.079 1.065 -2.009 0.00 0.00 -0.198 NA BRANCH 5 12 ATOM 12 N LIG 1 -5.930 -0.320 -2.666 0.00 0.00 -0.298 N ATOM 13 H LIG 1 -5.996 -1.267 -3.027 0.00 0.00 +0.154 HD BRANCH 12 22 ATOM 14 C LIG 1 -11.083 -1.399 0.462 0.00 0.00 +0.186 A ATOM 15 C LIG 1 -11.015 -0.196 1.377 0.00 0.00 +0.293 A ATOM 16 O LIG 1 -11.905 -0.022 2.212 0.00 0.00 -0.264 OA ATOM 17 N LIG 1 -9.937 0.674 1.231 0.00 0.00 -0.308 N ATOM 18 C LIG 1 -9.871 1.836 2.106 0.00 0.00 +0.152 C ATOM 19 C LIG 1 -8.912 0.458 0.268 0.00 0.00 +0.052 A ATOM 20 C LIG 1 -8.979 -0.669 -0.557 0.00 0.00 +0.004 A ATOM 21 C LIG 1 -7.973 -0.909 -1.510 0.00 0.00 +0.033 A ATOM 22 C LIG 1 -6.874 -0.048 -1.656 0.00 0.00 +0.033 A ATOM 23 C LIG 1 -6.844 1.093 -0.854 0.00 0.00 +0.025 A ATOM 24 C LIG 1 -7.837 1.338 0.105 0.00 0.00 +0.028 A ATOM 25 C LIG 1 -10.103 -1.595 -0.436 0.00 0.00 +0.061 A BRANCH 14 26 ATOM 26 O LIG 1 -12.186 -2.216 0.639 0.00 0.00 -0.479 OA BRANCH 26 27 ATOM 27 C LIG 1 -12.331 -3.356 -0.189 0.00 0.00 +0.303 C BRANCH 27 29 ATOM 28 C LIG 1 -13.826 -5.380 -0.698 0.00 0.00 +0.089 C ATOM 29 C LIG 1 -13.614 -4.127 0.113 0.00 0.00 +0.167 C ATOM 30 O LIG 1 -14.445 -3.777 0.949 0.00 0.00 -0.294 OA ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 14 26 ENDBRANCH 12 22 ENDBRANCH 5 12 ENDBRANCH 1 10 BRANCH 3 31 ATOM 31 O LIG 1 -0.508 3.083 1.340 0.00 0.00 -0.372 OA BRANCH 31 32 ATOM 32 C LIG 1 0.652 3.905 1.488 0.00 0.00 +0.175 C BRANCH 32 33 ATOM 33 C LIG 1 1.781 3.103 2.157 0.00 0.00 +0.112 C BRANCH 33 34 ATOM 34 N LIG 1 2.426 2.136 1.246 0.00 0.00 -0.297 NA ATOM 35 C LIG 1 3.357 2.772 0.289 0.00 0.00 +0.103 C ATOM 36 C LIG 1 4.861 2.690 0.649 0.00 0.00 +0.120 C ATOM 37 N LIG 1 5.290 1.298 0.868 0.00 0.00 -0.327 N ATOM 38 C LIG 1 4.231 0.346 1.251 0.00 0.00 +0.120 C ATOM 39 C LIG 1 3.104 1.073 2.021 0.00 0.00 +0.103 C BRANCH 37 40 ATOM 40 C LIG 1 6.596 0.894 0.654 0.00 0.00 +0.031 A ATOM 41 C LIG 1 6.918 -0.455 0.420 0.00 0.00 +0.037 A ATOM 42 C LIG 1 8.241 -0.805 0.216 0.00 0.00 +0.051 A ATOM 43 C LIG 1 8.844 -2.110 -0.040 0.00 0.00 +0.255 C ATOM 44 N LIG 1 10.191 -1.903 -0.175 0.00 0.00 -0.222 N ATOM 45 C LIG 1 10.511 -0.585 -0.002 0.00 0.00 +0.254 C ATOM 46 O LIG 1 11.604 -0.054 -0.042 0.00 0.00 -0.270 OA ATOM 47 O LIG 1 8.223 -3.155 -0.079 0.00 0.00 -0.270 OA ATOM 48 C LIG 1 9.258 0.124 0.240 0.00 0.00 +0.050 A ATOM 49 C LIG 1 9.007 1.456 0.465 0.00 0.00 +0.015 A ATOM 50 C LIG 1 7.670 1.828 0.671 0.00 0.00 +0.024 A BRANCH 44 51 ATOM 51 C LIG 1 11.141 -2.975 -0.432 0.00 0.00 +0.171 C ATOM 52 C LIG 1 11.918 -2.670 -1.712 0.00 0.00 +0.240 C ATOM 53 O LIG 1 11.362 -2.432 -2.784 0.00 0.00 -0.273 OA ATOM 54 N LIG 1 13.286 -2.625 -1.612 0.00 0.00 -0.255 N ATOM 55 H LIG 1 13.775 -2.414 -2.471 0.00 0.00 +0.158 HD ATOM 56 C LIG 1 14.026 -2.435 -0.474 0.00 0.00 +0.219 C ATOM 57 O LIG 1 15.223 -2.165 -0.543 0.00 0.00 -0.275 OA ATOM 58 C LIG 1 13.297 -2.514 0.844 0.00 0.00 +0.098 C ATOM 59 C LIG 1 12.031 -3.346 0.751 0.00 0.00 +0.041 C ENDBRANCH 44 51 ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 3 31 TORSDOF 12