REMARK Name = BDB038268 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.030 0.906 -1.979 0.00 0.00 -0.300 N ATOM 2 C LIG 1 -1.513 0.385 -0.703 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -0.815 1.098 0.453 0.00 0.00 +0.024 C ATOM 4 C LIG 1 0.718 0.903 0.423 0.00 0.00 +0.006 C ATOM 5 C LIG 1 1.225 0.748 -1.024 0.00 0.00 +0.024 C ATOM 6 C LIG 1 0.323 1.454 -2.036 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -4.164 1.835 -3.477 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -3.757 2.589 -4.567 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -4.851 3.340 -5.660 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -2.402 2.736 -4.722 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -1.494 2.202 -3.883 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -1.948 1.476 -2.849 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -3.260 1.272 -2.647 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -5.554 1.645 -3.247 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -6.049 2.514 -3.421 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 -10.024 0.203 0.672 0.00 0.00 +0.186 A ATOM 17 C LIG 1 -9.483 -1.133 1.122 0.00 0.00 +0.294 A ATOM 18 O LIG 1 -10.177 -1.822 1.873 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 -8.214 -1.528 0.675 0.00 0.00 -0.303 N ATOM 20 C LIG 1 -7.513 -0.768 -0.322 0.00 0.00 +0.053 A ATOM 21 C LIG 1 -8.061 0.445 -0.763 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -7.402 1.228 -1.731 0.00 0.00 +0.033 A ATOM 23 C LIG 1 -6.175 0.838 -2.273 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -5.651 -0.385 -1.862 0.00 0.00 +0.025 A ATOM 25 C LIG 1 -6.306 -1.176 -0.904 0.00 0.00 +0.028 A ATOM 26 C LIG 1 -9.327 0.923 -0.219 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 -7.660 -2.799 1.195 0.00 0.00 +0.085 C ATOM 28 C LIG 1 -7.581 -2.845 2.728 0.00 0.00 +0.030 C ATOM 29 C LIG 1 -8.400 -4.017 0.636 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 -11.231 0.577 1.236 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 -11.812 1.811 0.853 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 -15.132 3.506 1.585 0.00 0.00 +0.128 C ATOM 33 N LIG 1 -13.832 3.162 1.063 0.00 0.00 -0.316 N ATOM 34 H LIG 1 -13.581 3.512 0.148 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 -13.127 2.090 1.590 0.00 0.00 +0.250 C ATOM 36 O LIG 1 -13.522 1.454 2.562 0.00 0.00 -0.272 OA ENDBRANCH 31 35 ENDBRANCH 30 31 ENDBRANCH 16 30 ENDBRANCH 14 23 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 37 ATOM 37 C LIG 1 1.132 -0.280 1.335 0.00 0.00 +0.088 C BRANCH 37 38 ATOM 38 N LIG 1 2.549 -0.286 1.714 0.00 0.00 -0.301 NA ATOM 39 C LIG 1 3.478 -0.767 0.681 0.00 0.00 +0.094 C ATOM 40 C LIG 1 4.707 -1.246 1.453 0.00 0.00 +0.016 C ATOM 41 C LIG 1 6.058 -0.584 1.103 0.00 0.00 +0.115 C ATOM 42 N LIG 1 6.640 -1.893 1.155 0.00 0.00 -0.328 N ATOM 43 C LIG 1 5.374 -2.539 0.936 0.00 0.00 +0.115 C ATOM 44 C LIG 1 4.313 -1.217 2.929 0.00 0.00 +0.026 C ATOM 45 C LIG 1 2.795 -1.165 2.867 0.00 0.00 +0.085 C BRANCH 42 46 ATOM 46 C LIG 1 7.911 -2.342 0.752 0.00 0.00 +0.043 A ATOM 47 C LIG 1 9.028 -1.545 0.512 0.00 0.00 +0.070 A ATOM 48 C LIG 1 9.267 -0.086 0.523 0.00 0.00 +0.256 C ATOM 49 N LIG 1 10.592 0.118 0.232 0.00 0.00 -0.222 N ATOM 50 C LIG 1 11.234 -1.053 -0.015 0.00 0.00 +0.255 C ATOM 51 O LIG 1 12.398 -1.236 -0.315 0.00 0.00 -0.270 OA ATOM 52 O LIG 1 8.440 0.789 0.702 0.00 0.00 -0.269 OA ATOM 53 C LIG 1 10.252 -2.116 0.162 0.00 0.00 +0.051 A ATOM 54 C LIG 1 10.451 -3.476 0.022 0.00 0.00 +0.014 A ATOM 55 C LIG 1 9.357 -4.297 0.252 0.00 0.00 +0.003 A ATOM 56 C LIG 1 8.117 -3.737 0.614 0.00 0.00 +0.024 A BRANCH 49 57 ATOM 57 C LIG 1 11.196 1.442 0.146 0.00 0.00 +0.171 C ATOM 58 C LIG 1 12.361 1.535 1.130 0.00 0.00 +0.240 C ATOM 59 O LIG 1 12.248 1.254 2.324 0.00 0.00 -0.273 OA ATOM 60 N LIG 1 13.576 1.914 0.616 0.00 0.00 -0.255 N ATOM 61 H LIG 1 14.331 1.964 1.288 0.00 0.00 +0.158 HD ATOM 62 C LIG 1 13.988 1.801 -0.686 0.00 0.00 +0.219 C ATOM 63 O LIG 1 15.177 1.905 -0.977 0.00 0.00 -0.275 OA ATOM 64 C LIG 1 12.934 1.486 -1.719 0.00 0.00 +0.098 C ATOM 65 C LIG 1 11.544 1.901 -1.268 0.00 0.00 +0.041 C ENDBRANCH 49 57 ENDBRANCH 42 46 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 11