REMARK Name = BDB022891 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.753 1.765 -0.889 0.00 0.00 +0.216 A ATOM 2 N LIG 1 2.535 2.026 -0.397 0.00 0.00 -0.218 NA ATOM 3 C LIG 1 1.523 1.202 -0.752 0.00 0.00 +0.067 A ATOM 4 C LIG 1 0.157 1.509 -0.177 0.00 0.00 +0.163 C ATOM 5 N LIG 1 -0.940 0.661 -0.676 0.00 0.00 -0.292 N ATOM 6 C LIG 1 -0.580 -0.735 -0.977 0.00 0.00 +0.078 C ATOM 7 C LIG 1 0.590 -0.786 -1.976 0.00 0.00 +0.060 C ATOM 8 C LIG 1 -0.273 -1.525 0.302 0.00 0.00 +0.028 C ATOM 9 C LIG 1 -2.218 1.158 -0.470 0.00 0.00 +0.220 C ATOM 10 O LIG 1 -2.378 2.240 0.112 0.00 0.00 -0.275 OA ATOM 11 C LIG 1 1.718 0.109 -1.575 0.00 0.00 -0.005 A ATOM 12 C LIG 1 3.002 -0.061 -2.039 0.00 0.00 +0.120 A ATOM 13 N LIG 1 4.025 0.744 -1.708 0.00 0.00 -0.223 NA ENDROOT BRANCH 9 14 ATOM 14 C LIG 1 -3.470 0.465 -1.015 0.00 0.00 +0.085 C ATOM 15 C LIG 1 -3.901 -0.842 -0.315 0.00 0.00 +0.045 C ATOM 16 C LIG 1 -5.189 -1.380 -0.985 0.00 0.00 +0.093 C ATOM 17 N LIG 1 -5.016 -1.548 -2.440 0.00 0.00 -0.305 NA ATOM 18 C LIG 1 -6.219 -2.144 -3.025 0.00 0.00 +0.104 C ATOM 19 C LIG 1 -4.725 -0.261 -3.083 0.00 0.00 +0.085 C ATOM 20 C LIG 1 -3.423 0.327 -2.543 0.00 0.00 +0.029 C BRANCH 15 21 ATOM 21 C LIG 1 -4.117 -0.763 1.194 0.00 0.00 -0.042 A ATOM 22 C LIG 1 -3.897 -1.916 1.969 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -4.097 -1.905 3.351 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -4.528 -0.741 3.981 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -4.762 0.406 3.228 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -4.564 0.395 1.845 0.00 0.00 +0.004 A ENDBRANCH 15 21 ENDBRANCH 9 14 BRANCH 1 27 ATOM 27 N LIG 1 4.751 2.642 -0.495 0.00 0.00 -0.305 N ATOM 28 H LIG 1 4.349 3.194 0.252 0.00 0.00 +0.150 HD BRANCH 27 30 ATOM 29 C LIG 1 7.059 3.111 0.009 0.00 0.00 +0.034 C ATOM 30 C LIG 1 6.015 1.990 -0.131 0.00 0.00 +0.121 C BRANCH 30 31 ATOM 31 C LIG 1 6.021 1.134 1.127 0.00 0.00 +0.083 A ATOM 32 N LIG 1 6.995 0.234 1.342 0.00 0.00 -0.175 NA ATOM 33 N LIG 1 6.680 -0.320 2.525 0.00 0.00 -0.274 N ATOM 34 C LIG 1 7.523 -1.356 3.069 0.00 0.00 +0.172 C ATOM 35 C LIG 1 5.552 0.198 3.086 0.00 0.00 +0.108 A ATOM 36 C LIG 1 5.095 1.148 2.204 0.00 0.00 +0.046 A ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 5