REMARK Name = BDB005365 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.988 -0.236 -0.365 0.00 0.00 +0.164 A ATOM 2 N LIG 1 0.831 0.543 -0.553 0.00 0.00 -0.321 N ATOM 3 C LIG 1 -0.196 -0.207 -0.070 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.666 -0.158 0.096 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -1.897 -1.555 0.593 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -0.697 -2.280 0.793 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -0.542 -3.414 1.217 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.341 -1.382 0.354 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.679 -1.413 0.187 0.00 0.00 -0.221 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.178 -2.165 0.479 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -3.403 -3.361 -0.242 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -2.343 -4.090 -1.028 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -4.698 -3.917 -0.267 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -5.766 -3.290 0.369 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.546 -2.101 1.049 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -6.857 -1.317 1.841 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -4.270 -1.542 1.105 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.122 0.913 1.066 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -3.076 1.862 0.661 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -3.520 2.851 1.543 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.016 2.900 2.839 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -3.565 4.114 3.923 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -2.073 1.969 3.263 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -1.629 0.979 2.382 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 26 ATOM 25 C LIG 1 4.273 -0.729 -1.254 0.00 0.00 +0.167 A ATOM 26 C LIG 1 3.361 0.164 -0.709 0.00 0.00 +0.152 A ATOM 27 N LIG 1 3.677 1.441 -0.402 0.00 0.00 -0.217 NA ATOM 28 C LIG 1 4.949 1.806 -0.644 0.00 0.00 +0.216 A ATOM 29 N LIG 1 5.923 1.019 -1.162 0.00 0.00 -0.228 NA ATOM 30 C LIG 1 5.543 -0.236 -1.475 0.00 0.00 +0.161 A BRANCH 28 31 ATOM 31 C LIG 1 5.334 3.230 -0.322 0.00 0.00 +0.279 C ATOM 32 O LIG 1 4.540 4.077 0.069 0.00 0.00 -0.267 OA ATOM 33 N LIG 1 6.664 3.541 -0.499 0.00 0.00 -0.323 N ATOM 34 H LIG 1 7.320 2.825 -0.789 0.00 0.00 +0.145 HD ATOM 35 H LIG 1 6.994 4.455 -0.224 0.00 0.00 +0.145 HD ENDBRANCH 28 31 BRANCH 25 37 ATOM 36 C LIG 1 4.394 -2.959 -0.719 0.00 0.00 +0.277 C ATOM 37 O LIG 1 3.933 -1.985 -1.653 0.00 0.00 -0.491 OA ENDBRANCH 25 37 ENDBRANCH 1 26 BRANCH 2 38 ATOM 38 C LIG 1 0.770 1.854 -1.194 0.00 0.00 +0.083 C ATOM 39 C LIG 1 -0.348 1.972 -2.233 0.00 0.00 +0.030 C ATOM 40 C LIG 1 0.700 2.988 -0.173 0.00 0.00 +0.030 C ENDBRANCH 2 38 TORSDOF 6