REMARK Name = BDB023478 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.817 -0.704 0.454 0.00 0.00 +0.192 C ATOM 2 N LIG 1 -2.107 0.511 -0.322 0.00 0.00 -0.256 N ATOM 3 C LIG 1 -0.948 1.208 -0.632 0.00 0.00 +0.250 C ATOM 4 O LIG 1 -0.812 2.150 -1.391 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 0.166 0.555 0.049 0.00 0.00 +0.045 A ATOM 6 C LIG 1 1.503 0.916 0.074 0.00 0.00 +0.020 A ATOM 7 C LIG 1 2.410 0.105 0.784 0.00 0.00 -0.014 A ATOM 8 C LIG 1 1.913 -1.060 1.418 0.00 0.00 +0.007 A ATOM 9 C LIG 1 0.554 -1.406 1.368 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -0.318 -0.585 0.669 0.00 0.00 +0.019 A ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -2.145 -2.021 -0.266 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -2.813 -3.069 0.395 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -3.096 -4.272 -0.260 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -2.705 -4.449 -1.584 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -3.050 -5.930 -2.387 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -2.030 -3.436 -2.258 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -1.748 -2.234 -1.603 0.00 0.00 +0.010 A ENDBRANCH 1 11 BRANCH 1 19 ATOM 18 C LIG 1 -3.628 -0.132 1.975 0.00 0.00 +0.197 C ATOM 19 O LIG 1 -2.322 -0.643 1.792 0.00 0.00 -0.351 OA ENDBRANCH 1 19 BRANCH 7 20 ATOM 20 C LIG 1 3.899 0.477 0.812 0.00 0.00 +0.106 C ATOM 21 C LIG 1 4.639 -0.056 2.050 0.00 0.00 +0.048 C BRANCH 20 22 ATOM 22 O LIG 1 3.984 1.911 0.878 0.00 0.00 -0.382 OA ATOM 23 H LIG 1 3.487 2.194 1.667 0.00 0.00 +0.211 HD ENDBRANCH 20 22 BRANCH 20 24 ATOM 24 C LIG 1 4.547 -0.003 -0.511 0.00 0.00 +0.162 C BRANCH 24 25 ATOM 25 N LIG 1 5.987 0.153 -0.581 0.00 0.00 -0.334 N ATOM 26 C LIG 1 6.661 1.331 -0.737 0.00 0.00 +0.199 A ATOM 27 N LIG 1 7.959 1.135 -0.796 0.00 0.00 -0.244 NA ATOM 28 C LIG 1 8.127 -0.220 -0.685 0.00 0.00 +0.130 A ATOM 29 C LIG 1 6.913 -0.854 -0.556 0.00 0.00 +0.107 A ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 7 20 BRANCH 2 30 ATOM 30 C LIG 1 -3.307 0.673 -1.141 0.00 0.00 +0.166 C BRANCH 30 31 ATOM 31 C LIG 1 -4.168 1.868 -0.776 0.00 0.00 +0.059 A ATOM 32 N LIG 1 -5.313 1.615 -0.086 0.00 0.00 -0.257 NA ATOM 33 C LIG 1 -6.096 2.675 0.239 0.00 0.00 +0.131 A ATOM 34 C LIG 1 -5.797 3.985 -0.091 0.00 0.00 +0.059 A ATOM 35 CL LIG 1 -6.839 5.270 0.360 0.00 0.00 -0.082 Cl ATOM 36 C LIG 1 -4.630 4.232 -0.800 0.00 0.00 +0.023 A ATOM 37 C LIG 1 -3.806 3.162 -1.151 0.00 0.00 +0.026 A ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 8