REMARK Name = BDB049149 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.403 0.556 0.216 0.00 0.00 +0.158 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.628 -1.756 0.474 0.00 0.00 +0.131 A ATOM 3 C LIG 1 -2.000 -0.616 0.993 0.00 0.00 +0.016 A ATOM 4 C LIG 1 -1.977 -0.777 2.433 0.00 0.00 +0.006 A ATOM 5 C LIG 1 -2.594 -1.988 2.736 0.00 0.00 +0.049 A ATOM 6 C LIG 1 -2.739 -2.470 4.043 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -2.235 -1.683 5.080 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -1.617 -0.464 4.824 0.00 0.00 +0.021 A ATOM 9 CL LIG 1 -2.387 -2.233 6.705 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 -1.483 -0.002 3.509 0.00 0.00 +0.012 A ATOM 11 N LIG 1 -2.996 -2.537 1.550 0.00 0.00 -0.349 N ATOM 12 H LIG 1 -3.482 -3.421 1.456 0.00 0.00 +0.166 HD BRANCH 2 13 ATOM 13 C LIG 1 -2.926 -2.226 -0.862 0.00 0.00 +0.356 C ATOM 14 O LIG 1 -3.520 -3.271 -1.095 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 O LIG 1 -2.438 -1.383 -1.807 0.00 0.00 -0.460 OA BRANCH 15 17 ATOM 16 C LIG 1 -1.513 -2.665 -3.635 0.00 0.00 +0.048 C ATOM 17 C LIG 1 -2.651 -1.775 -3.171 0.00 0.00 +0.229 C ENDBRANCH 15 17 ENDBRANCH 13 15 ENDBRANCH 2 13 ENDBRANCH 1 3 BRANCH 1 18 ATOM 18 C LIG 1 -1.964 1.892 0.618 0.00 0.00 +0.178 A ATOM 19 N LIG 1 -1.553 3.144 0.160 0.00 0.00 -0.195 N ATOM 20 N LIG 1 -2.200 4.077 0.913 0.00 0.00 -0.039 NA ATOM 21 N LIG 1 -3.046 3.425 1.685 0.00 0.00 -0.023 NA ATOM 22 N LIG 1 -2.926 2.084 1.508 0.00 0.00 -0.111 NA BRANCH 19 23 ATOM 23 C LIG 1 -0.673 3.585 -0.875 0.00 0.00 +0.069 A ATOM 24 C LIG 1 -0.205 2.746 -1.892 0.00 0.00 +0.029 A ATOM 25 C LIG 1 0.656 3.239 -2.883 0.00 0.00 +0.022 A ATOM 26 C LIG 1 1.045 4.575 -2.874 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 2.100 5.169 -4.094 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 0.574 5.430 -1.885 0.00 0.00 +0.022 A ATOM 29 C LIG 1 -0.284 4.940 -0.895 0.00 0.00 +0.029 A ENDBRANCH 19 23 ENDBRANCH 1 18 BRANCH 1 30 ATOM 30 N LIG 1 0.061 0.527 0.387 0.00 0.00 -0.303 NA ATOM 31 H LIG 1 0.272 0.447 1.381 0.00 0.00 +0.123 HD BRANCH 30 32 ATOM 32 C LIG 1 0.705 -0.573 -0.336 0.00 0.00 +0.085 C BRANCH 32 33 ATOM 33 C LIG 1 2.240 -0.464 -0.247 0.00 0.00 +0.003 C ATOM 34 C LIG 1 2.750 -0.560 1.206 0.00 0.00 +0.005 C ATOM 35 C LIG 1 4.189 -1.070 1.324 0.00 0.00 +0.000 C ATOM 36 C LIG 1 5.015 -0.737 0.091 0.00 0.00 +0.000 C ATOM 37 C LIG 1 4.427 -1.369 -1.170 0.00 0.00 +0.000 C ATOM 38 C LIG 1 2.905 -1.534 -1.121 0.00 0.00 +0.005 C ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 1 30 TORSDOF 9