REMARK Name = BDB011223 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.126 -1.121 0.388 0.00 0.00 +0.057 A ATOM 2 N LIG 1 -1.234 -0.551 -0.535 0.00 0.00 -0.338 N ATOM 3 C LIG 1 0.024 -0.743 -0.043 0.00 0.00 +0.057 A ATOM 4 C LIG 1 1.426 -0.456 -0.450 0.00 0.00 +0.159 C ATOM 5 N LIG 1 2.149 -1.105 0.686 0.00 0.00 -0.254 N ATOM 6 C LIG 1 1.283 -1.737 1.605 0.00 0.00 +0.253 C ATOM 7 O LIG 1 1.531 -2.428 2.577 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.041 -1.461 1.116 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -1.379 -1.703 1.412 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 3.570 -1.175 0.739 0.00 0.00 +0.042 A ATOM 11 C LIG 1 4.303 -1.030 1.938 0.00 0.00 -0.029 A ATOM 12 C LIG 1 3.690 -0.675 3.268 0.00 0.00 +0.045 C ATOM 13 C LIG 1 5.707 -1.168 1.912 0.00 0.00 +0.006 A ATOM 14 C LIG 1 6.389 -1.391 0.719 0.00 0.00 +0.020 A ATOM 15 C LIG 1 5.671 -1.482 -0.464 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 6.499 -1.743 -1.950 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 4.280 -1.374 -0.459 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 1.768 1.019 -0.559 0.00 0.00 -0.021 A ATOM 19 C LIG 1 2.427 1.502 -1.703 0.00 0.00 +0.007 A ATOM 20 C LIG 1 2.769 2.853 -1.811 0.00 0.00 +0.020 A ATOM 21 C LIG 1 2.460 3.732 -0.776 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 2.878 5.395 -0.914 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 1.815 3.273 0.369 0.00 0.00 +0.020 A ATOM 24 C LIG 1 1.475 1.923 0.479 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 26 ATOM 25 C LIG 1 -4.402 -0.031 0.425 0.00 0.00 +0.228 A ATOM 26 C LIG 1 -3.582 -1.133 0.248 0.00 0.00 +0.078 A ATOM 27 C LIG 1 -4.259 -2.293 -0.064 0.00 0.00 +0.129 A ATOM 28 N LIG 1 -5.597 -2.370 -0.217 0.00 0.00 -0.222 NA ATOM 29 C LIG 1 -6.280 -1.235 -0.051 0.00 0.00 +0.216 A ATOM 30 N LIG 1 -5.744 -0.060 0.281 0.00 0.00 -0.179 NA BRANCH 29 31 ATOM 31 N LIG 1 -7.650 -1.294 -0.194 0.00 0.00 -0.327 N ATOM 32 H LIG 1 -7.967 -2.241 -0.037 0.00 0.00 +0.145 HD ATOM 33 H LIG 1 -8.087 -0.564 0.350 0.00 0.00 +0.145 HD ENDBRANCH 29 31 BRANCH 25 35 ATOM 34 C LIG 1 -4.714 2.236 0.958 0.00 0.00 +0.279 C ATOM 35 O LIG 1 -3.796 1.165 0.769 0.00 0.00 -0.479 OA ENDBRANCH 25 35 ENDBRANCH 1 26 BRANCH 2 36 ATOM 36 C LIG 1 -1.619 0.043 -1.818 0.00 0.00 +0.081 C ATOM 37 C LIG 1 -1.517 1.567 -1.824 0.00 0.00 +0.030 C ATOM 38 C LIG 1 -0.883 -0.575 -3.008 0.00 0.00 +0.030 C ENDBRANCH 2 36 TORSDOF 6