REMARK Name = BDB012591 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.461 -0.373 -0.386 0.00 0.00 -0.239 N ATOM 2 C LIG 1 -0.317 0.663 -1.116 0.00 0.00 +0.161 C ATOM 3 C LIG 1 -1.665 0.061 -1.010 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -1.679 -1.105 -0.304 0.00 0.00 +0.064 A ATOM 5 C LIG 1 -2.998 -1.558 -0.265 0.00 0.00 -0.012 A ATOM 6 C LIG 1 -3.758 -0.645 -0.981 0.00 0.00 +0.090 A ATOM 7 N LIG 1 -2.918 0.360 -1.429 0.00 0.00 -0.351 N ATOM 8 C LIG 1 -3.327 1.509 -2.200 0.00 0.00 +0.148 C ATOM 9 C LIG 1 -0.342 -1.424 0.125 0.00 0.00 +0.255 C ATOM 10 O LIG 1 -0.057 -2.418 0.770 0.00 0.00 -0.269 OA ENDROOT BRANCH 1 20 ATOM 11 C LIG 1 4.843 1.705 -1.526 0.00 0.00 +0.046 C ATOM 12 C LIG 1 4.053 0.649 -0.818 0.00 0.00 -0.016 A ATOM 13 C LIG 1 4.624 -0.350 -0.023 0.00 0.00 +0.134 A ATOM 14 N LIG 1 5.918 -0.643 0.316 0.00 0.00 -0.128 NA ATOM 15 N LIG 1 5.906 -1.715 1.105 0.00 0.00 -0.063 NA ATOM 16 N LIG 1 4.617 -2.088 1.258 0.00 0.00 -0.230 N ATOM 17 C LIG 1 4.278 -3.228 2.064 0.00 0.00 +0.176 C ATOM 18 C LIG 1 3.774 -1.264 0.573 0.00 0.00 +0.180 A ATOM 19 N LIG 1 2.436 -1.321 0.490 0.00 0.00 -0.211 NA ATOM 20 C LIG 1 1.873 -0.362 -0.269 0.00 0.00 +0.131 A ATOM 21 C LIG 1 2.643 0.613 -0.927 0.00 0.00 +0.049 A ENDBRANCH 1 20 BRANCH 2 22 ATOM 22 C LIG 1 -0.259 2.050 -0.496 0.00 0.00 -0.021 A ATOM 23 C LIG 1 -0.331 2.244 0.895 0.00 0.00 +0.007 A ATOM 24 C LIG 1 -0.289 3.530 1.440 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -0.182 4.634 0.600 0.00 0.00 +0.041 A ATOM 26 CL LIG 1 -0.133 6.218 1.268 0.00 0.00 -0.084 Cl ATOM 27 C LIG 1 -0.119 4.465 -0.782 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -0.161 3.179 -1.328 0.00 0.00 +0.007 A ENDBRANCH 2 22 BRANCH 5 29 ATOM 29 C LIG 1 -3.473 -2.874 0.425 0.00 0.00 +0.049 C ATOM 30 C LIG 1 -3.263 -2.919 1.956 0.00 0.00 +0.090 C ATOM 31 N LIG 1 -4.666 -2.473 2.140 0.00 0.00 -0.315 NA ATOM 32 H LIG 1 -4.738 -1.455 2.197 0.00 0.00 +0.122 HD ATOM 33 C LIG 1 -4.969 -2.983 0.783 0.00 0.00 +0.090 C ENDBRANCH 5 29 TORSDOF 3