REMARK Name = BDB037984 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.884 -2.993 -1.366 0.00 0.00 -0.300 N ATOM 2 C LIG 1 2.842 -1.635 -0.844 0.00 0.00 +0.108 C ATOM 3 C LIG 1 1.501 -0.987 -1.181 0.00 0.00 +0.024 C ATOM 4 C LIG 1 0.316 -1.772 -0.587 0.00 0.00 +0.006 C ATOM 5 C LIG 1 0.614 -3.283 -0.510 0.00 0.00 +0.024 C ATOM 6 C LIG 1 1.646 -3.738 -1.541 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 6.386 -3.639 -0.967 0.00 0.00 +0.147 A ATOM 8 C LIG 1 6.490 -4.953 -1.401 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 7.977 -5.816 -1.455 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 5.326 -5.547 -1.817 0.00 0.00 +0.137 A ATOM 11 N LIG 1 4.131 -4.925 -1.815 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 4.091 -3.658 -1.376 0.00 0.00 +0.220 A ATOM 13 N LIG 1 5.191 -3.010 -0.952 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 7.553 -2.980 -0.495 0.00 0.00 -0.298 N ATOM 15 H LIG 1 8.356 -3.263 -1.050 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 10.830 1.845 1.333 0.00 0.00 +0.082 A ATOM 17 C LIG 1 9.729 2.618 1.980 0.00 0.00 +0.262 A ATOM 18 O LIG 1 9.966 3.718 2.478 0.00 0.00 -0.267 OA ATOM 19 N LIG 1 8.456 2.047 1.987 0.00 0.00 -0.311 N ATOM 20 C LIG 1 7.372 2.782 2.622 0.00 0.00 +0.152 C ATOM 21 C LIG 1 8.187 0.787 1.373 0.00 0.00 +0.052 A ATOM 22 C LIG 1 9.232 0.096 0.751 0.00 0.00 +0.001 A ATOM 23 C LIG 1 8.995 -1.143 0.132 0.00 0.00 +0.033 A ATOM 24 C LIG 1 7.715 -1.714 0.099 0.00 0.00 +0.033 A ATOM 25 C LIG 1 6.689 -1.030 0.752 0.00 0.00 +0.025 A ATOM 26 C LIG 1 6.914 0.207 1.371 0.00 0.00 +0.028 A ATOM 27 C LIG 1 10.577 0.659 0.757 0.00 0.00 +0.026 A BRANCH 16 29 ATOM 28 C LIG 1 12.726 3.305 2.328 0.00 0.00 +0.092 C ATOM 29 C LIG 1 12.252 2.310 1.302 0.00 0.00 +0.165 C ATOM 30 O LIG 1 13.038 1.867 0.460 0.00 0.00 -0.292 OA ENDBRANCH 16 29 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 31 ATOM 31 C LIG 1 -0.984 -1.512 -1.383 0.00 0.00 +0.088 C BRANCH 31 32 ATOM 32 N LIG 1 -1.375 -0.093 -1.444 0.00 0.00 -0.299 NA ATOM 33 C LIG 1 -1.703 0.442 -0.100 0.00 0.00 +0.103 C ATOM 34 C LIG 1 -2.728 1.603 -0.087 0.00 0.00 +0.120 C ATOM 35 N LIG 1 -4.001 1.181 -0.699 0.00 0.00 -0.327 N ATOM 36 C LIG 1 -3.908 0.134 -1.731 0.00 0.00 +0.120 C ATOM 37 C LIG 1 -2.504 0.116 -2.379 0.00 0.00 +0.103 C BRANCH 35 38 ATOM 38 C LIG 1 -5.223 1.655 -0.250 0.00 0.00 +0.031 A ATOM 39 C LIG 1 -6.414 0.941 -0.478 0.00 0.00 +0.037 A ATOM 40 C LIG 1 -7.606 1.456 -0.000 0.00 0.00 +0.051 A ATOM 41 C LIG 1 -8.962 0.919 -0.078 0.00 0.00 +0.255 C ATOM 42 N LIG 1 -9.781 1.830 0.532 0.00 0.00 -0.222 N ATOM 43 C LIG 1 -9.065 2.874 1.053 0.00 0.00 +0.254 C ATOM 44 O LIG 1 -9.463 3.831 1.690 0.00 0.00 -0.270 OA ATOM 45 O LIG 1 -9.246 -0.150 -0.585 0.00 0.00 -0.270 OA ATOM 46 C LIG 1 -7.669 2.646 0.690 0.00 0.00 +0.050 A ATOM 47 C LIG 1 -6.541 3.393 0.936 0.00 0.00 +0.015 A ATOM 48 C LIG 1 -5.323 2.886 0.456 0.00 0.00 +0.024 A BRANCH 42 49 ATOM 49 C LIG 1 -11.197 1.632 0.801 0.00 0.00 +0.171 C ATOM 50 C LIG 1 -11.361 0.602 1.924 0.00 0.00 +0.240 C ATOM 51 O LIG 1 -10.488 0.343 2.751 0.00 0.00 -0.273 OA ATOM 52 N LIG 1 -12.599 0.004 2.008 0.00 0.00 -0.255 N ATOM 53 H LIG 1 -12.713 -0.671 2.753 0.00 0.00 +0.158 HD ATOM 54 C LIG 1 -13.638 0.091 1.115 0.00 0.00 +0.219 C ATOM 55 O LIG 1 -14.665 -0.563 1.273 0.00 0.00 -0.275 OA ATOM 56 C LIG 1 -13.473 1.073 -0.021 0.00 0.00 +0.098 C ATOM 57 C LIG 1 -12.012 1.215 -0.420 0.00 0.00 +0.041 C ENDBRANCH 42 49 ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 4 31 TORSDOF 8