REMARK Name = BDB007221 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.479 -0.105 -0.292 0.00 0.00 +0.163 A ATOM 2 C LIG 1 -6.064 1.165 -0.152 0.00 0.00 +0.162 A ATOM 3 C LIG 1 -5.290 2.206 0.370 0.00 0.00 +0.053 A ATOM 4 C LIG 1 -3.960 1.979 0.753 0.00 0.00 -0.030 A ATOM 5 C LIG 1 -3.105 3.064 1.350 0.00 0.00 +0.132 C ATOM 6 C LIG 1 -1.635 2.953 0.958 0.00 0.00 +0.225 C ATOM 7 N LIG 1 -1.145 1.653 0.740 0.00 0.00 -0.260 N ATOM 8 C LIG 1 -1.980 0.491 1.144 0.00 0.00 +0.142 C ATOM 9 O LIG 1 -0.988 3.995 0.828 0.00 0.00 -0.275 OA ATOM 10 C LIG 1 -3.401 0.697 0.646 0.00 0.00 -0.015 A ATOM 11 C LIG 1 -4.171 -0.348 0.129 0.00 0.00 +0.055 A ENDROOT BRANCH 8 12 ATOM 12 C LIG 1 -1.853 0.200 2.653 0.00 0.00 -0.022 A ATOM 13 C LIG 1 -2.953 0.181 3.531 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -2.788 -0.101 4.892 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.522 -0.380 5.396 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -1.322 -0.727 7.068 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -0.420 -0.384 4.550 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -0.586 -0.102 3.190 0.00 0.00 +0.007 A ENDBRANCH 8 12 BRANCH 7 19 ATOM 19 C LIG 1 0.187 1.419 0.247 0.00 0.00 +0.037 A ATOM 20 C LIG 1 0.486 0.292 -0.532 0.00 0.00 +0.024 A ATOM 21 C LIG 1 1.788 0.043 -0.988 0.00 0.00 +0.007 A ATOM 22 C LIG 1 2.837 0.922 -0.693 0.00 0.00 -0.031 A ATOM 23 C LIG 1 2.546 2.046 0.087 0.00 0.00 +0.007 A ATOM 24 C LIG 1 1.243 2.292 0.540 0.00 0.00 +0.024 A BRANCH 22 25 ATOM 25 C LIG 1 4.247 0.610 -1.186 0.00 0.00 +0.081 C ATOM 26 C LIG 1 4.934 1.852 -1.770 0.00 0.00 +0.029 C BRANCH 25 27 ATOM 27 N LIG 1 4.997 -0.009 -0.086 0.00 0.00 -0.307 NA ATOM 28 H LIG 1 5.081 0.673 0.668 0.00 0.00 +0.123 HD BRANCH 27 29 ATOM 29 C LIG 1 6.335 -0.520 -0.420 0.00 0.00 +0.054 C ATOM 30 C LIG 1 6.304 -1.700 -1.399 0.00 0.00 +0.020 C ATOM 31 C LIG 1 7.700 -2.248 -1.727 0.00 0.00 +0.020 C ATOM 32 C LIG 1 8.773 -1.947 -0.672 0.00 0.00 +0.051 C ATOM 33 C LIG 1 8.159 -1.949 0.727 0.00 0.00 +0.020 C ATOM 34 C LIG 1 7.017 -0.940 0.900 0.00 0.00 +0.020 C BRANCH 32 35 ATOM 35 N LIG 1 9.412 -0.655 -0.937 0.00 0.00 -0.327 NA ATOM 36 H LIG 1 9.882 -0.685 -1.841 0.00 0.00 +0.118 HD ATOM 37 H LIG 1 10.142 -0.487 -0.244 0.00 0.00 +0.118 HD ENDBRANCH 32 35 ENDBRANCH 27 29 ENDBRANCH 25 27 ENDBRANCH 22 25 ENDBRANCH 7 19 BRANCH 2 38 ATOM 38 O LIG 1 -7.375 1.278 -0.533 0.00 0.00 -0.491 OA ATOM 39 C LIG 1 -8.004 2.540 -0.358 0.00 0.00 +0.277 C ENDBRANCH 2 38 BRANCH 1 40 ATOM 40 O LIG 1 -6.178 -1.190 -0.761 0.00 0.00 -0.485 OA BRANCH 40 41 ATOM 41 C LIG 1 -6.444 -1.106 -2.172 0.00 0.00 +0.170 C ATOM 42 C LIG 1 -7.880 -1.573 -2.397 0.00 0.00 +0.052 C BRANCH 41 44 ATOM 43 C LIG 1 -5.378 -3.427 -2.511 0.00 0.00 +0.007 C ATOM 44 C LIG 1 -5.425 -1.967 -2.940 0.00 0.00 +0.041 C ENDBRANCH 41 44 ENDBRANCH 40 41 ENDBRANCH 1 40 TORSDOF 10