REMARK Name = BDB007136 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.104 0.876 -1.895 0.00 0.00 +0.046 C ATOM 2 C LIG 1 0.719 0.896 -0.648 0.00 0.00 -0.022 A ATOM 3 C LIG 1 0.220 0.817 0.692 0.00 0.00 +0.004 A ATOM 4 C LIG 1 1.317 0.864 1.553 0.00 0.00 +0.050 A ATOM 5 C LIG 1 1.165 0.853 2.954 0.00 0.00 +0.027 A ATOM 6 C LIG 1 -0.120 0.691 3.478 0.00 0.00 +0.015 A ATOM 7 C LIG 1 -1.219 0.596 2.636 0.00 0.00 +0.037 A ATOM 8 N LIG 1 2.459 0.916 0.760 0.00 0.00 -0.339 N ATOM 9 C LIG 1 -1.074 0.725 1.252 0.00 0.00 +0.023 A ATOM 10 C LIG 1 2.104 0.994 -0.573 0.00 0.00 +0.020 A ATOM 11 C LIG 1 3.100 1.129 -1.679 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -2.550 0.405 3.250 0.00 0.00 +0.245 C ATOM 13 N LIG 1 -3.254 -0.726 2.933 0.00 0.00 -0.305 N ATOM 14 H LIG 1 -4.146 -0.675 3.401 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -2.965 1.194 4.096 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 -3.179 -1.791 1.937 0.00 0.00 +0.100 C ATOM 17 C LIG 1 -3.414 -3.165 2.557 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 C LIG 1 -4.230 -1.456 0.878 0.00 0.00 -0.027 A ATOM 19 C LIG 1 -5.599 -1.467 1.183 0.00 0.00 +0.006 A ATOM 20 C LIG 1 -6.536 -0.923 0.297 0.00 0.00 +0.004 A ATOM 21 C LIG 1 -6.142 -0.337 -0.915 0.00 0.00 -0.042 A ATOM 22 C LIG 1 -4.788 -0.462 -1.274 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -3.852 -1.033 -0.399 0.00 0.00 +0.006 A BRANCH 21 24 ATOM 24 C LIG 1 -7.137 0.509 -1.748 0.00 0.00 -0.013 C ATOM 25 C LIG 1 -8.177 1.224 -0.841 0.00 0.00 +0.015 C ATOM 26 C LIG 1 -6.415 1.656 -2.507 0.00 0.00 +0.015 C ATOM 27 C LIG 1 -7.880 -0.387 -2.763 0.00 0.00 +0.015 C ENDBRANCH 21 24 ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 28 ATOM 28 C LIG 1 3.818 0.988 1.301 0.00 0.00 +0.158 C BRANCH 28 29 ATOM 29 C LIG 1 4.754 -0.124 0.871 0.00 0.00 -0.006 A ATOM 30 C LIG 1 4.529 -1.484 1.155 0.00 0.00 +0.046 A ATOM 31 CL LIG 1 3.135 -2.043 1.993 0.00 0.00 -0.083 Cl ATOM 32 C LIG 1 5.473 -2.449 0.788 0.00 0.00 +0.024 A ATOM 33 C LIG 1 6.661 -2.080 0.163 0.00 0.00 +0.047 A ATOM 34 C LIG 1 6.912 -0.738 -0.110 0.00 0.00 +0.122 A ATOM 35 C LIG 1 5.975 0.232 0.254 0.00 0.00 +0.052 A BRANCH 34 36 ATOM 36 O LIG 1 8.136 -0.459 -0.630 0.00 0.00 -0.478 OA BRANCH 36 37 ATOM 37 C LIG 1 8.140 0.442 -1.743 0.00 0.00 +0.278 C ATOM 38 C LIG 1 8.881 1.707 -1.329 0.00 0.00 +0.064 C BRANCH 37 39 ATOM 39 C LIG 1 8.899 -0.222 -2.892 0.00 0.00 +0.346 C ATOM 40 O LIG 1 9.475 -1.297 -2.893 0.00 0.00 -0.247 OA BRANCH 39 41 ATOM 41 O LIG 1 8.901 0.522 -4.023 0.00 0.00 -0.478 OA ATOM 42 H LIG 1 9.443 -0.017 -4.644 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 28 29 ENDBRANCH 8 28 TORSDOF 10