REMARK Name = BDB011320 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.167 0.498 -0.752 0.00 0.00 +0.057 A ATOM 2 N LIG 1 0.300 -0.314 -0.004 0.00 0.00 -0.338 N ATOM 3 C LIG 1 -0.967 -0.050 -0.437 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -2.352 -0.513 -0.156 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -3.091 0.275 -1.187 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -2.240 1.072 -1.989 0.00 0.00 +0.254 C ATOM 7 O LIG 1 -2.493 1.726 -2.985 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.921 0.851 -1.463 0.00 0.00 +0.061 A ATOM 9 C LIG 1 0.404 1.224 -1.666 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.467 0.218 -1.355 0.00 0.00 +0.104 A ATOM 11 C LIG 1 -5.232 1.481 -1.718 0.00 0.00 +0.270 A ATOM 12 O LIG 1 -4.743 2.605 -1.681 0.00 0.00 -0.266 OA ATOM 13 N LIG 1 -6.572 1.316 -1.998 0.00 0.00 -0.326 N ATOM 14 H LIG 1 -7.067 2.165 -2.249 0.00 0.00 +0.168 HD ATOM 15 C LIG 1 -7.254 0.140 -1.821 0.00 0.00 +0.106 A ATOM 16 C LIG 1 -6.612 -0.951 -1.387 0.00 0.00 +0.059 A ATOM 17 CL LIG 1 -7.444 -2.433 -1.126 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 -5.186 -0.904 -1.153 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -2.852 -0.205 1.245 0.00 0.00 -0.021 A ATOM 20 C LIG 1 -2.842 1.106 1.757 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -3.325 1.377 3.039 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -3.829 0.342 3.821 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -4.423 0.672 5.401 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -3.857 -0.962 3.331 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -3.375 -1.233 2.048 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 27 ATOM 26 C LIG 1 3.494 -0.429 -1.025 0.00 0.00 +0.228 A ATOM 27 C LIG 1 2.619 0.547 -0.588 0.00 0.00 +0.078 A ATOM 28 C LIG 1 3.236 1.617 0.013 0.00 0.00 +0.129 A ATOM 29 N LIG 1 4.569 1.717 0.194 0.00 0.00 -0.222 NA ATOM 30 C LIG 1 5.343 0.713 -0.252 0.00 0.00 +0.220 A ATOM 31 N LIG 1 4.832 -0.369 -0.862 0.00 0.00 -0.179 NA BRANCH 30 32 ATOM 32 N LIG 1 6.723 0.783 -0.049 0.00 0.00 -0.306 N ATOM 33 C LIG 1 7.506 -0.048 -0.949 0.00 0.00 +0.132 C ATOM 34 C LIG 1 7.225 2.124 0.206 0.00 0.00 +0.132 C ENDBRANCH 30 32 BRANCH 26 36 ATOM 35 C LIG 1 3.926 -2.457 -2.128 0.00 0.00 +0.279 C ATOM 36 O LIG 1 2.949 -1.545 -1.640 0.00 0.00 -0.479 OA ENDBRANCH 26 36 ENDBRANCH 1 27 BRANCH 2 37 ATOM 37 C LIG 1 0.724 -1.259 1.032 0.00 0.00 +0.081 C ATOM 38 C LIG 1 0.099 -2.646 0.884 0.00 0.00 +0.030 C ATOM 39 C LIG 1 0.546 -0.691 2.437 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 6