REMARK Name = BDB031917 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.329 -1.850 -0.999 0.00 0.00 -0.041 A ATOM 2 C LIG 1 1.466 -1.000 -1.719 0.00 0.00 +0.031 A ATOM 3 C LIG 1 0.175 -0.782 -1.227 0.00 0.00 +0.068 A ATOM 4 C LIG 1 -0.315 -1.384 -0.077 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -1.651 -0.890 0.066 0.00 0.00 +0.152 A ATOM 6 N LIG 1 -1.954 -0.042 -0.921 0.00 0.00 -0.158 NA ATOM 7 C LIG 1 0.528 -2.265 0.627 0.00 0.00 +0.014 A ATOM 8 N LIG 1 -0.851 -0.004 -1.682 0.00 0.00 -0.275 N ATOM 9 H LIG 1 -0.860 0.584 -2.507 0.00 0.00 +0.189 HD ATOM 10 C LIG 1 1.831 -2.483 0.153 0.00 0.00 +0.005 A ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 3.717 2.483 -0.130 0.00 0.00 +0.120 A ATOM 12 C LIG 1 3.760 1.085 -0.186 0.00 0.00 +0.052 A ATOM 13 C LIG 1 4.517 0.473 -1.178 0.00 0.00 -0.007 A ATOM 14 C LIG 1 4.767 -0.965 -1.541 0.00 0.00 +0.081 C ATOM 15 C LIG 1 3.746 -2.084 -1.474 0.00 0.00 +0.040 C ATOM 16 C LIG 1 5.716 -0.886 -2.716 0.00 0.00 +0.228 C ATOM 17 N LIG 1 5.936 0.456 -2.971 0.00 0.00 -0.284 N ATOM 18 H LIG 1 6.542 0.778 -3.710 0.00 0.00 +0.155 HD ATOM 19 O LIG 1 6.183 -1.842 -3.311 0.00 0.00 -0.274 OA ATOM 20 C LIG 1 4.905 -2.035 -0.497 0.00 0.00 +0.031 C ATOM 21 C LIG 1 5.241 1.272 -2.076 0.00 0.00 +0.038 A ATOM 22 C LIG 1 5.238 2.648 -2.038 0.00 0.00 +0.027 A ATOM 23 C LIG 1 4.460 3.252 -1.048 0.00 0.00 +0.047 A BRANCH 11 25 ATOM 24 C LIG 1 2.078 2.505 1.592 0.00 0.00 +0.277 C ATOM 25 O LIG 1 2.995 3.220 0.771 0.00 0.00 -0.495 OA ENDBRANCH 11 25 ENDBRANCH 1 15 BRANCH 5 26 ATOM 26 N LIG 1 -2.442 -1.274 1.099 0.00 0.00 -0.296 N ATOM 27 H LIG 1 -2.054 -1.942 1.759 0.00 0.00 +0.154 HD BRANCH 26 28 ATOM 28 C LIG 1 -3.774 -0.937 1.461 0.00 0.00 +0.055 A ATOM 29 C LIG 1 -4.334 -1.516 2.632 0.00 0.00 +0.064 A ATOM 30 CL LIG 1 -3.391 -2.618 3.589 0.00 0.00 -0.082 Cl ATOM 31 C LIG 1 -5.639 -1.241 3.071 0.00 0.00 +0.053 A ATOM 32 C LIG 1 -6.401 -0.355 2.308 0.00 0.00 +0.111 A ATOM 33 C LIG 1 -5.845 0.204 1.171 0.00 0.00 +0.157 A ATOM 34 O LIG 1 -6.780 1.024 0.610 0.00 0.00 -0.440 OA ATOM 35 C LIG 1 -7.859 0.914 1.448 0.00 0.00 +0.194 A ATOM 36 C LIG 1 -9.050 1.707 1.086 0.00 0.00 +0.109 C ATOM 37 N LIG 1 -7.683 0.105 2.475 0.00 0.00 -0.213 NA ATOM 38 C LIG 1 -4.557 -0.046 0.708 0.00 0.00 +0.073 A ENDBRANCH 26 28 ENDBRANCH 5 26 TORSDOF 4