REMARK Name = BDB010649 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.327 -1.122 0.422 0.00 0.00 +0.201 A ATOM 2 N LIG 1 -0.520 -0.156 -0.150 0.00 0.00 -0.308 N ATOM 3 C LIG 1 -1.047 1.073 0.184 0.00 0.00 +0.115 A ATOM 4 C LIG 1 -2.104 0.760 1.028 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -2.885 1.667 1.634 0.00 0.00 -0.202 NA ATOM 6 C LIG 1 -2.545 2.927 1.349 0.00 0.00 +0.220 A ATOM 7 N LIG 1 -1.549 3.337 0.531 0.00 0.00 -0.221 NA ATOM 8 C LIG 1 -0.784 2.410 -0.087 0.00 0.00 +0.102 A ATOM 9 N LIG 1 -2.269 -0.585 1.156 0.00 0.00 -0.194 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 -2.751 -2.266 -1.716 0.00 0.00 +0.030 C ATOM 11 C LIG 1 -2.080 -3.173 -0.679 0.00 0.00 +0.102 C ATOM 12 N LIG 1 -1.098 -2.449 0.213 0.00 0.00 -0.293 N ATOM 13 C LIG 1 -0.885 -3.183 1.500 0.00 0.00 +0.136 C ATOM 14 C LIG 1 -1.086 -4.690 1.319 0.00 0.00 +0.179 C ATOM 15 O LIG 1 -2.423 -5.033 0.930 0.00 0.00 -0.373 OA ATOM 16 C LIG 1 -3.090 -3.991 0.180 0.00 0.00 +0.135 C ATOM 17 C LIG 1 -4.175 -4.686 -0.634 0.00 0.00 +0.040 C ENDBRANCH 1 12 BRANCH 6 18 ATOM 18 C LIG 1 -3.352 3.985 1.992 0.00 0.00 +0.287 A ATOM 19 O LIG 1 -2.994 5.261 1.692 0.00 0.00 -0.385 OA ATOM 20 C LIG 1 -3.873 6.022 2.397 0.00 0.00 +0.436 A ATOM 21 O LIG 1 -3.908 7.239 2.415 0.00 0.00 -0.221 OA ATOM 22 N LIG 1 -4.688 5.152 3.064 0.00 0.00 -0.208 N ATOM 23 H LIG 1 -5.448 5.411 3.678 0.00 0.00 +0.195 HD ATOM 24 N LIG 1 -4.357 3.860 2.808 0.00 0.00 -0.127 NA ENDBRANCH 6 18 BRANCH 8 25 ATOM 25 C LIG 1 0.219 2.919 -1.004 0.00 0.00 +0.022 A ATOM 26 C LIG 1 0.071 2.814 -2.394 0.00 0.00 +0.033 A ATOM 27 C LIG 1 1.060 3.315 -3.236 0.00 0.00 +0.060 A ATOM 28 CL LIG 1 0.908 3.173 -4.939 0.00 0.00 -0.082 Cl ATOM 29 C LIG 1 2.171 3.918 -2.668 0.00 0.00 +0.130 A ATOM 30 N LIG 1 2.348 4.054 -1.333 0.00 0.00 -0.261 NA ATOM 31 C LIG 1 1.361 3.571 -0.538 0.00 0.00 +0.120 A ENDBRANCH 8 25 BRANCH 2 32 ATOM 32 C LIG 1 0.660 -0.443 -0.945 0.00 0.00 +0.128 C BRANCH 32 33 ATOM 33 C LIG 1 1.883 -0.946 -0.148 0.00 0.00 +0.009 C ATOM 34 C LIG 1 2.258 0.006 1.004 0.00 0.00 +0.005 C ATOM 35 C LIG 1 3.732 -0.107 1.371 0.00 0.00 +0.003 C ATOM 36 C LIG 1 4.631 0.331 0.201 0.00 0.00 -0.014 C ATOM 37 C LIG 1 6.028 -0.271 0.358 0.00 0.00 +0.007 C ATOM 38 C LIG 1 4.021 -0.013 -1.171 0.00 0.00 +0.003 C ATOM 39 C LIG 1 3.072 -1.205 -1.097 0.00 0.00 +0.005 C ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 5