REMARK Name = BDB030475 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.227 -0.394 1.076 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -0.349 -1.661 0.983 0.00 0.00 +0.256 A ATOM 3 O LIG 1 0.003 -2.619 1.668 0.00 0.00 -0.267 OA ATOM 4 C LIG 1 -1.464 -1.821 -0.013 0.00 0.00 +0.036 A ATOM 5 C LIG 1 -1.956 -3.230 -0.185 0.00 0.00 +0.051 C ATOM 6 C LIG 1 -1.935 -0.750 -0.692 0.00 0.00 +0.053 A ATOM 7 C LIG 1 -1.317 0.551 -0.460 0.00 0.00 +0.074 A ATOM 8 C LIG 1 -0.275 0.686 0.371 0.00 0.00 +0.104 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -1.787 1.772 -1.167 0.00 0.00 +0.247 C ATOM 10 N LIG 1 -2.360 2.770 -0.419 0.00 0.00 -0.308 N ATOM 11 H LIG 1 -2.724 3.528 -0.987 0.00 0.00 +0.149 HD ATOM 12 O LIG 1 -1.698 1.863 -2.389 0.00 0.00 -0.270 OA BRANCH 10 13 ATOM 13 C LIG 1 -2.810 2.666 0.933 0.00 0.00 +0.073 C ATOM 14 C LIG 1 -3.219 3.906 1.681 0.00 0.00 +0.024 C ATOM 15 C LIG 1 -1.971 3.171 2.075 0.00 0.00 +0.024 C ENDBRANCH 10 13 ENDBRANCH 7 9 BRANCH 6 16 ATOM 16 N LIG 1 -2.955 -0.832 -1.640 0.00 0.00 -0.311 N ATOM 17 H LIG 1 -2.769 -0.220 -2.448 0.00 0.00 +0.152 HD BRANCH 16 18 ATOM 18 C LIG 1 -4.335 -0.692 -1.304 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -5.248 -0.334 -2.311 0.00 0.00 +0.145 A ATOM 20 F LIG 1 -4.790 -0.061 -3.544 0.00 0.00 -0.204 F ATOM 21 C LIG 1 -6.616 -0.230 -2.070 0.00 0.00 +0.054 A ATOM 22 C LIG 1 -7.100 -0.515 -0.798 0.00 0.00 +0.016 A ATOM 23 I LIG 1 -9.136 -0.371 -0.410 0.00 0.00 -0.044 I ATOM 24 C LIG 1 -6.225 -0.905 0.217 0.00 0.00 +0.016 A ATOM 25 C LIG 1 -4.850 -1.003 -0.038 0.00 0.00 +0.027 A ENDBRANCH 16 18 ENDBRANCH 6 16 BRANCH 1 26 ATOM 26 C LIG 1 1.351 -0.202 1.995 0.00 0.00 +0.163 C BRANCH 26 30 ATOM 27 C LIG 1 4.468 -0.125 -0.162 0.00 0.00 +0.175 A ATOM 28 C LIG 1 3.323 -0.596 0.472 0.00 0.00 +0.169 A ATOM 29 F LIG 1 2.907 -1.855 0.271 0.00 0.00 -0.201 F ATOM 30 C LIG 1 2.607 0.264 1.305 0.00 0.00 +0.012 A ATOM 31 C LIG 1 3.093 1.568 1.475 0.00 0.00 +0.028 A ATOM 32 C LIG 1 4.249 1.946 0.800 0.00 0.00 +0.113 A ATOM 33 N LIG 1 4.944 1.129 -0.018 0.00 0.00 -0.236 NA BRANCH 27 34 ATOM 34 N LIG 1 5.286 -0.972 -0.959 0.00 0.00 -0.187 N ATOM 35 H LIG 1 4.721 -1.681 -1.429 0.00 0.00 +0.176 HD BRANCH 34 36 ATOM 36 S LIG 1 6.402 -1.821 -0.041 0.00 0.00 +0.110 S ATOM 37 O LIG 1 7.087 -0.971 0.902 0.00 0.00 -0.138 OA ATOM 38 O LIG 1 5.782 -3.059 0.361 0.00 0.00 -0.138 OA BRANCH 36 40 ATOM 39 C LIG 1 8.266 -1.091 -1.809 0.00 0.00 +0.129 C ATOM 40 N LIG 1 7.493 -2.217 -1.259 0.00 0.00 -0.180 NA ATOM 41 H LIG 1 8.097 -2.965 -0.915 0.00 0.00 +0.149 HD ENDBRANCH 36 40 ENDBRANCH 34 36 ENDBRANCH 27 34 ENDBRANCH 26 30 ENDBRANCH 1 26 TORSDOF 9