REMARK Name = BDB032365 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.417 0.800 -0.086 0.00 0.00 +0.122 A ATOM 2 N LIG 1 -0.642 -0.283 0.103 0.00 0.00 -0.240 NA ATOM 3 C LIG 1 0.531 -0.130 0.766 0.00 0.00 +0.118 A ATOM 4 C LIG 1 1.015 1.076 1.263 0.00 0.00 -0.009 A ATOM 5 C LIG 1 0.202 2.203 1.072 0.00 0.00 -0.041 A ATOM 6 C LIG 1 0.600 3.567 1.561 0.00 0.00 +0.044 C ATOM 7 C LIG 1 -1.007 2.052 0.375 0.00 0.00 +0.047 A ENDROOT BRANCH 1 9 ATOM 8 C LIG 1 -3.834 1.051 0.021 0.00 0.00 +0.168 C ATOM 9 N LIG 1 -2.629 0.674 -0.784 0.00 0.00 -0.301 N ATOM 10 C LIG 1 -2.774 -0.604 -1.518 0.00 0.00 +0.129 C ATOM 11 C LIG 1 -3.194 -1.777 -0.621 0.00 0.00 +0.144 C ATOM 12 N LIG 1 -4.221 -1.403 0.327 0.00 0.00 -0.305 N ATOM 13 C LIG 1 -5.014 -2.207 1.100 0.00 0.00 +0.238 A ATOM 14 N LIG 1 -5.764 -1.432 1.867 0.00 0.00 -0.125 NA ATOM 15 N LIG 1 -5.449 -0.119 1.599 0.00 0.00 -0.132 NA ATOM 16 C LIG 1 -4.520 -0.114 0.668 0.00 0.00 +0.157 A BRANCH 13 17 ATOM 17 C LIG 1 -4.979 -3.686 1.038 0.00 0.00 +0.452 C ATOM 18 F LIG 1 -5.358 -4.143 -0.187 0.00 0.00 -0.163 F ATOM 19 F LIG 1 -3.724 -4.167 1.247 0.00 0.00 -0.163 F ATOM 20 F LIG 1 -5.786 -4.287 1.947 0.00 0.00 -0.163 F ENDBRANCH 13 17 BRANCH 8 21 ATOM 21 C LIG 1 -4.841 1.845 -0.854 0.00 0.00 +0.189 C BRANCH 21 23 ATOM 22 C LIG 1 -6.341 1.776 -2.678 0.00 0.00 +0.194 C ATOM 23 O LIG 1 -5.387 1.048 -1.917 0.00 0.00 -0.381 OA ENDBRANCH 21 23 ENDBRANCH 8 21 ENDBRANCH 1 9 BRANCH 4 24 ATOM 24 C LIG 1 2.316 1.140 2.028 0.00 0.00 +0.138 C BRANCH 24 25 ATOM 25 N LIG 1 3.245 0.058 1.704 0.00 0.00 -0.339 N ATOM 26 H LIG 1 3.792 -0.201 2.522 0.00 0.00 +0.146 HD BRANCH 25 27 ATOM 27 C LIG 1 4.082 0.106 0.568 0.00 0.00 +0.035 A ATOM 28 C LIG 1 5.078 -0.907 0.383 0.00 0.00 +0.008 A ATOM 29 C LIG 1 5.921 -0.877 -0.758 0.00 0.00 +0.023 A ATOM 30 C LIG 1 6.914 -1.882 -0.886 0.00 0.00 +0.124 A ATOM 31 N LIG 1 7.086 -2.871 0.007 0.00 0.00 -0.240 NA ATOM 32 C LIG 1 6.260 -2.902 1.063 0.00 0.00 +0.113 A ATOM 33 C LIG 1 5.726 0.139 -1.718 0.00 0.00 +0.012 A ATOM 34 C LIG 1 4.720 1.086 -1.570 0.00 0.00 +0.003 A ATOM 35 C LIG 1 5.266 -1.968 1.290 0.00 0.00 +0.030 A ATOM 36 C LIG 1 3.901 1.058 -0.446 0.00 0.00 +0.023 A BRANCH 30 37 ATOM 37 N LIG 1 7.788 -1.911 -1.986 0.00 0.00 -0.343 N ATOM 38 H LIG 1 8.307 -1.040 -2.026 0.00 0.00 +0.144 HD ATOM 39 H LIG 1 7.246 -2.011 -2.838 0.00 0.00 +0.144 HD ENDBRANCH 30 37 ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 4 24 TORSDOF 8