REMARK Name = BDB030391 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.093 -1.385 0.957 0.00 0.00 -0.004 A ATOM 2 C LIG 1 0.466 -0.151 1.137 0.00 0.00 +0.164 A ATOM 3 F LIG 1 1.085 0.809 1.839 0.00 0.00 -0.202 F ATOM 4 C LIG 1 -0.794 0.112 0.596 0.00 0.00 +0.180 A ATOM 5 F LIG 1 -1.301 1.342 0.769 0.00 0.00 -0.200 F ATOM 6 C LIG 1 -1.489 -0.851 -0.151 0.00 0.00 +0.082 A ATOM 7 C LIG 1 -0.857 -2.106 -0.318 0.00 0.00 +0.063 A ATOM 8 C LIG 1 0.423 -2.364 0.214 0.00 0.00 +0.022 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -1.539 -3.170 -1.099 0.00 0.00 +0.269 C ATOM 10 N LIG 1 -1.544 -4.420 -0.517 0.00 0.00 -0.191 N ATOM 11 H LIG 1 -0.923 -4.663 0.244 0.00 0.00 +0.183 HD ATOM 12 O LIG 1 -2.063 -2.879 -2.169 0.00 0.00 -0.268 OA BRANCH 10 13 ATOM 13 O LIG 1 -1.846 -5.485 -1.400 0.00 0.00 -0.283 OA ATOM 14 C LIG 1 -3.223 -5.823 -1.246 0.00 0.00 +0.226 C ENDBRANCH 10 13 ENDBRANCH 7 9 BRANCH 6 15 ATOM 15 N LIG 1 -2.784 -0.645 -0.673 0.00 0.00 -0.309 N ATOM 16 H LIG 1 -2.953 -1.151 -1.552 0.00 0.00 +0.152 HD BRANCH 15 17 ATOM 17 C LIG 1 -3.863 0.176 -0.297 0.00 0.00 +0.067 A ATOM 18 C LIG 1 -4.833 0.512 -1.252 0.00 0.00 +0.145 A ATOM 19 F LIG 1 -4.725 0.024 -2.499 0.00 0.00 -0.204 F ATOM 20 C LIG 1 -5.919 1.334 -0.951 0.00 0.00 +0.044 A ATOM 21 C LIG 1 -6.081 1.869 0.333 0.00 0.00 -0.041 A ATOM 22 C LIG 1 -5.117 1.524 1.295 0.00 0.00 +0.006 A ATOM 23 C LIG 1 -4.027 0.697 0.986 0.00 0.00 +0.026 A BRANCH 21 24 ATOM 24 C LIG 1 -7.256 2.750 0.677 0.00 0.00 +0.019 C ATOM 25 C LIG 1 -7.517 4.008 -0.117 0.00 0.00 +0.009 C ATOM 26 C LIG 1 -7.028 4.110 1.295 0.00 0.00 +0.009 C ENDBRANCH 21 24 ENDBRANCH 15 17 ENDBRANCH 6 15 BRANCH 1 27 ATOM 27 C LIG 1 2.475 -1.633 1.511 0.00 0.00 +0.076 C BRANCH 27 31 ATOM 28 C LIG 1 5.222 0.411 -0.178 0.00 0.00 +0.084 A ATOM 29 C LIG 1 4.209 0.012 0.699 0.00 0.00 +0.149 A ATOM 30 F LIG 1 3.834 0.851 1.678 0.00 0.00 -0.203 F ATOM 31 C LIG 1 3.582 -1.231 0.569 0.00 0.00 -0.006 A ATOM 32 C LIG 1 3.998 -2.081 -0.468 0.00 0.00 +0.007 A ATOM 33 C LIG 1 5.018 -1.690 -1.341 0.00 0.00 +0.002 A ATOM 34 C LIG 1 5.633 -0.446 -1.196 0.00 0.00 +0.027 A BRANCH 28 35 ATOM 35 N LIG 1 5.879 1.679 0.017 0.00 0.00 -0.204 N ATOM 36 H LIG 1 5.279 2.282 0.585 0.00 0.00 +0.175 HD BRANCH 35 37 ATOM 37 S LIG 1 7.347 1.562 0.846 0.00 0.00 +0.109 S ATOM 38 O LIG 1 8.202 0.585 0.219 0.00 0.00 -0.138 OA ATOM 39 O LIG 1 7.037 1.546 2.254 0.00 0.00 -0.138 OA BRANCH 37 41 ATOM 40 C LIG 1 8.241 3.412 -0.883 0.00 0.00 +0.129 C ATOM 41 N LIG 1 7.939 3.084 0.507 0.00 0.00 -0.180 NA ATOM 42 H LIG 1 7.509 3.812 1.071 0.00 0.00 +0.149 HD ENDBRANCH 37 41 ENDBRANCH 35 37 ENDBRANCH 28 35 ENDBRANCH 27 31 ENDBRANCH 1 27 TORSDOF 10