REMARK Name = BDB007235 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -6.993 1.268 0.192 0.00 0.00 +0.162 A ATOM 2 C LIG 1 -6.304 0.606 -0.832 0.00 0.00 +0.163 A ATOM 3 C LIG 1 -4.914 0.475 -0.796 0.00 0.00 +0.055 A ATOM 4 C LIG 1 -4.184 0.961 0.299 0.00 0.00 -0.015 A ATOM 5 C LIG 1 -2.675 0.776 0.387 0.00 0.00 +0.142 C ATOM 6 N LIG 1 -1.975 1.800 1.208 0.00 0.00 -0.260 N ATOM 7 C LIG 1 -2.683 2.533 2.177 0.00 0.00 +0.225 C ATOM 8 C LIG 1 -4.085 2.060 2.520 0.00 0.00 +0.132 C ATOM 9 O LIG 1 -2.246 3.504 2.801 0.00 0.00 -0.275 OA ATOM 10 C LIG 1 -4.869 1.596 1.336 0.00 0.00 -0.030 A ATOM 11 C LIG 1 -6.267 1.744 1.286 0.00 0.00 +0.053 A ENDROOT BRANCH 5 12 ATOM 12 C LIG 1 -2.307 -0.660 0.782 0.00 0.00 -0.022 A ATOM 13 C LIG 1 -2.155 -1.051 2.125 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -1.836 -2.373 2.454 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.669 -3.318 1.445 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -1.279 -4.943 1.851 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -1.815 -2.954 0.109 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.134 -1.634 -0.221 0.00 0.00 +0.007 A ENDBRANCH 5 12 BRANCH 6 19 ATOM 19 C LIG 1 -0.539 1.962 1.029 0.00 0.00 +0.037 A ATOM 20 C LIG 1 0.140 1.450 -0.084 0.00 0.00 +0.025 A ATOM 21 C LIG 1 1.535 1.586 -0.241 0.00 0.00 +0.025 A ATOM 22 C LIG 1 2.342 2.239 0.696 0.00 0.00 +0.030 A ATOM 23 C LIG 1 1.659 2.731 1.815 0.00 0.00 +0.025 A ATOM 24 C LIG 1 0.265 2.596 1.980 0.00 0.00 +0.025 A BRANCH 22 25 ATOM 25 N LIG 1 3.721 2.372 0.548 0.00 0.00 -0.333 N ATOM 26 C LIG 1 4.453 3.284 1.427 0.00 0.00 +0.129 C BRANCH 25 27 ATOM 27 C LIG 1 4.422 1.917 -0.661 0.00 0.00 +0.108 C BRANCH 27 28 ATOM 28 C LIG 1 4.741 0.406 -0.603 0.00 0.00 +0.006 C ATOM 29 C LIG 1 5.789 0.057 0.477 0.00 0.00 +0.006 C ATOM 30 C LIG 1 7.183 -0.166 -0.109 0.00 0.00 +0.021 C ATOM 31 C LIG 1 7.205 -1.314 -1.133 0.00 0.00 +0.076 C ATOM 32 C LIG 1 5.900 -1.415 -1.938 0.00 0.00 +0.021 C ATOM 33 C LIG 1 5.168 -0.078 -2.002 0.00 0.00 +0.006 C BRANCH 31 34 ATOM 34 N LIG 1 7.439 -2.576 -0.406 0.00 0.00 -0.192 NA ATOM 35 H LIG 1 6.708 -2.901 0.232 0.00 0.00 +0.148 HD BRANCH 34 36 ATOM 36 S LIG 1 8.234 -3.841 -1.168 0.00 0.00 +0.027 S ATOM 37 O LIG 1 7.947 -5.016 -0.376 0.00 0.00 -0.158 OA ATOM 38 O LIG 1 7.941 -3.785 -2.582 0.00 0.00 -0.158 OA ATOM 39 C LIG 1 9.940 -3.401 -0.908 0.00 0.00 +0.214 C ENDBRANCH 34 36 ENDBRANCH 31 34 ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 22 25 ENDBRANCH 6 19 BRANCH 1 41 ATOM 40 C LIG 1 -9.020 2.300 0.893 0.00 0.00 +0.277 C ATOM 41 O LIG 1 -8.351 1.371 0.051 0.00 0.00 -0.491 OA ENDBRANCH 1 41 BRANCH 2 42 ATOM 42 O LIG 1 -6.965 0.122 -1.933 0.00 0.00 -0.486 OA BRANCH 42 43 ATOM 43 C LIG 1 -7.401 -1.235 -1.727 0.00 0.00 +0.167 C ATOM 44 C LIG 1 -6.668 -2.121 -2.729 0.00 0.00 +0.051 C ATOM 45 C LIG 1 -8.906 -1.297 -1.968 0.00 0.00 +0.051 C ENDBRANCH 42 43 ENDBRANCH 2 42 TORSDOF 10