REMARK Name = BDB019484 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.250 -2.403 0.697 0.00 0.00 -0.222 N ATOM 2 C LIG 1 0.032 -1.075 0.444 0.00 0.00 +0.073 A ATOM 3 C LIG 1 -1.193 -0.468 0.113 0.00 0.00 +0.017 A ATOM 4 C LIG 1 -1.171 0.919 -0.173 0.00 0.00 +0.047 A ATOM 5 C LIG 1 0.037 1.636 -0.176 0.00 0.00 +0.022 A ATOM 6 C LIG 1 1.249 1.020 0.141 0.00 0.00 -0.015 A ATOM 7 C LIG 1 -2.199 -1.500 0.117 0.00 0.00 -0.023 A ATOM 8 C LIG 1 -3.644 -1.380 -0.219 0.00 0.00 +0.046 C ATOM 9 C LIG 1 1.242 -0.350 0.463 0.00 0.00 +0.036 A ATOM 10 C LIG 1 -1.571 -2.677 0.474 0.00 0.00 +0.116 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 2.508 1.786 0.149 0.00 0.00 -0.015 A ATOM 12 C LIG 1 3.366 1.755 1.259 0.00 0.00 +0.047 A ATOM 13 C LIG 1 4.557 2.480 1.259 0.00 0.00 +0.128 A ATOM 14 F LIG 1 5.340 2.424 2.347 0.00 0.00 -0.205 F ATOM 15 C LIG 1 4.942 3.250 0.162 0.00 0.00 +0.002 A ATOM 16 C LIG 1 4.087 3.295 -0.947 0.00 0.00 +0.008 A ATOM 17 C LIG 1 2.889 2.570 -0.953 0.00 0.00 +0.009 A BRANCH 15 18 ATOM 18 C LIG 1 6.226 4.045 0.191 0.00 0.00 +0.121 C BRANCH 18 19 ATOM 19 N LIG 1 7.092 3.807 -0.982 0.00 0.00 -0.304 NA ATOM 20 C LIG 1 7.676 2.463 -0.941 0.00 0.00 +0.104 C ATOM 21 C LIG 1 8.161 4.807 -1.020 0.00 0.00 +0.104 C ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 6 11 BRANCH 4 22 ATOM 22 C LIG 1 -2.395 1.678 -0.484 0.00 0.00 +0.245 C ATOM 23 N LIG 1 -3.306 1.752 0.539 0.00 0.00 -0.307 N ATOM 24 H LIG 1 -3.099 1.319 1.432 0.00 0.00 +0.149 HD ATOM 25 O LIG 1 -2.507 2.234 -1.569 0.00 0.00 -0.270 OA BRANCH 23 26 ATOM 26 C LIG 1 -4.511 2.549 0.455 0.00 0.00 +0.145 C BRANCH 26 27 ATOM 27 C LIG 1 -5.702 1.641 0.505 0.00 0.00 +0.037 A ATOM 28 C LIG 1 -6.093 1.194 1.882 0.00 0.00 +0.254 A ATOM 29 O LIG 1 -5.449 1.510 2.878 0.00 0.00 -0.268 OA ATOM 30 N LIG 1 -7.203 0.394 1.977 0.00 0.00 -0.326 N ATOM 31 H LIG 1 -7.448 0.104 2.916 0.00 0.00 +0.169 HD ATOM 32 C LIG 1 -7.957 -0.019 0.908 0.00 0.00 +0.016 A ATOM 33 C LIG 1 -9.137 -0.892 1.202 0.00 0.00 +0.063 C ATOM 34 C LIG 1 -7.606 0.372 -0.326 0.00 0.00 +0.024 A ATOM 35 C LIG 1 -6.448 1.226 -0.544 0.00 0.00 -0.039 A ATOM 36 C LIG 1 -6.178 1.561 -1.986 0.00 0.00 +0.044 C ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 4 22 BRANCH 1 37 ATOM 37 S LIG 1 0.914 -3.616 1.000 0.00 0.00 +0.061 S ATOM 38 O LIG 1 1.863 -2.993 1.903 0.00 0.00 -0.152 OA ATOM 39 O LIG 1 0.146 -4.780 1.403 0.00 0.00 -0.152 OA BRANCH 37 40 ATOM 40 C LIG 1 1.796 -4.062 -0.521 0.00 0.00 +0.112 C ATOM 41 C LIG 1 1.413 -3.352 -1.798 0.00 0.00 +0.034 C ATOM 42 C LIG 1 0.940 -4.760 -1.556 0.00 0.00 +0.034 C BRANCH 40 43 ATOM 43 C LIG 1 3.205 -4.499 -0.264 0.00 0.00 +0.058 C BRANCH 43 45 ATOM 44 C LIG 1 3.820 -6.014 1.642 0.00 0.00 +0.004 C ATOM 45 C LIG 1 3.344 -5.839 0.402 0.00 0.00 -0.032 C ENDBRANCH 43 45 ENDBRANCH 40 43 ENDBRANCH 37 40 ENDBRANCH 1 37 TORSDOF 10