REMARK Name = BDB033323 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.257 0.917 0.307 0.00 0.00 -0.300 NA ATOM 2 C LIG 1 2.074 1.656 -0.948 0.00 0.00 +0.085 C ATOM 3 C LIG 1 0.855 1.204 -1.755 0.00 0.00 +0.025 C ATOM 4 C LIG 1 -0.402 1.294 -0.879 0.00 0.00 +0.004 C ATOM 5 C LIG 1 -1.715 0.979 -1.620 0.00 0.00 +0.115 C ATOM 6 N LIG 1 -1.865 2.401 -1.848 0.00 0.00 -0.310 N ATOM 7 C LIG 1 -1.009 2.706 -0.722 0.00 0.00 +0.115 C ATOM 8 C LIG 1 -0.223 0.517 0.426 0.00 0.00 +0.025 C ATOM 9 C LIG 1 1.046 0.989 1.141 0.00 0.00 +0.085 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -3.135 2.998 -2.031 0.00 0.00 +0.187 A ATOM 11 C LIG 1 -4.166 2.953 -1.085 0.00 0.00 +0.280 A ATOM 12 N LIG 1 -5.372 3.510 -1.341 0.00 0.00 -0.106 NA ATOM 13 N LIG 1 -5.560 4.136 -2.523 0.00 0.00 -0.134 NA ATOM 14 C LIG 1 -4.538 4.167 -3.401 0.00 0.00 +0.247 A ATOM 15 N LIG 1 -3.328 3.623 -3.214 0.00 0.00 -0.214 NA BRANCH 11 16 ATOM 16 O LIG 1 -3.950 2.282 0.109 0.00 0.00 -0.434 OA BRANCH 16 17 ATOM 17 C LIG 1 -4.935 2.290 1.067 0.00 0.00 +0.143 A ATOM 18 C LIG 1 -5.372 1.062 1.590 0.00 0.00 +0.082 A ATOM 19 C LIG 1 -6.260 1.030 2.668 0.00 0.00 +0.055 A ATOM 20 C LIG 1 -6.752 2.226 3.175 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -7.615 2.201 4.199 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -6.343 3.451 2.656 0.00 0.00 +0.042 A ATOM 23 C LIG 1 -5.415 3.487 1.614 0.00 0.00 +0.050 A BRANCH 18 24 ATOM 24 C LIG 1 -4.758 -0.196 1.142 0.00 0.00 +0.251 C ATOM 25 N LIG 1 -5.466 -1.116 0.355 0.00 0.00 -0.292 N ATOM 26 O LIG 1 -3.606 -0.376 1.536 0.00 0.00 -0.270 OA BRANCH 25 27 ATOM 27 C LIG 1 -4.845 -2.445 0.131 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -3.600 -2.364 -0.753 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -4.574 -3.207 1.433 0.00 0.00 +0.028 C ENDBRANCH 25 27 BRANCH 25 30 ATOM 30 C LIG 1 -6.791 -0.913 -0.290 0.00 0.00 +0.070 C ATOM 31 C LIG 1 -6.940 0.394 -1.067 0.00 0.00 +0.028 C ATOM 32 C LIG 1 -7.961 -1.157 0.658 0.00 0.00 +0.028 C ENDBRANCH 25 30 ENDBRANCH 18 24 ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 6 10 BRANCH 1 33 ATOM 33 C LIG 1 2.725 -0.475 0.140 0.00 0.00 +0.116 C BRANCH 33 37 ATOM 34 C LIG 1 6.723 -1.710 0.426 0.00 0.00 +0.103 C ATOM 35 C LIG 1 6.429 -0.296 -0.106 0.00 0.00 +0.180 C ATOM 36 O LIG 1 5.095 0.087 0.206 0.00 0.00 -0.374 OA ATOM 37 C LIG 1 4.112 -0.647 -0.542 0.00 0.00 +0.132 C ATOM 38 C LIG 1 4.484 -2.141 -0.652 0.00 0.00 +0.034 C ATOM 39 C LIG 1 5.450 -2.569 0.450 0.00 0.00 +0.025 C BRANCH 34 40 ATOM 40 N LIG 1 7.753 -2.337 -0.441 0.00 0.00 -0.175 NA ATOM 41 H LIG 1 7.367 -2.840 -1.242 0.00 0.00 +0.149 HD BRANCH 40 42 ATOM 42 S LIG 1 8.916 -3.293 0.282 0.00 0.00 +0.095 S ATOM 43 O LIG 1 8.278 -4.058 1.324 0.00 0.00 -0.141 OA ATOM 44 O LIG 1 9.668 -3.904 -0.784 0.00 0.00 -0.141 OA BRANCH 42 45 ATOM 45 N LIG 1 9.836 -2.117 1.011 0.00 0.00 -0.180 NA ATOM 46 H LIG 1 9.406 -1.758 1.859 0.00 0.00 +0.149 HD BRANCH 45 48 ATOM 47 C LIG 1 11.547 -0.394 0.986 0.00 0.00 +0.022 C ATOM 48 C LIG 1 10.517 -1.141 0.156 0.00 0.00 +0.103 C ENDBRANCH 45 48 ENDBRANCH 42 45 ENDBRANCH 40 42 ENDBRANCH 34 40 ENDBRANCH 33 37 ENDBRANCH 1 33 TORSDOF 12