REMARK Name = BDB064269 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.058 0.933 -1.266 0.00 0.00 +0.221 A ATOM 2 N LIG 1 -1.237 0.598 -1.113 0.00 0.00 -0.211 NA ATOM 3 C LIG 1 -2.191 1.534 -1.362 0.00 0.00 +0.111 A ATOM 4 C LIG 1 -1.850 2.805 -1.778 0.00 0.00 +0.167 A ATOM 5 F LIG 1 -2.752 3.753 -2.061 0.00 0.00 -0.202 F ATOM 6 C LIG 1 -0.510 3.061 -1.913 0.00 0.00 +0.155 A ATOM 7 N LIG 1 0.453 2.152 -1.664 0.00 0.00 -0.220 NA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -3.586 1.079 -1.163 0.00 0.00 +0.005 A ATOM 9 C LIG 1 -4.597 1.954 -0.716 0.00 0.00 +0.027 A ATOM 10 C LIG 1 -5.909 1.473 -0.540 0.00 0.00 +0.041 A ATOM 11 C LIG 1 -6.250 0.147 -0.790 0.00 0.00 +0.080 A ATOM 12 N LIG 1 -7.577 -0.176 -0.574 0.00 0.00 -0.225 NA ATOM 13 C LIG 1 -8.242 0.875 -0.158 0.00 0.00 +0.159 A ATOM 14 C LIG 1 -5.245 -0.733 -1.228 0.00 0.00 +0.029 A ATOM 15 S LIG 1 -7.313 2.316 -0.014 0.00 0.00 -0.052 S ATOM 16 C LIG 1 -3.937 -0.261 -1.405 0.00 0.00 +0.012 A BRANCH 13 17 ATOM 17 N LIG 1 -9.559 0.893 0.148 0.00 0.00 -0.321 N ATOM 18 H LIG 1 -10.002 1.802 0.219 0.00 0.00 +0.148 HD BRANCH 17 19 ATOM 19 C LIG 1 -10.407 -0.220 -0.254 0.00 0.00 +0.072 C ATOM 20 C LIG 1 -10.337 -1.363 0.757 0.00 0.00 +0.022 C ATOM 21 C LIG 1 -11.255 -0.936 1.900 0.00 0.00 +0.002 C ATOM 22 C LIG 1 -12.251 0.053 1.298 0.00 0.00 +0.002 C ATOM 23 C LIG 1 -11.881 0.180 -0.178 0.00 0.00 +0.022 C ENDBRANCH 17 19 ENDBRANCH 13 17 ENDBRANCH 3 8 BRANCH 1 24 ATOM 24 N LIG 1 0.964 -0.071 -0.986 0.00 0.00 -0.268 N ATOM 25 H LIG 1 0.517 -0.922 -0.685 0.00 0.00 +0.156 HD BRANCH 24 29 ATOM 26 C LIG 1 5.091 -0.598 -0.949 0.00 0.00 -0.015 A ATOM 27 C LIG 1 4.162 -1.569 -0.603 0.00 0.00 +0.117 A ATOM 28 N LIG 1 2.820 -1.383 -0.622 0.00 0.00 -0.240 NA ATOM 29 C LIG 1 2.342 -0.176 -1.000 0.00 0.00 +0.125 A ATOM 30 C LIG 1 3.205 0.848 -1.369 0.00 0.00 +0.044 A ATOM 31 C LIG 1 4.585 0.637 -1.348 0.00 0.00 +0.010 A BRANCH 26 32 ATOM 32 C LIG 1 6.570 -0.884 -0.938 0.00 0.00 +0.121 C BRANCH 32 36 ATOM 33 N LIG 1 9.392 -0.904 2.106 0.00 0.00 -0.179 NA ATOM 34 C LIG 1 9.174 -2.225 1.459 0.00 0.00 +0.124 C ATOM 35 C LIG 1 8.385 -2.070 0.146 0.00 0.00 +0.102 C ATOM 36 N LIG 1 7.045 -1.472 0.322 0.00 0.00 -0.296 NA ATOM 37 C LIG 1 7.014 -0.523 1.458 0.00 0.00 +0.102 C ATOM 38 C LIG 1 8.369 0.128 1.796 0.00 0.00 +0.124 C BRANCH 33 40 ATOM 39 C LIG 1 11.575 -0.030 0.773 0.00 0.00 +0.215 C ATOM 40 S LIG 1 10.964 -0.393 2.408 0.00 0.00 +0.029 S ATOM 41 O LIG 1 10.896 0.855 3.138 0.00 0.00 -0.158 OA ATOM 42 O LIG 1 11.713 -1.523 2.913 0.00 0.00 -0.158 OA ENDBRANCH 33 40 ENDBRANCH 32 36 ENDBRANCH 26 32 ENDBRANCH 24 29 ENDBRANCH 1 24 TORSDOF 8