REMARK Name = BDB003781 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.308 -1.313 -0.413 0.00 0.00 -0.022 A ATOM 2 C LIG 1 1.411 -0.448 -1.074 0.00 0.00 +0.061 A ATOM 3 C LIG 1 0.092 -0.314 -0.584 0.00 0.00 +0.036 A ATOM 4 C LIG 1 -0.365 -1.014 0.537 0.00 0.00 +0.034 A ATOM 5 C LIG 1 0.537 -1.875 1.170 0.00 0.00 +0.023 A ATOM 6 C LIG 1 1.847 -2.025 0.707 0.00 0.00 +0.007 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 1.820 0.348 -2.291 0.00 0.00 +0.418 C ATOM 8 F LIG 1 0.813 1.088 -2.837 0.00 0.00 -0.166 F ATOM 9 F LIG 1 2.818 1.235 -2.021 0.00 0.00 -0.166 F ATOM 10 F LIG 1 2.281 -0.440 -3.303 0.00 0.00 -0.166 F ENDBRANCH 2 7 BRANCH 4 11 ATOM 11 N LIG 1 -1.662 -0.910 1.049 0.00 0.00 -0.284 N ATOM 12 H LIG 1 -1.872 -1.454 1.874 0.00 0.00 +0.155 HD BRANCH 11 13 ATOM 13 C LIG 1 -2.789 -0.176 0.696 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -3.855 -0.360 1.481 0.00 0.00 -0.177 NA ATOM 15 C LIG 1 -4.983 0.319 1.170 0.00 0.00 +0.247 A ATOM 16 O LIG 1 -5.981 0.178 2.103 0.00 0.00 -0.435 OA ATOM 17 C LIG 1 -7.103 -0.416 1.602 0.00 0.00 +0.143 A ATOM 18 C LIG 1 -7.905 0.207 0.653 0.00 0.00 +0.079 A ATOM 19 C LIG 1 -7.606 1.549 0.102 0.00 0.00 +0.254 C ATOM 20 N LIG 1 -6.292 1.950 -0.184 0.00 0.00 -0.265 N ATOM 21 C LIG 1 -6.141 3.180 -0.959 0.00 0.00 +0.139 C ATOM 22 O LIG 1 -8.579 2.253 -0.181 0.00 0.00 -0.270 OA ATOM 23 C LIG 1 -9.082 -0.435 0.233 0.00 0.00 +0.017 A ATOM 24 C LIG 1 -9.435 -1.683 0.751 0.00 0.00 +0.001 A ATOM 25 C LIG 1 -8.624 -2.295 1.704 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -7.462 -1.657 2.138 0.00 0.00 +0.047 A ATOM 27 C LIG 1 -5.113 1.201 0.114 0.00 0.00 +0.117 A ATOM 28 C LIG 1 -3.944 1.327 -0.610 0.00 0.00 +0.143 A ATOM 29 N LIG 1 -2.798 0.658 -0.350 0.00 0.00 -0.221 NA ENDBRANCH 11 13 ENDBRANCH 4 11 BRANCH 1 30 ATOM 30 C LIG 1 3.742 -1.537 -0.875 0.00 0.00 +0.120 C BRANCH 30 34 ATOM 31 N LIG 1 7.090 0.269 -0.847 0.00 0.00 -0.300 NA ATOM 32 C LIG 1 6.867 -1.157 -1.166 0.00 0.00 +0.100 C ATOM 33 C LIG 1 6.025 -1.926 -0.121 0.00 0.00 +0.100 C ATOM 34 N LIG 1 4.721 -1.313 0.203 0.00 0.00 -0.296 NA ATOM 35 C LIG 1 4.917 0.126 0.491 0.00 0.00 +0.100 C ATOM 36 C LIG 1 5.785 0.894 -0.539 0.00 0.00 +0.100 C BRANCH 31 38 ATOM 37 C LIG 1 8.571 1.855 0.380 0.00 0.00 +0.020 C ATOM 38 C LIG 1 8.072 0.421 0.237 0.00 0.00 +0.081 C ENDBRANCH 31 38 ENDBRANCH 30 34 ENDBRANCH 1 30 TORSDOF 6