REMARK Name = BDB061126 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.617 -0.062 0.611 0.00 0.00 +0.056 A ATOM 2 C LIG 1 -1.778 -1.470 0.683 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -0.703 -2.251 1.129 0.00 0.00 +0.026 A ATOM 4 C LIG 1 0.503 -1.651 1.496 0.00 0.00 +0.019 A ATOM 5 C LIG 1 0.649 -0.264 1.423 0.00 0.00 +0.027 A ATOM 6 C LIG 1 -0.408 0.532 0.980 0.00 0.00 +0.042 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -3.016 -2.031 0.278 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -3.610 -2.981 1.236 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -5.070 -3.303 0.819 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -5.332 -3.415 -0.640 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -6.028 -2.223 -1.132 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.063 -3.620 -1.369 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -2.945 -2.575 -1.104 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 1 15 ATOM 14 C LIG 1 -2.894 2.015 0.020 0.00 0.00 +0.250 C ATOM 15 N LIG 1 -2.750 0.658 0.174 0.00 0.00 -0.280 N ATOM 16 H LIG 1 -3.538 0.042 -0.017 0.00 0.00 +0.155 HD ATOM 17 O LIG 1 -2.060 2.886 0.237 0.00 0.00 -0.270 OA BRANCH 14 22 ATOM 18 C LIG 1 -6.953 1.940 -3.054 0.00 0.00 +0.048 C ATOM 19 C LIG 1 -6.209 2.404 -1.833 0.00 0.00 +0.006 A ATOM 20 C LIG 1 -4.889 2.001 -1.556 0.00 0.00 +0.059 A ATOM 21 CL LIG 1 -4.055 0.985 -2.688 0.00 0.00 -0.082 Cl ATOM 22 C LIG 1 -4.255 2.445 -0.384 0.00 0.00 +0.057 A ATOM 23 C LIG 1 -4.902 3.345 0.478 0.00 0.00 +0.040 A ATOM 24 C LIG 1 -6.181 3.810 0.184 0.00 0.00 +0.061 A ATOM 25 C LIG 1 -6.833 3.290 -0.944 0.00 0.00 +0.148 A ATOM 26 F LIG 1 -8.095 3.682 -1.186 0.00 0.00 -0.203 F BRANCH 24 27 ATOM 27 N LIG 1 -6.872 4.603 1.112 0.00 0.00 -0.356 N ATOM 28 H LIG 1 -7.672 5.083 0.704 0.00 0.00 +0.142 HD ATOM 29 H LIG 1 -6.283 5.222 1.661 0.00 0.00 +0.142 HD ENDBRANCH 24 27 ENDBRANCH 14 22 ENDBRANCH 1 15 BRANCH 5 30 ATOM 30 C LIG 1 1.884 0.339 1.819 0.00 0.00 -0.065 C ATOM 31 C LIG 1 2.923 0.828 2.176 0.00 0.00 -0.078 C BRANCH 31 32 ATOM 32 C LIG 1 4.188 1.398 2.639 0.00 0.00 +0.194 C BRANCH 32 33 ATOM 33 N LIG 1 5.272 0.891 1.834 0.00 0.00 -0.304 N ATOM 34 H LIG 1 5.095 0.736 0.852 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 6.565 0.923 2.290 0.00 0.00 +0.217 C ATOM 36 O LIG 1 6.873 1.350 3.398 0.00 0.00 -0.275 OA BRANCH 35 37 ATOM 37 C LIG 1 7.624 0.418 1.319 0.00 0.00 +0.077 C ATOM 38 C LIG 1 7.315 -0.985 0.787 0.00 0.00 +0.028 C ATOM 39 C LIG 1 8.388 -1.432 -0.209 0.00 0.00 +0.085 C ATOM 40 N LIG 1 8.607 -0.482 -1.307 0.00 0.00 -0.305 NA ATOM 41 C LIG 1 7.527 -0.501 -2.290 0.00 0.00 +0.104 C ATOM 42 C LIG 1 8.889 0.870 -0.808 0.00 0.00 +0.085 C ATOM 43 C LIG 1 7.836 1.403 0.167 0.00 0.00 +0.028 C ENDBRANCH 35 37 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 5 30 TORSDOF 8