REMARK Name = BDB041551 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.770 0.079 -0.408 0.00 0.00 +0.124 A ATOM 2 N LIG 1 1.499 0.377 -0.082 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 0.667 -0.603 0.335 0.00 0.00 +0.130 A ATOM 4 C LIG 1 1.089 -1.924 0.421 0.00 0.00 +0.048 A ATOM 5 C LIG 1 2.400 -2.292 0.072 0.00 0.00 -0.030 A ATOM 6 C LIG 1 3.225 -1.239 -0.358 0.00 0.00 +0.048 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.643 -0.212 0.667 0.00 0.00 -0.248 N ATOM 8 C LIG 1 -1.691 -1.017 1.087 0.00 0.00 +0.253 C ATOM 9 O LIG 1 -1.752 -2.219 1.268 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 -2.841 -0.128 1.302 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -4.119 -0.454 1.718 0.00 0.00 +0.018 A ATOM 12 C LIG 1 -5.057 0.580 1.841 0.00 0.00 -0.032 A ATOM 13 C LIG 1 -4.661 1.910 1.556 0.00 0.00 +0.017 A ATOM 14 C LIG 1 -3.356 2.227 1.129 0.00 0.00 +0.061 A ATOM 15 C LIG 1 -2.454 1.176 1.008 0.00 0.00 -0.006 A ATOM 16 C LIG 1 -1.020 1.189 0.581 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 -2.947 3.642 0.817 0.00 0.00 +0.418 C ATOM 18 F LIG 1 -2.464 3.772 -0.449 0.00 0.00 -0.166 F ATOM 19 F LIG 1 -3.963 4.541 0.926 0.00 0.00 -0.166 F ATOM 20 F LIG 1 -1.960 4.086 1.641 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 -6.481 0.280 2.272 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 N LIG 1 -7.429 -0.021 1.197 0.00 0.00 -0.298 NA ATOM 23 C LIG 1 -7.743 1.101 0.313 0.00 0.00 +0.088 C ATOM 24 C LIG 1 -8.634 0.658 -0.859 0.00 0.00 +0.000 C ATOM 25 C LIG 1 -9.066 1.853 -1.708 0.00 0.00 +0.009 C ATOM 26 C LIG 1 -7.915 -0.392 -1.723 0.00 0.00 +0.006 C ATOM 27 C LIG 1 -6.876 -1.191 -0.936 0.00 0.00 +0.016 C ATOM 28 C LIG 1 -7.251 -1.315 0.539 0.00 0.00 +0.085 C ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 32 ATOM 29 N LIG 1 5.093 3.673 -0.620 0.00 0.00 -0.178 NA ATOM 30 C LIG 1 3.997 3.409 -1.627 0.00 0.00 +0.128 C ATOM 31 C LIG 1 2.963 2.389 -1.121 0.00 0.00 +0.123 C ATOM 32 N LIG 1 3.619 1.095 -0.851 0.00 0.00 -0.313 N ATOM 33 C LIG 1 4.944 1.184 -0.206 0.00 0.00 +0.123 C ATOM 34 C LIG 1 5.206 2.579 0.400 0.00 0.00 +0.128 C BRANCH 29 35 ATOM 35 S LIG 1 5.077 5.267 -0.008 0.00 0.00 +0.035 S ATOM 36 O LIG 1 5.049 6.145 -1.162 0.00 0.00 -0.158 OA ATOM 37 O LIG 1 4.023 5.327 0.981 0.00 0.00 -0.158 OA BRANCH 35 38 ATOM 38 C LIG 1 6.711 5.431 0.762 0.00 0.00 +0.212 C BRANCH 38 40 ATOM 39 C LIG 1 7.350 5.852 3.151 0.00 0.00 +0.005 C ATOM 40 C LIG 1 6.662 5.151 2.240 0.00 0.00 -0.011 C ENDBRANCH 38 40 ENDBRANCH 35 38 ENDBRANCH 29 35 ENDBRANCH 1 32 BRANCH 5 41 ATOM 41 C LIG 1 2.896 -3.845 0.118 0.00 0.00 +0.049 C ATOM 42 C LIG 1 2.623 -4.590 1.465 0.00 0.00 +0.174 C ATOM 43 O LIG 1 3.989 -4.350 1.900 0.00 0.00 -0.378 OA ATOM 44 C LIG 1 4.381 -4.092 0.529 0.00 0.00 +0.174 C BRANCH 41 45 ATOM 45 C LIG 1 2.402 -4.523 -1.173 0.00 0.00 +0.092 C BRANCH 45 46 ATOM 46 C LIG 1 2.867 -5.918 -1.409 0.00 0.00 +0.134 A ATOM 47 N LIG 1 3.772 -6.306 -2.365 0.00 0.00 -0.320 N ATOM 48 C LIG 1 4.460 -5.477 -3.318 0.00 0.00 +0.151 C ATOM 49 C LIG 1 3.899 -7.655 -2.242 0.00 0.00 +0.224 A ATOM 50 N LIG 1 3.117 -8.082 -1.280 0.00 0.00 -0.138 NA ATOM 51 N LIG 1 2.461 -6.992 -0.763 0.00 0.00 -0.135 NA ENDBRANCH 45 46 ENDBRANCH 41 45 ENDBRANCH 5 41 TORSDOF 11