REMARK Name = BDB035678 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.240 -1.320 0.238 0.00 0.00 -0.263 N ATOM 2 C LIG 1 0.552 -0.177 -0.183 0.00 0.00 +0.251 C ATOM 3 O LIG 1 0.958 0.910 -0.552 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -0.881 -0.481 -0.088 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -1.958 0.322 -0.414 0.00 0.00 +0.026 A ATOM 6 C LIG 1 -3.239 -0.206 -0.224 0.00 0.00 +0.038 A ATOM 7 C LIG 1 -3.405 -1.525 0.260 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -2.293 -2.328 0.588 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -1.029 -1.774 0.403 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.321 -2.371 0.652 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 4.934 -0.613 -0.152 0.00 0.00 -0.031 A ATOM 12 C LIG 1 3.525 -0.506 -0.209 0.00 0.00 +0.028 A ATOM 13 C LIG 1 2.651 -1.484 0.295 0.00 0.00 +0.037 A ATOM 14 C LIG 1 3.218 -2.631 0.860 0.00 0.00 +0.023 A ATOM 15 C LIG 1 4.603 -2.777 0.942 0.00 0.00 +0.002 A ATOM 16 C LIG 1 5.442 -1.779 0.450 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 5.918 0.540 -0.724 0.00 0.00 +0.073 C ATOM 18 C LIG 1 7.076 0.020 -1.675 0.00 0.00 +0.089 C ATOM 19 S LIG 1 7.008 1.553 -2.657 0.00 0.00 -0.158 S ATOM 20 C LIG 1 5.367 1.454 -1.885 0.00 0.00 +0.089 C BRANCH 17 23 ATOM 21 C LIG 1 4.618 2.947 1.090 0.00 0.00 +0.151 C ATOM 22 N LIG 1 5.909 2.341 1.260 0.00 0.00 -0.320 N ATOM 23 C LIG 1 6.498 1.344 0.530 0.00 0.00 +0.145 A ATOM 24 N LIG 1 7.666 1.058 1.073 0.00 0.00 -0.134 NA ATOM 25 N LIG 1 7.858 1.894 2.145 0.00 0.00 -0.138 NA ATOM 26 C LIG 1 6.797 2.658 2.244 0.00 0.00 +0.224 A ENDBRANCH 17 23 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 27 ATOM 27 C LIG 1 -2.457 -3.737 1.092 0.00 0.00 +0.418 C ATOM 28 F LIG 1 -1.998 -4.657 0.203 0.00 0.00 -0.166 F ATOM 29 F LIG 1 -3.748 -4.071 1.358 0.00 0.00 -0.166 F ATOM 30 F LIG 1 -1.766 -3.953 2.244 0.00 0.00 -0.166 F ENDBRANCH 8 27 BRANCH 6 31 ATOM 31 C LIG 1 -4.407 0.642 -0.585 0.00 0.00 +0.245 C ATOM 32 N LIG 1 -5.548 0.466 0.175 0.00 0.00 -0.306 N ATOM 33 H LIG 1 -5.480 -0.104 1.009 0.00 0.00 +0.150 HD ATOM 34 O LIG 1 -4.304 1.453 -1.497 0.00 0.00 -0.270 OA BRANCH 32 35 ATOM 35 C LIG 1 -6.798 1.248 -0.044 0.00 0.00 +0.032 C ATOM 36 C LIG 1 -7.455 1.039 -1.440 0.00 0.00 +0.025 C ATOM 37 C LIG 1 -8.262 -0.123 -0.830 0.00 0.00 +0.004 C ATOM 38 C LIG 1 -8.049 0.530 0.549 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -6.618 2.681 0.428 0.00 0.00 +0.031 C ENDBRANCH 32 35 ENDBRANCH 6 31 TORSDOF 6