REMARK Name = BDB019516 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.823 -1.893 -1.981 0.00 0.00 -0.222 N ATOM 2 C LIG 1 -0.752 -0.608 -1.487 0.00 0.00 +0.075 A ATOM 3 C LIG 1 0.615 -0.301 -1.377 0.00 0.00 +0.017 A ATOM 4 C LIG 1 0.951 0.974 -0.862 0.00 0.00 +0.048 A ATOM 5 C LIG 1 -0.047 1.902 -0.518 0.00 0.00 +0.040 A ATOM 6 C LIG 1 -1.405 1.592 -0.638 0.00 0.00 +0.049 A ATOM 7 C LIG 1 1.351 -1.439 -1.870 0.00 0.00 -0.023 A ATOM 8 C LIG 1 2.824 -1.588 -2.021 0.00 0.00 +0.046 C ATOM 9 C LIG 1 -1.753 0.317 -1.123 0.00 0.00 +0.054 A ATOM 10 C LIG 1 0.424 -2.410 -2.194 0.00 0.00 +0.116 A ENDROOT BRANCH 6 11 ATOM 11 N LIG 1 -2.416 2.535 -0.266 0.00 0.00 -0.320 N ATOM 12 C LIG 1 -2.261 3.394 0.834 0.00 0.00 +0.109 A ATOM 13 C LIG 1 -3.222 4.265 1.200 0.00 0.00 +0.104 A ATOM 14 N LIG 1 -4.426 4.371 0.494 0.00 0.00 -0.345 N ATOM 15 C LIG 1 -4.593 3.506 -0.594 0.00 0.00 +0.104 A ATOM 16 C LIG 1 -3.634 2.633 -0.959 0.00 0.00 +0.109 A BRANCH 14 17 ATOM 17 C LIG 1 -5.491 5.302 0.913 0.00 0.00 +0.196 C BRANCH 17 18 ATOM 18 C LIG 1 -6.460 4.693 1.935 0.00 0.00 +0.264 C ATOM 19 F LIG 1 -5.796 4.303 3.056 0.00 0.00 -0.204 F ATOM 20 F LIG 1 -7.066 3.588 1.426 0.00 0.00 -0.204 F ATOM 21 C LIG 1 -7.540 5.675 2.346 0.00 0.00 +0.087 C ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 11 BRANCH 4 22 ATOM 22 C LIG 1 2.348 1.384 -0.632 0.00 0.00 +0.245 C ATOM 23 N LIG 1 3.012 0.646 0.315 0.00 0.00 -0.307 N ATOM 24 H LIG 1 2.518 -0.082 0.822 0.00 0.00 +0.149 HD ATOM 25 O LIG 1 2.810 2.353 -1.218 0.00 0.00 -0.270 OA BRANCH 23 26 ATOM 26 C LIG 1 4.331 0.990 0.803 0.00 0.00 +0.149 C BRANCH 26 27 ATOM 27 C LIG 1 5.241 -0.183 0.640 0.00 0.00 +0.075 A ATOM 28 C LIG 1 4.907 -1.412 1.423 0.00 0.00 +0.257 A ATOM 29 O LIG 1 3.892 -1.487 2.110 0.00 0.00 -0.267 OA ATOM 30 N LIG 1 5.782 -2.466 1.320 0.00 0.00 -0.326 N ATOM 31 H LIG 1 5.542 -3.285 1.865 0.00 0.00 +0.169 HD ATOM 32 C LIG 1 6.926 -2.459 0.557 0.00 0.00 +0.019 A ATOM 33 C LIG 1 7.777 -3.690 0.583 0.00 0.00 +0.063 C ATOM 34 C LIG 1 7.223 -1.362 -0.156 0.00 0.00 +0.067 A ATOM 35 C LIG 1 6.348 -0.211 -0.125 0.00 0.00 +0.132 A BRANCH 35 36 ATOM 36 O LIG 1 6.804 0.875 -0.840 0.00 0.00 -0.495 OA ATOM 37 C LIG 1 6.241 0.904 -2.154 0.00 0.00 +0.277 C ENDBRANCH 35 36 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 4 22 BRANCH 1 38 ATOM 38 S LIG 1 -2.249 -2.826 -2.079 0.00 0.00 +0.061 S ATOM 39 O LIG 1 -1.856 -4.075 -2.704 0.00 0.00 -0.152 OA ATOM 40 O LIG 1 -3.233 -1.956 -2.696 0.00 0.00 -0.152 OA BRANCH 38 41 ATOM 41 C LIG 1 -2.803 -3.244 -0.395 0.00 0.00 +0.112 C ATOM 42 C LIG 1 -3.967 -2.444 0.138 0.00 0.00 +0.034 C ATOM 43 C LIG 1 -4.192 -3.845 -0.375 0.00 0.00 +0.034 C BRANCH 41 44 ATOM 44 C LIG 1 -1.679 -3.757 0.453 0.00 0.00 +0.058 C BRANCH 44 46 ATOM 45 C LIG 1 -1.629 -3.611 2.966 0.00 0.00 +0.004 C ATOM 46 C LIG 1 -2.025 -4.224 1.843 0.00 0.00 -0.032 C ENDBRANCH 44 46 ENDBRANCH 41 44 ENDBRANCH 38 41 ENDBRANCH 1 38 TORSDOF 11