REMARK Name = BDB043502 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.839 -1.620 0.233 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.167 -2.321 0.859 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.095 -3.089 1.469 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.641 -0.919 -0.760 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -2.244 -1.818 0.836 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 N LIG 1 -3.050 -0.662 0.440 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -3.212 -0.570 -0.557 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -2.971 0.513 1.166 0.00 0.00 +0.233 C ATOM 9 O LIG 1 -2.390 0.588 2.248 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -3.649 1.717 0.491 0.00 0.00 +0.167 C BRANCH 10 11 ATOM 11 N LIG 1 -4.301 2.485 1.575 0.00 0.00 -0.168 NA ATOM 12 H LIG 1 -3.739 3.210 2.012 0.00 0.00 +0.150 HD BRANCH 11 13 ATOM 13 S LIG 1 -5.894 2.896 1.412 0.00 0.00 +0.098 S ATOM 14 O LIG 1 -6.581 1.900 0.629 0.00 0.00 -0.141 OA ATOM 15 O LIG 1 -5.947 4.303 1.103 0.00 0.00 -0.141 OA BRANCH 13 16 ATOM 16 N LIG 1 -6.366 2.708 3.021 0.00 0.00 -0.162 NA ATOM 17 C LIG 1 -7.758 3.196 3.300 0.00 0.00 +0.138 C ATOM 18 C LIG 1 -8.728 2.020 3.443 0.00 0.00 +0.177 C ATOM 19 O LIG 1 -8.406 1.166 4.551 0.00 0.00 -0.377 OA ATOM 20 C LIG 1 -7.001 1.125 4.838 0.00 0.00 +0.177 C ATOM 21 C LIG 1 -6.127 1.343 3.599 0.00 0.00 +0.138 C ENDBRANCH 13 16 ENDBRANCH 11 13 ENDBRANCH 10 11 BRANCH 10 22 ATOM 22 C LIG 1 -2.578 2.534 -0.242 0.00 0.00 +0.065 C BRANCH 22 23 ATOM 23 C LIG 1 -3.152 3.360 -1.370 0.00 0.00 -0.045 A ATOM 24 C LIG 1 -3.285 2.806 -2.654 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -3.835 3.556 -3.693 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -4.270 4.859 -3.459 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -4.144 5.416 -2.188 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -3.587 4.671 -1.148 0.00 0.00 +0.004 A ENDBRANCH 22 23 ENDBRANCH 10 22 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 29 ATOM 29 C LIG 1 -2.831 -3.131 0.300 0.00 0.00 +0.058 C BRANCH 29 31 ATOM 30 C LIG 1 -4.431 -4.553 1.625 0.00 0.00 +0.004 C ATOM 31 C LIG 1 -4.173 -3.456 0.901 0.00 0.00 -0.032 C ENDBRANCH 29 31 ENDBRANCH 5 29 ENDBRANCH 1 5 BRANCH 2 32 ATOM 32 C LIG 1 1.534 -2.365 0.303 0.00 0.00 +0.112 C BRANCH 32 33 ATOM 33 C LIG 1 2.530 -2.654 1.456 0.00 0.00 +0.060 C BRANCH 33 34 ATOM 34 C LIG 1 3.699 -1.692 1.518 0.00 0.00 -0.046 A ATOM 35 C LIG 1 3.485 -0.318 1.704 0.00 0.00 +0.004 A ATOM 36 C LIG 1 4.564 0.565 1.761 0.00 0.00 +0.000 A ATOM 37 C LIG 1 5.868 0.086 1.641 0.00 0.00 +0.000 A ATOM 38 C LIG 1 6.093 -1.278 1.468 0.00 0.00 +0.000 A ATOM 39 C LIG 1 5.015 -2.163 1.417 0.00 0.00 +0.004 A ENDBRANCH 33 34 ENDBRANCH 32 33 BRANCH 32 40 ATOM 40 C LIG 1 1.574 -3.405 -0.848 0.00 0.00 +0.213 C BRANCH 40 41 ATOM 41 C LIG 1 2.871 -3.408 -1.674 0.00 0.00 +0.349 C ATOM 42 F LIG 1 3.942 -3.669 -0.873 0.00 0.00 -0.192 F ATOM 43 F LIG 1 2.800 -4.483 -2.525 0.00 0.00 -0.192 F BRANCH 41 44 ATOM 44 C LIG 1 3.025 -2.091 -2.450 0.00 0.00 +0.285 C ATOM 45 N LIG 1 3.879 -1.174 -1.870 0.00 0.00 -0.309 N ATOM 46 H LIG 1 4.585 -1.530 -1.229 0.00 0.00 +0.149 HD ATOM 47 O LIG 1 2.390 -1.847 -3.476 0.00 0.00 -0.269 OA BRANCH 45 48 ATOM 48 C LIG 1 4.194 0.087 -2.515 0.00 0.00 +0.119 C BRANCH 48 49 ATOM 49 C LIG 1 5.346 -0.052 -3.529 0.00 0.00 +0.103 C BRANCH 49 50 ATOM 50 N LIG 1 6.577 -0.632 -2.946 0.00 0.00 -0.297 NA ATOM 51 C LIG 1 7.478 -1.089 -4.032 0.00 0.00 +0.112 C ATOM 52 C LIG 1 8.953 -1.111 -3.601 0.00 0.00 +0.175 C ATOM 53 O LIG 1 9.447 0.195 -3.273 0.00 0.00 -0.377 OA ATOM 54 C LIG 1 8.435 1.061 -2.743 0.00 0.00 +0.175 C ATOM 55 C LIG 1 7.290 0.305 -2.050 0.00 0.00 +0.112 C ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 45 48 ENDBRANCH 41 44 ENDBRANCH 40 41 BRANCH 40 56 ATOM 56 O LIG 1 1.291 -4.717 -0.290 0.00 0.00 -0.383 OA ATOM 57 H LIG 1 1.523 -5.366 -0.984 0.00 0.00 +0.210 HD ENDBRANCH 40 56 ENDBRANCH 32 40 ENDBRANCH 2 32 TORSDOF 20