REMARK Name = BDB043636 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.422 -0.238 1.067 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.479 -0.250 -0.087 0.00 0.00 -0.309 N ATOM 3 H LIG 1 -0.674 -1.174 -0.478 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.387 0.753 -0.326 0.00 0.00 +0.225 C ATOM 5 O LIG 1 -1.454 1.780 0.346 0.00 0.00 -0.275 OA BRANCH 4 6 ATOM 6 C LIG 1 -2.298 0.529 -1.506 0.00 0.00 +0.185 C BRANCH 6 7 ATOM 7 S LIG 1 -3.567 -0.724 -1.194 0.00 0.00 -0.027 S ATOM 8 O LIG 1 -2.778 -2.135 -0.825 0.00 0.00 -0.161 OA BRANCH 7 9 ATOM 9 C LIG 1 -4.239 0.003 0.323 0.00 0.00 +0.166 C BRANCH 9 10 ATOM 10 C LIG 1 -5.530 -0.679 0.711 0.00 0.00 +0.165 C ATOM 11 O LIG 1 -5.555 -1.820 1.186 0.00 0.00 -0.295 OA BRANCH 10 12 ATOM 12 C LIG 1 -6.826 0.102 0.484 0.00 0.00 +0.148 C BRANCH 12 13 ATOM 13 N LIG 1 -7.825 -0.862 0.044 0.00 0.00 -0.271 N ATOM 14 H LIG 1 -7.737 -1.832 0.335 0.00 0.00 +0.153 HD ATOM 15 C LIG 1 -8.972 -0.498 -0.585 0.00 0.00 +0.401 C ATOM 16 O LIG 1 -9.243 0.646 -0.910 0.00 0.00 -0.226 OA BRANCH 15 17 ATOM 17 O LIG 1 -9.736 -1.594 -0.772 0.00 0.00 -0.445 OA BRANCH 17 18 ATOM 18 C LIG 1 -11.038 -1.496 -1.404 0.00 0.00 +0.107 C ATOM 19 C LIG 1 -11.995 -0.637 -0.569 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -11.569 -2.937 -1.434 0.00 0.00 +0.055 C ATOM 21 C LIG 1 -10.925 -0.988 -2.846 0.00 0.00 +0.055 C ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 12 13 BRANCH 12 22 ATOM 22 C LIG 1 -7.257 0.805 1.781 0.00 0.00 +0.065 C BRANCH 22 23 ATOM 23 C LIG 1 -6.321 1.924 2.168 0.00 0.00 -0.045 A ATOM 24 C LIG 1 -6.376 3.153 1.498 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -5.473 4.169 1.814 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -4.511 3.965 2.801 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -4.453 2.747 3.478 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -5.357 1.732 3.167 0.00 0.00 +0.004 A ENDBRANCH 22 23 ENDBRANCH 12 22 ENDBRANCH 10 12 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 29 ATOM 29 C LIG 1 1.764 -0.926 0.717 0.00 0.00 +0.143 C BRANCH 29 30 ATOM 30 O LIG 1 1.518 -2.223 0.164 0.00 0.00 -0.389 OA ATOM 31 H LIG 1 2.390 -2.665 0.107 0.00 0.00 +0.210 HD ENDBRANCH 29 30 BRANCH 29 32 ATOM 32 C LIG 1 2.548 -0.095 -0.306 0.00 0.00 +0.129 C BRANCH 32 35 ATOM 33 N LIG 1 4.726 0.172 -1.314 0.00 0.00 -0.304 N ATOM 34 H LIG 1 4.451 1.147 -1.368 0.00 0.00 +0.149 HD ATOM 35 C LIG 1 3.952 -0.626 -0.498 0.00 0.00 +0.216 C ATOM 36 O LIG 1 4.349 -1.678 -0.005 0.00 0.00 -0.276 OA BRANCH 33 37 ATOM 37 C LIG 1 6.162 -0.082 -1.455 0.00 0.00 +0.162 C BRANCH 37 38 ATOM 38 C LIG 1 6.877 0.697 -0.329 0.00 0.00 +0.234 C ATOM 39 N LIG 1 8.122 0.219 0.016 0.00 0.00 -0.310 N ATOM 40 H LIG 1 8.494 -0.590 -0.464 0.00 0.00 +0.149 HD ATOM 41 O LIG 1 6.393 1.704 0.189 0.00 0.00 -0.274 OA BRANCH 39 42 ATOM 42 C LIG 1 8.985 0.936 0.930 0.00 0.00 +0.144 C BRANCH 42 43 ATOM 43 C LIG 1 9.770 1.994 0.222 0.00 0.00 +0.027 A ATOM 44 C LIG 1 9.373 3.318 0.098 0.00 0.00 +0.124 A ATOM 45 N LIG 1 10.093 4.219 -0.586 0.00 0.00 -0.218 NA ATOM 46 C LIG 1 11.223 3.802 -1.180 0.00 0.00 +0.128 A ATOM 47 C LIG 1 12.009 4.801 -1.970 0.00 0.00 +0.088 C ATOM 48 N LIG 1 11.684 2.542 -1.138 0.00 0.00 -0.240 NA ATOM 49 C LIG 1 10.942 1.669 -0.436 0.00 0.00 +0.121 A BRANCH 44 50 ATOM 50 N LIG 1 8.207 3.801 0.703 0.00 0.00 -0.343 N ATOM 51 H LIG 1 7.409 3.220 0.423 0.00 0.00 +0.144 HD ATOM 52 H LIG 1 8.275 3.737 1.712 0.00 0.00 +0.144 HD ENDBRANCH 44 50 ENDBRANCH 42 43 ENDBRANCH 39 42 ENDBRANCH 37 38 BRANCH 37 53 ATOM 53 C LIG 1 6.648 0.306 -2.876 0.00 0.00 +0.015 C ATOM 54 C LIG 1 6.666 1.824 -3.106 0.00 0.00 +0.010 C BRANCH 53 56 ATOM 55 C LIG 1 8.383 -0.261 -4.678 0.00 0.00 +0.004 C ATOM 56 C LIG 1 8.021 -0.323 -3.199 0.00 0.00 +0.002 C ENDBRANCH 53 56 ENDBRANCH 37 53 ENDBRANCH 33 37 ENDBRANCH 32 35 ENDBRANCH 29 32 ENDBRANCH 1 29 BRANCH 1 57 ATOM 57 C LIG 1 -0.291 -0.781 2.329 0.00 0.00 +0.028 C BRANCH 57 58 ATOM 58 C LIG 1 -0.687 -2.275 2.327 0.00 0.00 -0.009 C ATOM 59 C LIG 1 0.355 -3.139 3.062 0.00 0.00 +0.003 C ATOM 60 C LIG 1 -0.052 -4.610 3.096 0.00 0.00 +0.000 C ATOM 61 C LIG 1 -1.430 -4.798 3.724 0.00 0.00 +0.000 C ATOM 62 C LIG 1 -2.480 -3.932 3.039 0.00 0.00 +0.000 C ATOM 63 C LIG 1 -2.060 -2.464 3.000 0.00 0.00 +0.003 C ENDBRANCH 57 58 ENDBRANCH 1 57 TORSDOF 24