REMARK Name = BDB044452 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.417 0.928 -0.106 0.00 0.00 -0.308 N ATOM 2 H LIG 1 0.455 0.648 -1.080 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.810 0.858 0.524 0.00 0.00 +0.233 C ATOM 4 O LIG 1 -0.945 0.906 1.746 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.014 0.722 -0.427 0.00 0.00 +0.156 C ATOM 6 C LIG 1 -2.224 2.001 -1.226 0.00 0.00 +0.038 C BRANCH 5 7 ATOM 7 N LIG 1 -3.182 0.405 0.383 0.00 0.00 -0.303 N ATOM 8 H LIG 1 -3.147 0.686 1.359 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 -4.274 -0.259 -0.120 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -4.342 -0.630 -1.291 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -5.365 -0.572 0.921 0.00 0.00 +0.166 C BRANCH 11 12 ATOM 12 N LIG 1 -6.615 -0.795 0.207 0.00 0.00 -0.269 N ATOM 13 H LIG 1 -6.624 -1.503 -0.516 0.00 0.00 +0.153 HD ATOM 14 C LIG 1 -7.469 0.234 -0.047 0.00 0.00 +0.401 C ATOM 15 O LIG 1 -7.409 1.338 0.471 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 -8.367 -0.170 -0.972 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 -9.409 0.728 -1.434 0.00 0.00 +0.107 C ATOM 18 C LIG 1 -10.357 1.111 -0.291 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -10.196 -0.088 -2.471 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -8.819 1.961 -2.128 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C LIG 1 -4.932 -1.808 1.724 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 -5.711 -1.973 3.008 0.00 0.00 -0.045 A ATOM 23 C LIG 1 -5.218 -1.442 4.208 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -5.943 -1.581 5.393 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -7.167 -2.247 5.389 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -7.669 -2.773 4.200 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -6.945 -2.636 3.015 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 11 21 ENDBRANCH 9 11 ENDBRANCH 5 7 ENDBRANCH 3 5 BRANCH 1 28 ATOM 28 C LIG 1 1.677 0.885 0.655 0.00 0.00 +0.102 C BRANCH 28 29 ATOM 29 C LIG 1 2.802 1.556 -0.178 0.00 0.00 +0.139 C BRANCH 29 30 ATOM 30 O LIG 1 2.372 2.896 -0.496 0.00 0.00 -0.390 OA ATOM 31 H LIG 1 1.413 2.848 -0.664 0.00 0.00 +0.210 HD ENDBRANCH 29 30 BRANCH 29 32 ATOM 32 C LIG 1 4.141 1.656 0.573 0.00 0.00 +0.073 C BRANCH 32 34 ATOM 33 C LIG 1 5.681 3.428 -0.313 0.00 0.00 +0.017 C ATOM 34 C LIG 1 5.273 2.148 -0.302 0.00 0.00 +0.010 C BRANCH 34 35 ATOM 35 C LIG 1 5.908 1.116 -1.181 0.00 0.00 +0.240 C ATOM 36 N LIG 1 7.252 1.290 -1.398 0.00 0.00 -0.311 N ATOM 37 H LIG 1 7.742 1.942 -0.798 0.00 0.00 +0.149 HD ATOM 38 O LIG 1 5.266 0.157 -1.593 0.00 0.00 -0.271 OA BRANCH 36 39 ATOM 39 C LIG 1 8.051 0.260 -2.038 0.00 0.00 +0.109 C BRANCH 39 40 ATOM 40 C LIG 1 9.309 0.821 -2.706 0.00 0.00 +0.054 C BRANCH 40 41 ATOM 41 C LIG 1 10.263 1.472 -1.732 0.00 0.00 -0.046 A ATOM 42 C LIG 1 11.027 0.692 -0.853 0.00 0.00 +0.004 A ATOM 43 C LIG 1 11.895 1.298 0.056 0.00 0.00 +0.000 A ATOM 44 C LIG 1 12.009 2.686 0.097 0.00 0.00 +0.000 A ATOM 45 C LIG 1 11.255 3.471 -0.774 0.00 0.00 +0.000 A ATOM 46 C LIG 1 10.387 2.868 -1.685 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 29 32 ENDBRANCH 28 29 BRANCH 28 47 ATOM 47 C LIG 1 1.981 -0.538 1.177 0.00 0.00 +0.028 C BRANCH 47 48 ATOM 48 C LIG 1 2.506 -1.581 0.163 0.00 0.00 -0.009 C ATOM 49 C LIG 1 2.938 -2.872 0.897 0.00 0.00 +0.003 C ATOM 50 C LIG 1 1.845 -3.934 0.893 0.00 0.00 +0.000 C ATOM 51 C LIG 1 1.479 -4.362 -0.528 0.00 0.00 +0.000 C ATOM 52 C LIG 1 1.700 -3.262 -1.566 0.00 0.00 +0.000 C ATOM 53 C LIG 1 1.497 -1.876 -0.964 0.00 0.00 +0.003 C ENDBRANCH 47 48 ENDBRANCH 28 47 ENDBRANCH 1 28 TORSDOF 19