REMARK Name = BDB044885 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.086 -1.554 0.981 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -2.477 -1.723 0.407 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -2.156 -2.422 -0.254 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.510 -0.970 1.051 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -1.765 0.078 1.643 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.846 -1.216 0.230 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -3.940 -0.192 -0.926 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -3.743 -0.742 -2.359 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -2.257 -0.896 -2.753 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -1.774 0.189 -3.710 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -2.588 0.220 -5.001 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -4.066 -0.111 -4.793 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -4.508 0.151 -3.360 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.818 -2.416 0.128 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -4.731 -3.205 1.336 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -3.807 -3.142 1.642 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -6.304 -2.061 -0.101 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -7.033 -3.293 -0.182 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -6.736 -3.817 0.589 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -6.919 -1.205 1.018 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 -8.674 -0.054 -0.437 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -8.417 -0.886 0.821 0.00 0.00 -0.015 C ATOM 23 C LIG 1 -8.952 -0.141 2.048 0.00 0.00 +0.007 C ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 0.853 -0.497 1.348 0.00 0.00 -0.303 N ATOM 25 H LIG 1 0.458 0.271 1.882 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 2.207 -0.617 1.178 0.00 0.00 +0.217 C ATOM 27 O LIG 1 2.704 -1.675 0.795 0.00 0.00 -0.275 OA BRANCH 26 28 ATOM 28 C LIG 1 3.046 0.580 1.635 0.00 0.00 +0.088 C BRANCH 28 29 ATOM 29 C LIG 1 2.430 1.943 1.252 0.00 0.00 +0.048 C BRANCH 29 30 ATOM 30 C LIG 1 3.276 3.131 1.649 0.00 0.00 -0.047 A ATOM 31 C LIG 1 3.397 3.501 2.995 0.00 0.00 +0.003 A ATOM 32 C LIG 1 4.199 4.583 3.361 0.00 0.00 +0.000 A ATOM 33 C LIG 1 4.885 5.305 2.386 0.00 0.00 +0.000 A ATOM 34 C LIG 1 4.768 4.947 1.044 0.00 0.00 +0.000 A ATOM 35 C LIG 1 3.966 3.866 0.676 0.00 0.00 +0.003 A ENDBRANCH 29 30 ENDBRANCH 28 29 BRANCH 28 36 ATOM 36 C LIG 1 4.507 0.398 1.172 0.00 0.00 +0.109 C BRANCH 36 37 ATOM 37 C LIG 1 4.706 0.554 -0.332 0.00 0.00 +0.216 C ATOM 38 N LIG 1 6.017 0.608 -0.779 0.00 0.00 -0.299 N ATOM 39 C LIG 1 6.283 0.844 -2.199 0.00 0.00 +0.123 C ATOM 40 C LIG 1 7.531 1.720 -2.413 0.00 0.00 +0.103 C ATOM 41 N LIG 1 8.760 1.251 -1.739 0.00 0.00 -0.302 NA ATOM 42 C LIG 1 9.754 0.772 -2.696 0.00 0.00 +0.105 C ATOM 43 C LIG 1 8.484 0.227 -0.714 0.00 0.00 +0.103 C ATOM 44 C LIG 1 7.198 0.505 0.085 0.00 0.00 +0.123 C ATOM 45 O LIG 1 3.754 0.632 -1.109 0.00 0.00 -0.276 OA ENDBRANCH 36 37 ENDBRANCH 28 36 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 46 ATOM 46 C LIG 1 0.031 -2.836 1.826 0.00 0.00 +0.086 C BRANCH 46 47 ATOM 47 C LIG 1 0.211 -2.576 3.285 0.00 0.00 +0.038 A ATOM 48 N LIG 1 1.453 -2.582 3.864 0.00 0.00 -0.282 N ATOM 49 H LIG 1 2.349 -2.760 3.417 0.00 0.00 +0.189 HD ATOM 50 N LIG 1 1.432 -2.291 5.174 0.00 0.00 -0.182 NA ATOM 51 C LIG 1 0.136 -2.106 5.436 0.00 0.00 +0.134 A ATOM 52 C LIG 1 -0.672 -2.273 4.297 0.00 0.00 +0.044 A ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 18