REMARK Name = BDB043619 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.409 1.810 -0.350 0.00 0.00 +0.159 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.967 1.248 0.121 0.00 0.00 -0.308 N ATOM 3 H LIG 1 2.135 2.243 0.016 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.736 0.765 -0.267 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.572 -0.405 -0.623 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.168 0.409 0.061 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 3.718 0.464 -1.399 0.00 0.00 +0.143 C BRANCH 7 8 ATOM 8 O LIG 1 4.112 1.796 -1.751 0.00 0.00 -0.389 OA ATOM 9 H LIG 1 5.010 1.941 -1.380 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 4.794 -0.574 -1.742 0.00 0.00 +0.129 C BRANCH 10 13 ATOM 11 N LIG 1 7.060 -1.291 -1.307 0.00 0.00 -0.315 N ATOM 12 H LIG 1 6.745 -2.178 -1.681 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 6.190 -0.226 -1.273 0.00 0.00 +0.216 C ATOM 14 O LIG 1 6.508 0.907 -0.921 0.00 0.00 -0.276 OA BRANCH 11 15 ATOM 15 C LIG 1 8.446 -1.183 -0.889 0.00 0.00 +0.107 C BRANCH 15 16 ATOM 16 C LIG 1 8.729 -2.011 0.378 0.00 0.00 +0.003 C ATOM 17 C LIG 1 7.905 -1.499 1.568 0.00 0.00 +0.009 C BRANCH 16 19 ATOM 18 C LIG 1 11.128 -2.643 -0.287 0.00 0.00 +0.004 C ATOM 19 C LIG 1 10.224 -1.994 0.754 0.00 0.00 +0.001 C ENDBRANCH 16 19 ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 10 13 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 20 ATOM 20 C LIG 1 4.171 0.858 1.142 0.00 0.00 +0.028 C BRANCH 20 21 ATOM 21 C LIG 1 3.759 0.664 2.621 0.00 0.00 -0.015 C ATOM 22 C LIG 1 3.409 -0.788 2.946 0.00 0.00 +0.007 C ATOM 23 C LIG 1 2.644 1.601 3.083 0.00 0.00 +0.007 C ENDBRANCH 20 21 ENDBRANCH 6 20 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 -1.676 1.078 -0.479 0.00 0.00 -0.304 N ATOM 25 H LIG 1 -1.740 0.550 -1.341 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 -2.264 0.446 0.603 0.00 0.00 +0.217 C ATOM 27 O LIG 1 -1.911 0.624 1.763 0.00 0.00 -0.275 OA BRANCH 26 28 ATOM 28 C LIG 1 -3.451 -0.439 0.225 0.00 0.00 +0.084 C BRANCH 28 29 ATOM 29 C LIG 1 -3.626 -1.505 1.334 0.00 0.00 +0.048 C BRANCH 29 30 ATOM 30 C LIG 1 -4.587 -2.641 1.026 0.00 0.00 -0.039 A ATOM 31 C LIG 1 -5.695 -2.977 1.864 0.00 0.00 -0.015 A ATOM 32 C LIG 1 -6.541 -4.049 1.472 0.00 0.00 -0.018 A ATOM 33 C LIG 1 -7.654 -4.400 2.254 0.00 0.00 +0.008 A ATOM 34 C LIG 1 -7.952 -3.716 3.430 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -7.137 -2.673 3.840 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -6.271 -4.767 0.299 0.00 0.00 +0.008 A ATOM 37 C LIG 1 -5.172 -4.456 -0.492 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -6.026 -2.311 3.071 0.00 0.00 +0.009 A ATOM 39 C LIG 1 -4.335 -3.409 -0.127 0.00 0.00 +0.004 A ENDBRANCH 29 30 ENDBRANCH 28 29 BRANCH 28 40 ATOM 40 C LIG 1 -4.672 0.491 0.042 0.00 0.00 +0.048 C BRANCH 40 41 ATOM 41 C LIG 1 -5.814 -0.085 -0.774 0.00 0.00 -0.039 A ATOM 42 C LIG 1 -5.741 -0.278 -2.184 0.00 0.00 -0.015 A ATOM 43 C LIG 1 -6.841 -0.878 -2.850 0.00 0.00 -0.018 A ATOM 44 C LIG 1 -6.791 -1.103 -4.236 0.00 0.00 +0.008 A ATOM 45 C LIG 1 -5.674 -0.736 -4.984 0.00 0.00 +0.001 A ATOM 46 C LIG 1 -4.596 -0.130 -4.355 0.00 0.00 +0.001 A ATOM 47 C LIG 1 -7.984 -1.244 -2.127 0.00 0.00 +0.008 A ATOM 48 C LIG 1 -8.062 -1.020 -0.757 0.00 0.00 +0.001 A ATOM 49 C LIG 1 -4.632 0.100 -2.978 0.00 0.00 +0.009 A ATOM 50 C LIG 1 -6.990 -0.440 -0.089 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 28 40 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 51 ATOM 51 C LIG 1 -0.387 2.885 0.750 0.00 0.00 +0.033 C BRANCH 51 52 ATOM 52 C LIG 1 -1.590 3.839 0.770 0.00 0.00 +0.024 C BRANCH 52 53 ATOM 53 C LIG 1 -1.855 4.589 -0.538 0.00 0.00 +0.121 C BRANCH 53 54 ATOM 54 N LIG 1 -0.725 5.369 -1.009 0.00 0.00 -0.353 N ATOM 55 C LIG 1 -0.053 5.162 -2.186 0.00 0.00 +0.085 A ATOM 56 C LIG 1 0.961 6.093 -2.264 0.00 0.00 +0.019 A ATOM 57 C LIG 1 0.885 6.901 -1.105 0.00 0.00 +0.019 A ATOM 58 C LIG 1 -0.172 6.438 -0.353 0.00 0.00 +0.085 A ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 1 51 TORSDOF 21