REMARK Name = BDB043288 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.105 -1.663 0.923 0.00 0.00 -0.282 N ATOM 2 H LIG 1 -1.996 -1.291 -0.009 0.00 0.00 +0.152 HD ATOM 3 C LIG 1 -2.931 -1.021 1.813 0.00 0.00 +0.219 C ATOM 4 O LIG 1 -2.944 -1.283 3.012 0.00 0.00 -0.275 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -3.834 0.053 1.216 0.00 0.00 +0.084 C BRANCH 5 6 ATOM 6 C LIG 1 -2.947 1.258 0.833 0.00 0.00 +0.048 C BRANCH 6 7 ATOM 7 C LIG 1 -3.693 2.498 0.376 0.00 0.00 -0.039 A ATOM 8 C LIG 1 -3.555 3.063 -0.929 0.00 0.00 -0.015 A ATOM 9 C LIG 1 -4.309 4.224 -1.247 0.00 0.00 -0.018 A ATOM 10 C LIG 1 -4.212 4.807 -2.521 0.00 0.00 +0.008 A ATOM 11 C LIG 1 -3.380 4.267 -3.499 0.00 0.00 +0.001 A ATOM 12 C LIG 1 -2.632 3.135 -3.212 0.00 0.00 +0.001 A ATOM 13 C LIG 1 -5.159 4.797 -0.291 0.00 0.00 +0.008 A ATOM 14 C LIG 1 -5.278 4.247 0.979 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -2.718 2.544 -1.948 0.00 0.00 +0.009 A ATOM 16 C LIG 1 -4.548 3.112 1.311 0.00 0.00 +0.004 A ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 17 ATOM 17 C LIG 1 -4.655 -0.545 0.053 0.00 0.00 +0.048 C BRANCH 17 18 ATOM 18 C LIG 1 -6.079 -0.025 -0.038 0.00 0.00 -0.039 A ATOM 19 C LIG 1 -7.091 -0.400 0.894 0.00 0.00 -0.015 A ATOM 20 C LIG 1 -8.391 0.148 0.745 0.00 0.00 -0.018 A ATOM 21 C LIG 1 -9.410 -0.197 1.650 0.00 0.00 +0.008 A ATOM 22 C LIG 1 -9.171 -1.080 2.700 0.00 0.00 +0.001 A ATOM 23 C LIG 1 -7.907 -1.631 2.859 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -8.663 1.032 -0.308 0.00 0.00 +0.008 A ATOM 25 C LIG 1 -7.674 1.379 -1.222 0.00 0.00 +0.001 A ATOM 26 C LIG 1 -6.883 -1.298 1.968 0.00 0.00 +0.009 A ATOM 27 C LIG 1 -6.396 0.849 -1.092 0.00 0.00 +0.004 A ENDBRANCH 17 18 ENDBRANCH 5 17 ENDBRANCH 3 5 BRANCH 1 28 ATOM 28 C LIG 1 -0.978 -2.422 1.399 0.00 0.00 +0.293 C BRANCH 28 29 ATOM 29 C LIG 1 0.263 -1.476 1.382 0.00 0.00 +0.261 C ATOM 30 N LIG 1 1.428 -2.087 0.956 0.00 0.00 -0.306 N ATOM 31 H LIG 1 1.273 -2.953 0.444 0.00 0.00 +0.149 HD ATOM 32 O LIG 1 0.223 -0.279 1.673 0.00 0.00 -0.271 OA BRANCH 30 33 ATOM 33 C LIG 1 2.640 -1.314 0.642 0.00 0.00 +0.102 C BRANCH 33 34 ATOM 34 C LIG 1 3.851 -2.257 0.796 0.00 0.00 +0.028 C BRANCH 34 35 ATOM 35 C LIG 1 5.143 -1.599 1.322 0.00 0.00 -0.015 C ATOM 36 C LIG 1 6.319 -2.567 1.156 0.00 0.00 +0.007 C ATOM 37 C LIG 1 5.022 -1.193 2.793 0.00 0.00 +0.007 C ENDBRANCH 34 35 ENDBRANCH 33 34 BRANCH 33 38 ATOM 38 C LIG 1 2.490 -0.646 -0.769 0.00 0.00 +0.143 C BRANCH 38 39 ATOM 39 O LIG 1 1.270 0.129 -0.836 0.00 0.00 -0.389 OA ATOM 40 H LIG 1 1.042 0.404 0.077 0.00 0.00 +0.210 HD ENDBRANCH 38 39 BRANCH 38 41 ATOM 41 C LIG 1 3.617 0.314 -1.150 0.00 0.00 +0.129 C BRANCH 41 42 ATOM 42 C LIG 1 4.771 -0.360 -1.859 0.00 0.00 +0.216 C ATOM 43 N LIG 1 5.852 0.481 -2.034 0.00 0.00 -0.315 N ATOM 44 H LIG 1 5.687 1.476 -1.935 0.00 0.00 +0.149 HD ATOM 45 O LIG 1 4.754 -1.525 -2.238 0.00 0.00 -0.276 OA BRANCH 43 46 ATOM 46 C LIG 1 7.010 0.049 -2.791 0.00 0.00 +0.107 C BRANCH 46 47 ATOM 47 C LIG 1 8.252 0.934 -2.579 0.00 0.00 +0.003 C ATOM 48 C LIG 1 8.025 2.348 -3.123 0.00 0.00 +0.009 C BRANCH 47 49 ATOM 49 C LIG 1 8.686 0.937 -1.101 0.00 0.00 +0.001 C ATOM 50 C LIG 1 10.034 1.606 -0.869 0.00 0.00 +0.004 C ENDBRANCH 47 49 ENDBRANCH 46 47 ENDBRANCH 43 46 ENDBRANCH 41 42 ENDBRANCH 38 41 ENDBRANCH 33 38 ENDBRANCH 30 33 ENDBRANCH 28 29 BRANCH 28 51 ATOM 51 O LIG 1 -0.781 -3.478 0.463 0.00 0.00 -0.350 OA BRANCH 51 53 ATOM 52 C LIG 1 -0.646 -5.505 1.785 0.00 0.00 +0.034 C ATOM 53 C LIG 1 -1.474 -4.673 0.820 0.00 0.00 +0.159 C ENDBRANCH 51 53 ENDBRANCH 28 51 ENDBRANCH 1 28 TORSDOF 19