REMARK Name = BDB044214 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.026 0.078 1.989 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -2.173 -0.223 0.813 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -2.478 -0.494 1.754 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.910 0.312 0.741 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.497 0.941 -0.234 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.251 -0.018 -0.165 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -4.012 1.306 0.075 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -3.256 2.649 0.004 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -2.871 3.081 -1.413 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -2.037 4.367 -1.415 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -2.322 5.286 -0.228 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -3.768 5.175 0.225 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -4.125 3.751 0.659 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -2.836 -0.363 -1.618 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -2.348 -1.726 -1.653 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -1.669 -1.772 -0.952 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -3.961 -0.252 -2.675 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -3.407 -0.643 -3.941 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -2.885 -1.449 -3.745 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -5.182 -1.144 -2.392 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 -6.860 0.300 -3.664 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -6.271 -1.099 -3.486 0.00 0.00 -0.015 C ATOM 23 C LIG 1 -7.388 -2.088 -3.143 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 1.353 0.363 1.567 0.00 0.00 -0.302 N ATOM 25 H LIG 1 1.504 1.298 1.204 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 2.112 -0.636 0.987 0.00 0.00 +0.234 C ATOM 27 O LIG 1 1.764 -1.817 0.978 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 3.397 -0.144 0.293 0.00 0.00 +0.163 C BRANCH 28 29 ATOM 29 N LIG 1 4.320 -1.275 0.215 0.00 0.00 -0.303 N ATOM 30 H LIG 1 3.981 -2.085 -0.290 0.00 0.00 +0.149 HD ATOM 31 C LIG 1 5.243 -1.497 1.215 0.00 0.00 +0.217 C ATOM 32 O LIG 1 5.461 -0.683 2.108 0.00 0.00 -0.275 OA BRANCH 31 33 ATOM 33 C LIG 1 5.976 -2.834 1.087 0.00 0.00 +0.075 C ATOM 34 C LIG 1 5.025 -4.022 1.339 0.00 0.00 +0.013 C ATOM 35 C LIG 1 5.218 -4.642 2.719 0.00 0.00 +0.001 C ATOM 36 C LIG 1 6.644 -5.152 2.922 0.00 0.00 +0.000 C ATOM 37 C LIG 1 7.700 -4.304 2.213 0.00 0.00 +0.001 C ATOM 38 C LIG 1 7.222 -2.875 1.989 0.00 0.00 +0.013 C ENDBRANCH 31 33 ENDBRANCH 28 29 BRANCH 28 39 ATOM 39 C LIG 1 3.030 0.395 -1.100 0.00 0.00 +0.067 C BRANCH 39 40 ATOM 40 C LIG 1 4.192 0.872 -1.945 0.00 0.00 -0.045 A ATOM 41 C LIG 1 4.225 0.560 -3.313 0.00 0.00 +0.004 A ATOM 42 C LIG 1 5.271 1.008 -4.123 0.00 0.00 +0.000 A ATOM 43 C LIG 1 6.292 1.782 -3.578 0.00 0.00 +0.000 A ATOM 44 C LIG 1 6.265 2.112 -2.225 0.00 0.00 +0.000 A ATOM 45 C LIG 1 5.219 1.666 -1.414 0.00 0.00 +0.004 A ENDBRANCH 39 40 ENDBRANCH 28 39 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 46 ATOM 46 C LIG 1 -0.447 1.007 3.133 0.00 0.00 +0.088 C BRANCH 46 47 ATOM 47 C LIG 1 -1.505 0.429 4.014 0.00 0.00 +0.061 A ATOM 48 N LIG 1 -2.582 -0.255 3.493 0.00 0.00 -0.241 NA ATOM 49 C LIG 1 -3.304 -0.617 4.530 0.00 0.00 +0.196 A ATOM 50 N LIG 1 -2.745 -0.194 5.702 0.00 0.00 -0.351 N ATOM 51 H LIG 1 -3.117 -0.354 6.628 0.00 0.00 +0.166 HD ATOM 52 C LIG 1 -1.598 0.479 5.389 0.00 0.00 +0.107 A ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 18