REMARK Name = BDB044256 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.221 -0.300 -0.731 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 0.910 -1.472 -0.322 0.00 0.00 -0.308 N ATOM 3 H LIG 1 0.466 -2.226 -0.833 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.209 -0.299 -0.158 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.689 0.709 0.361 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.353 -1.570 -0.052 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 3.178 -0.749 -1.092 0.00 0.00 +0.143 C BRANCH 7 8 ATOM 8 O LIG 1 2.833 -1.152 -2.438 0.00 0.00 -0.389 OA ATOM 9 H LIG 1 3.374 -0.599 -3.034 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 4.700 -0.824 -0.918 0.00 0.00 +0.129 C BRANCH 10 13 ATOM 11 N LIG 1 6.544 -0.388 0.578 0.00 0.00 -0.304 N ATOM 12 H LIG 1 6.946 -1.167 0.072 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 5.189 -0.191 0.366 0.00 0.00 +0.216 C ATOM 14 O LIG 1 4.464 0.448 1.114 0.00 0.00 -0.276 OA BRANCH 11 15 ATOM 15 C LIG 1 7.167 -0.136 1.889 0.00 0.00 +0.161 C BRANCH 15 16 ATOM 16 C LIG 1 6.745 -1.326 2.800 0.00 0.00 +0.231 C ATOM 17 O LIG 1 5.981 -2.224 2.442 0.00 0.00 -0.274 OA ATOM 18 N LIG 1 7.334 -1.426 4.025 0.00 0.00 -0.328 N ATOM 19 H LIG 1 8.203 -0.962 4.248 0.00 0.00 +0.145 HD ATOM 20 H LIG 1 7.116 -2.267 4.546 0.00 0.00 +0.145 HD ENDBRANCH 15 16 BRANCH 15 21 ATOM 21 C LIG 1 6.936 1.295 2.457 0.00 0.00 +0.015 C ATOM 22 C LIG 1 7.821 1.606 3.675 0.00 0.00 +0.010 C BRANCH 21 24 ATOM 23 C LIG 1 8.527 2.473 0.778 0.00 0.00 +0.004 C ATOM 24 C LIG 1 7.135 2.409 1.395 0.00 0.00 +0.002 C ENDBRANCH 21 24 ENDBRANCH 15 21 ENDBRANCH 11 15 ENDBRANCH 10 13 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 25 ATOM 25 C LIG 1 2.755 -3.052 0.151 0.00 0.00 +0.028 C BRANCH 25 26 ATOM 26 C LIG 1 2.522 -4.028 -1.027 0.00 0.00 -0.015 C ATOM 27 C LIG 1 3.784 -4.266 -1.859 0.00 0.00 +0.007 C ATOM 28 C LIG 1 2.027 -5.378 -0.494 0.00 0.00 +0.007 C ENDBRANCH 25 26 ENDBRANCH 6 25 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 29 ATOM 29 N LIG 1 -1.913 0.813 -0.076 0.00 0.00 -0.302 N ATOM 30 H LIG 1 -1.317 1.532 0.329 0.00 0.00 +0.150 HD ATOM 31 C LIG 1 -3.273 0.989 -0.159 0.00 0.00 +0.234 C ATOM 32 O LIG 1 -4.002 0.196 -0.753 0.00 0.00 -0.274 OA BRANCH 31 33 ATOM 33 C LIG 1 -3.806 2.243 0.563 0.00 0.00 +0.163 C BRANCH 33 34 ATOM 34 N LIG 1 -5.151 2.527 0.070 0.00 0.00 -0.302 N ATOM 35 H LIG 1 -5.833 1.785 0.217 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 -5.336 3.251 -1.088 0.00 0.00 +0.234 C ATOM 37 O LIG 1 -4.461 3.952 -1.591 0.00 0.00 -0.274 OA BRANCH 36 38 ATOM 38 C LIG 1 -6.778 3.245 -1.613 0.00 0.00 +0.162 C ATOM 39 N LIG 1 -7.506 2.013 -1.290 0.00 0.00 -0.292 N ATOM 40 C LIG 1 -7.289 0.827 -1.955 0.00 0.00 +0.328 C ATOM 41 O LIG 1 -8.058 -0.126 -1.963 0.00 0.00 -0.279 OA ATOM 42 C LIG 1 -8.763 2.286 -0.620 0.00 0.00 +0.108 C ATOM 43 C LIG 1 -9.003 3.766 -0.876 0.00 0.00 +0.021 C ATOM 44 C LIG 1 -7.594 4.343 -0.924 0.00 0.00 +0.033 C ENDBRANCH 36 38 ENDBRANCH 33 34 BRANCH 33 45 ATOM 45 C LIG 1 -3.761 2.083 2.093 0.00 0.00 +0.067 C BRANCH 45 46 ATOM 46 C LIG 1 -4.799 1.138 2.662 0.00 0.00 -0.045 A ATOM 47 C LIG 1 -6.030 1.633 3.119 0.00 0.00 +0.004 A ATOM 48 C LIG 1 -7.004 0.764 3.612 0.00 0.00 +0.000 A ATOM 49 C LIG 1 -6.759 -0.607 3.653 0.00 0.00 +0.000 A ATOM 50 C LIG 1 -5.539 -1.109 3.206 0.00 0.00 +0.000 A ATOM 51 C LIG 1 -4.562 -0.242 2.713 0.00 0.00 +0.004 A ENDBRANCH 45 46 ENDBRANCH 33 45 ENDBRANCH 31 33 ENDBRANCH 1 29 BRANCH 1 52 ATOM 52 C LIG 1 -1.165 -0.115 -2.260 0.00 0.00 +0.086 C BRANCH 52 53 ATOM 53 C LIG 1 -0.967 -1.395 -3.000 0.00 0.00 +0.038 A ATOM 54 N LIG 1 0.255 -1.840 -3.443 0.00 0.00 -0.348 N ATOM 55 H LIG 1 1.161 -1.411 -3.267 0.00 0.00 +0.166 HD ATOM 56 C LIG 1 0.054 -3.035 -4.073 0.00 0.00 +0.196 A ATOM 57 N LIG 1 -1.212 -3.378 -4.065 0.00 0.00 -0.244 NA ATOM 58 C LIG 1 -1.860 -2.362 -3.410 0.00 0.00 +0.133 A ENDBRANCH 52 53 ENDBRANCH 1 52 TORSDOF 20