REMARK Name = BDB043385 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.884 -0.163 -1.685 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -0.319 -0.684 -0.726 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.447 0.319 -0.649 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.918 -1.183 -1.053 0.00 0.00 +0.234 C ATOM 5 O LIG 1 1.235 -2.364 -0.900 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -1.366 -1.478 -0.067 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -2.752 -0.818 -0.336 0.00 0.00 +0.136 C BRANCH 7 8 ATOM 8 O LIG 1 -2.698 0.521 0.168 0.00 0.00 -0.390 OA ATOM 9 H LIG 1 -3.630 0.825 0.247 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 -3.063 -0.813 -1.844 0.00 0.00 +0.055 C BRANCH 10 11 ATOM 11 C LIG 1 -4.515 -0.554 -2.305 0.00 0.00 +0.078 C BRANCH 11 13 ATOM 12 C LIG 1 -5.088 1.742 -1.421 0.00 0.00 +0.213 C ATOM 13 N LIG 1 -4.797 0.875 -2.447 0.00 0.00 -0.312 N ATOM 14 H LIG 1 -4.610 1.274 -3.360 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 -5.175 1.393 -0.248 0.00 0.00 -0.276 OA BRANCH 12 16 ATOM 16 C LIG 1 -5.275 3.171 -1.897 0.00 0.00 +0.096 C BRANCH 16 17 ATOM 17 C LIG 1 -5.712 4.131 -0.792 0.00 0.00 +0.009 C BRANCH 17 19 ATOM 18 C LIG 1 -8.196 4.235 -1.388 0.00 0.00 +0.004 C ATOM 19 C LIG 1 -7.157 3.950 -0.313 0.00 0.00 -0.003 C ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 11 13 BRANCH 11 20 ATOM 20 C LIG 1 -5.620 -1.355 -1.564 0.00 0.00 +0.003 C ATOM 21 C LIG 1 -5.355 -2.865 -1.620 0.00 0.00 +0.009 C ATOM 22 C LIG 1 -7.010 -1.083 -2.158 0.00 0.00 +0.009 C ENDBRANCH 11 20 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 23 ATOM 23 C LIG 1 -1.038 -1.603 1.439 0.00 0.00 +0.028 C BRANCH 23 24 ATOM 24 C LIG 1 -2.026 -2.449 2.274 0.00 0.00 -0.009 C ATOM 25 C LIG 1 -2.213 -3.861 1.681 0.00 0.00 +0.003 C ATOM 26 C LIG 1 -2.683 -4.857 2.733 0.00 0.00 +0.000 C ATOM 27 C LIG 1 -1.649 -5.024 3.848 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -0.815 -3.766 4.093 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -1.589 -2.495 3.755 0.00 0.00 +0.003 C ENDBRANCH 23 24 ENDBRANCH 6 23 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 30 ATOM 30 N LIG 1 3.237 -0.561 -1.282 0.00 0.00 -0.302 N ATOM 31 H LIG 1 3.451 -1.546 -1.400 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 3.967 0.169 -0.370 0.00 0.00 +0.234 C ATOM 33 O LIG 1 3.576 1.249 0.070 0.00 0.00 -0.274 OA BRANCH 32 34 ATOM 34 C LIG 1 5.327 -0.454 0.019 0.00 0.00 +0.166 C BRANCH 34 35 ATOM 35 N LIG 1 6.125 0.553 0.707 0.00 0.00 -0.269 N ATOM 36 H LIG 1 5.711 0.980 1.528 0.00 0.00 +0.153 HD ATOM 37 C LIG 1 6.922 1.412 0.013 0.00 0.00 +0.401 C ATOM 38 O LIG 1 7.266 1.260 -1.149 0.00 0.00 -0.226 OA BRANCH 37 39 ATOM 39 O LIG 1 7.247 2.450 0.816 0.00 0.00 -0.445 OA BRANCH 39 40 ATOM 40 C LIG 1 8.072 3.536 0.326 0.00 0.00 +0.107 C ATOM 41 C LIG 1 7.389 4.280 -0.828 0.00 0.00 +0.055 C ATOM 42 C LIG 1 8.204 4.497 1.518 0.00 0.00 +0.055 C ATOM 43 C LIG 1 9.472 3.041 -0.059 0.00 0.00 +0.055 C ENDBRANCH 39 40 ENDBRANCH 37 39 ENDBRANCH 34 35 BRANCH 34 44 ATOM 44 C LIG 1 5.183 -1.746 0.836 0.00 0.00 +0.067 C BRANCH 44 45 ATOM 45 C LIG 1 4.559 -1.581 2.201 0.00 0.00 -0.045 A ATOM 46 C LIG 1 3.180 -1.756 2.380 0.00 0.00 +0.004 A ATOM 47 C LIG 1 2.607 -1.591 3.641 0.00 0.00 +0.000 A ATOM 48 C LIG 1 3.403 -1.259 4.736 0.00 0.00 +0.000 A ATOM 49 C LIG 1 4.775 -1.090 4.570 0.00 0.00 +0.000 A ATOM 50 C LIG 1 5.351 -1.250 3.309 0.00 0.00 +0.004 A ENDBRANCH 44 45 ENDBRANCH 34 44 ENDBRANCH 32 34 ENDBRANCH 1 30 BRANCH 1 51 ATOM 51 C LIG 1 1.780 -0.185 -3.218 0.00 0.00 +0.086 C BRANCH 51 52 ATOM 52 C LIG 1 0.581 0.514 -3.761 0.00 0.00 +0.038 A ATOM 53 N LIG 1 0.457 1.882 -3.818 0.00 0.00 -0.348 N ATOM 54 H LIG 1 1.139 2.567 -3.517 0.00 0.00 +0.166 HD ATOM 55 C LIG 1 -0.754 2.162 -4.389 0.00 0.00 +0.196 A ATOM 56 N LIG 1 -1.407 1.065 -4.700 0.00 0.00 -0.244 NA ATOM 57 C LIG 1 -0.577 0.034 -4.335 0.00 0.00 +0.133 A ENDBRANCH 51 52 ENDBRANCH 1 51 TORSDOF 22