REMARK Name = BDB042935 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.785 -0.761 0.341 0.00 0.00 -0.298 NA ATOM 2 C LIG 1 0.565 -1.096 1.141 0.00 0.00 +0.094 C ATOM 3 C LIG 1 0.182 0.403 1.070 0.00 0.00 +0.013 C ATOM 4 C LIG 1 -0.704 0.785 -0.115 0.00 0.00 +0.116 C ATOM 5 N LIG 1 -2.081 0.769 0.438 0.00 0.00 -0.310 N ATOM 6 C LIG 1 -2.008 0.724 1.910 0.00 0.00 +0.107 C ATOM 7 C LIG 1 -0.546 0.983 2.268 0.00 0.00 +0.030 C ATOM 8 C LIG 1 1.701 0.618 0.924 0.00 0.00 +0.094 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -2.836 1.827 -0.108 0.00 0.00 +0.187 A ATOM 10 C LIG 1 -3.445 1.724 -1.371 0.00 0.00 +0.280 A ATOM 11 N LIG 1 -4.046 2.797 -1.931 0.00 0.00 -0.106 NA ATOM 12 N LIG 1 -4.098 3.959 -1.238 0.00 0.00 -0.134 NA ATOM 13 C LIG 1 -3.532 4.002 -0.020 0.00 0.00 +0.247 A ATOM 14 N LIG 1 -2.896 2.987 0.587 0.00 0.00 -0.214 NA BRANCH 10 15 ATOM 15 O LIG 1 -3.385 0.613 -2.182 0.00 0.00 -0.434 OA BRANCH 15 16 ATOM 16 C LIG 1 -3.787 -0.593 -1.654 0.00 0.00 +0.143 A ATOM 17 C LIG 1 -5.069 -0.862 -1.153 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -5.397 -2.157 -0.728 0.00 0.00 +0.055 A ATOM 19 C LIG 1 -4.435 -3.158 -0.769 0.00 0.00 +0.124 A ATOM 20 F LIG 1 -4.748 -4.389 -0.343 0.00 0.00 -0.205 F ATOM 21 C LIG 1 -3.165 -2.910 -1.270 0.00 0.00 +0.042 A ATOM 22 C LIG 1 -2.850 -1.634 -1.737 0.00 0.00 +0.050 A BRANCH 17 23 ATOM 23 C LIG 1 -6.164 0.124 -1.228 0.00 0.00 +0.251 C ATOM 24 N LIG 1 -6.787 0.569 -0.048 0.00 0.00 -0.292 N ATOM 25 O LIG 1 -6.513 0.446 -2.360 0.00 0.00 -0.270 OA BRANCH 24 26 ATOM 26 C LIG 1 -8.001 1.408 -0.172 0.00 0.00 +0.070 C ATOM 27 C LIG 1 -9.139 0.692 -0.904 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -7.710 2.779 -0.786 0.00 0.00 +0.028 C ENDBRANCH 24 26 BRANCH 24 29 ATOM 29 C LIG 1 -6.277 0.274 1.314 0.00 0.00 +0.070 C ATOM 30 C LIG 1 -6.007 1.541 2.131 0.00 0.00 +0.028 C ATOM 31 C LIG 1 -7.219 -0.663 2.074 0.00 0.00 +0.028 C ENDBRANCH 24 29 ENDBRANCH 17 23 ENDBRANCH 15 16 ENDBRANCH 10 15 ENDBRANCH 5 9 BRANCH 1 32 ATOM 32 C LIG 1 2.995 -1.479 0.824 0.00 0.00 +0.059 C BRANCH 32 34 ATOM 33 C LIG 1 4.319 -3.694 0.751 0.00 0.00 +0.009 C ATOM 34 C LIG 1 3.065 -2.950 0.263 0.00 0.00 -0.000 C ATOM 35 C LIG 1 1.852 -3.822 0.608 0.00 0.00 +0.009 C ENDBRANCH 32 34 BRANCH 32 36 ATOM 36 C LIG 1 4.268 -0.694 0.365 0.00 0.00 +0.020 C BRANCH 36 37 ATOM 37 C LIG 1 5.282 -0.516 1.507 0.00 0.00 +0.017 C BRANCH 37 38 ATOM 38 C LIG 1 6.545 0.241 1.065 0.00 0.00 +0.084 C BRANCH 38 39 ATOM 39 N LIG 1 7.288 -0.454 -0.007 0.00 0.00 -0.302 NA ATOM 40 C LIG 1 8.095 -1.535 0.571 0.00 0.00 +0.105 C BRANCH 39 41 ATOM 41 C LIG 1 8.081 0.506 -0.828 0.00 0.00 +0.062 C ATOM 42 C LIG 1 9.216 -0.151 -1.641 0.00 0.00 +0.024 C BRANCH 41 43 ATOM 43 C LIG 1 7.139 1.224 -1.822 0.00 0.00 +0.114 C BRANCH 43 44 ATOM 44 C LIG 1 7.776 2.467 -2.402 0.00 0.00 +0.212 C ATOM 45 O LIG 1 8.158 2.559 -3.563 0.00 0.00 -0.276 OA ATOM 46 N LIG 1 7.916 3.514 -1.536 0.00 0.00 -0.329 N ATOM 47 H LIG 1 7.347 3.582 -0.704 0.00 0.00 +0.145 HD ATOM 48 H LIG 1 8.241 4.379 -1.949 0.00 0.00 +0.145 HD ENDBRANCH 43 44 ENDBRANCH 41 43 ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 32 36 ENDBRANCH 1 32 TORSDOF 15