REMARK Name = BDB044270 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.356 -0.910 1.318 0.00 0.00 +0.185 C ATOM 2 N LIG 1 -1.399 -0.402 2.223 0.00 0.00 -0.301 N ATOM 3 H LIG 1 -1.091 -0.403 3.196 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -2.553 0.289 2.090 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -3.017 0.752 3.144 0.00 0.00 -0.274 OA ATOM 6 C LIG 1 -3.374 0.454 0.780 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -2.675 0.187 -0.550 0.00 0.00 +0.038 C ATOM 8 N LIG 1 -4.757 -0.140 0.793 0.00 0.00 -0.289 N ATOM 9 C LIG 1 -5.721 0.549 0.033 0.00 0.00 +0.237 C ATOM 10 O LIG 1 -5.412 1.564 -0.602 0.00 0.00 -0.274 OA ATOM 11 C LIG 1 -5.113 -1.142 1.817 0.00 0.00 +0.108 C ATOM 12 C LIG 1 -5.296 -2.569 1.288 0.00 0.00 +0.019 C ATOM 13 C LIG 1 -3.993 -3.289 0.937 0.00 0.00 +0.004 C ATOM 14 C LIG 1 -3.174 -3.687 2.171 0.00 0.00 +0.028 C ATOM 15 C LIG 1 -1.780 -4.220 1.828 0.00 0.00 +0.160 C ATOM 16 O LIG 1 -0.796 -3.204 2.027 0.00 0.00 -0.377 OA ATOM 17 C LIG 1 -0.570 -2.370 0.890 0.00 0.00 +0.191 C ENDROOT BRANCH 1 20 ATOM 18 N LIG 1 2.110 -0.978 1.289 0.00 0.00 -0.302 N ATOM 19 H LIG 1 2.045 -0.849 0.284 0.00 0.00 +0.150 HD ATOM 20 C LIG 1 0.989 -0.798 2.069 0.00 0.00 +0.236 C ATOM 21 O LIG 1 1.052 -0.575 3.278 0.00 0.00 -0.274 OA BRANCH 18 22 ATOM 22 C LIG 1 3.460 -0.875 1.841 0.00 0.00 +0.161 C BRANCH 22 25 ATOM 23 N LIG 1 5.457 0.524 1.494 0.00 0.00 -0.302 N ATOM 24 H LIG 1 5.834 -0.053 2.236 0.00 0.00 +0.150 HD ATOM 25 C LIG 1 4.264 0.095 0.947 0.00 0.00 +0.234 C ATOM 26 O LIG 1 3.870 0.437 -0.170 0.00 0.00 -0.274 OA BRANCH 23 27 ATOM 27 C LIG 1 6.462 1.190 0.660 0.00 0.00 +0.162 C BRANCH 27 28 ATOM 28 C LIG 1 7.304 0.067 0.009 0.00 0.00 +0.234 C ATOM 29 N LIG 1 8.002 0.431 -1.119 0.00 0.00 -0.301 N ATOM 30 H LIG 1 7.874 1.355 -1.515 0.00 0.00 +0.150 HD ATOM 31 O LIG 1 7.384 -1.067 0.488 0.00 0.00 -0.274 OA BRANCH 29 32 ATOM 32 C LIG 1 8.873 -0.520 -1.812 0.00 0.00 +0.188 C BRANCH 32 33 ATOM 33 C LIG 1 10.152 -0.774 -1.004 0.00 0.00 +0.328 C ATOM 34 O LIG 1 10.772 0.092 -0.391 0.00 0.00 -0.249 OA BRANCH 33 35 ATOM 35 O LIG 1 10.540 -2.075 -1.125 0.00 0.00 -0.467 OA ATOM 36 C LIG 1 11.694 -2.422 -0.357 0.00 0.00 +0.280 C ENDBRANCH 33 35 ENDBRANCH 32 33 BRANCH 32 37 ATOM 37 C LIG 1 9.261 -0.048 -3.224 0.00 0.00 +0.088 C BRANCH 37 38 ATOM 38 C LIG 1 9.659 1.393 -3.323 0.00 0.00 +0.038 A ATOM 39 N LIG 1 10.596 2.001 -2.515 0.00 0.00 -0.348 N ATOM 40 H LIG 1 11.106 1.577 -1.746 0.00 0.00 +0.166 HD ATOM 41 C LIG 1 10.652 3.318 -2.868 0.00 0.00 +0.196 A ATOM 42 N LIG 1 9.835 3.588 -3.859 0.00 0.00 -0.244 NA ATOM 43 C LIG 1 9.227 2.399 -4.163 0.00 0.00 +0.133 A ENDBRANCH 37 38 ENDBRANCH 32 37 ENDBRANCH 29 32 ENDBRANCH 27 28 BRANCH 27 44 ATOM 44 C LIG 1 7.302 2.184 1.506 0.00 0.00 +0.015 C ATOM 45 C LIG 1 8.188 1.475 2.545 0.00 0.00 +0.010 C BRANCH 44 47 ATOM 46 C LIG 1 7.401 4.043 -0.269 0.00 0.00 +0.004 C ATOM 47 C LIG 1 8.182 3.151 0.684 0.00 0.00 +0.002 C ENDBRANCH 44 47 ENDBRANCH 27 44 ENDBRANCH 23 27 ENDBRANCH 22 25 BRANCH 22 48 ATOM 48 C LIG 1 4.146 -2.258 1.956 0.00 0.00 +0.012 C ATOM 49 C LIG 1 3.444 -3.143 2.992 0.00 0.00 +0.009 C ATOM 50 C LIG 1 4.231 -2.996 0.615 0.00 0.00 +0.009 C ENDBRANCH 22 48 ENDBRANCH 18 22 ENDBRANCH 1 20 BRANCH 9 51 ATOM 51 C LIG 1 -7.176 0.012 -0.044 0.00 0.00 +0.167 C BRANCH 51 52 ATOM 52 N LIG 1 -8.111 1.115 0.186 0.00 0.00 -0.269 N ATOM 53 H LIG 1 -8.294 1.401 1.138 0.00 0.00 +0.153 HD ATOM 54 C LIG 1 -8.466 2.055 -0.730 0.00 0.00 +0.401 C ATOM 55 O LIG 1 -8.208 2.039 -1.921 0.00 0.00 -0.226 OA BRANCH 54 56 ATOM 56 O LIG 1 -9.178 3.013 -0.090 0.00 0.00 -0.445 OA BRANCH 56 57 ATOM 57 C LIG 1 -9.705 4.151 -0.821 0.00 0.00 +0.107 C ATOM 58 C LIG 1 -8.573 5.016 -1.388 0.00 0.00 +0.055 C ATOM 59 C LIG 1 -10.694 3.714 -1.907 0.00 0.00 +0.055 C ATOM 60 C LIG 1 -10.470 4.970 0.233 0.00 0.00 +0.055 C ENDBRANCH 56 57 ENDBRANCH 54 56 ENDBRANCH 51 52 BRANCH 51 61 ATOM 61 C LIG 1 -7.367 -0.769 -1.361 0.00 0.00 +0.067 C BRANCH 61 62 ATOM 62 C LIG 1 -8.701 -1.480 -1.454 0.00 0.00 -0.045 A ATOM 63 C LIG 1 -9.724 -0.958 -2.257 0.00 0.00 +0.004 A ATOM 64 C LIG 1 -10.962 -1.599 -2.338 0.00 0.00 +0.000 A ATOM 65 C LIG 1 -11.188 -2.770 -1.620 0.00 0.00 +0.000 A ATOM 66 C LIG 1 -10.179 -3.301 -0.820 0.00 0.00 +0.000 A ATOM 67 C LIG 1 -8.941 -2.660 -0.738 0.00 0.00 +0.004 A ENDBRANCH 61 62 ENDBRANCH 51 61 ENDBRANCH 9 51 TORSDOF 19