REMARK Name = BDB038293 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.467 2.514 -0.089 0.00 0.00 -0.299 N ATOM 2 C LIG 1 0.093 2.977 -0.231 0.00 0.00 +0.109 C ATOM 3 C LIG 1 -0.723 2.543 0.981 0.00 0.00 +0.038 C ATOM 4 C LIG 1 -0.768 1.008 1.135 0.00 0.00 +0.060 C ATOM 5 C LIG 1 0.617 0.401 0.788 0.00 0.00 +0.038 C ATOM 6 C LIG 1 1.760 1.416 0.820 0.00 0.00 +0.109 C ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -1.798 0.267 0.350 0.00 0.00 -0.299 NA ATOM 8 C LIG 1 -3.060 0.985 0.142 0.00 0.00 +0.085 C ATOM 9 C LIG 1 -4.030 0.190 -0.740 0.00 0.00 +0.024 C ATOM 10 C LIG 1 -4.311 -1.225 -0.198 0.00 0.00 -0.010 C ATOM 11 C LIG 1 -5.170 -2.039 -1.183 0.00 0.00 +0.112 C ATOM 12 N LIG 1 -6.556 -1.660 -0.877 0.00 0.00 -0.329 N ATOM 13 C LIG 1 -6.630 -1.034 0.446 0.00 0.00 +0.106 C ATOM 14 C LIG 1 -5.228 -1.212 1.034 0.00 0.00 +0.027 C ATOM 15 C LIG 1 -2.968 -1.913 0.072 0.00 0.00 +0.024 C ATOM 16 C LIG 1 -2.045 -1.062 0.944 0.00 0.00 +0.085 C BRANCH 12 17 ATOM 17 C LIG 1 -7.648 -2.183 -1.542 0.00 0.00 +0.043 A ATOM 18 C LIG 1 -8.985 -1.792 -1.388 0.00 0.00 +0.070 A ATOM 19 C LIG 1 -9.668 -0.747 -0.584 0.00 0.00 +0.256 C ATOM 20 N LIG 1 -11.004 -0.792 -0.892 0.00 0.00 -0.222 N ATOM 21 C LIG 1 -11.283 -1.793 -1.766 0.00 0.00 +0.255 C ATOM 22 O LIG 1 -12.360 -2.139 -2.212 0.00 0.00 -0.270 OA ATOM 23 O LIG 1 -9.165 0.017 0.219 0.00 0.00 -0.269 OA ATOM 24 C LIG 1 -10.009 -2.407 -2.116 0.00 0.00 +0.051 A ATOM 25 C LIG 1 -9.807 -3.420 -3.032 0.00 0.00 +0.014 A ATOM 26 C LIG 1 -8.499 -3.818 -3.233 0.00 0.00 +0.003 A ATOM 27 C LIG 1 -7.454 -3.207 -2.510 0.00 0.00 +0.024 A BRANCH 20 28 ATOM 28 C LIG 1 -12.040 -0.006 -0.237 0.00 0.00 +0.171 C ATOM 29 C LIG 1 -12.241 -0.516 1.193 0.00 0.00 +0.240 C ATOM 30 O LIG 1 -11.943 -1.648 1.568 0.00 0.00 -0.273 OA ATOM 31 N LIG 1 -12.859 0.362 2.056 0.00 0.00 -0.255 N ATOM 32 H LIG 1 -12.999 0.026 2.999 0.00 0.00 +0.158 HD ATOM 33 C LIG 1 -13.169 1.681 1.838 0.00 0.00 +0.219 C ATOM 34 O LIG 1 -13.649 2.374 2.729 0.00 0.00 -0.275 OA ATOM 35 C LIG 1 -12.946 2.206 0.438 0.00 0.00 +0.098 C ATOM 36 C LIG 1 -11.782 1.498 -0.237 0.00 0.00 +0.041 C ENDBRANCH 20 28 ENDBRANCH 12 17 ENDBRANCH 4 7 BRANCH 1 42 ATOM 37 C LIG 1 4.772 3.572 -0.975 0.00 0.00 +0.147 A ATOM 38 C LIG 1 4.519 4.695 -1.751 0.00 0.00 +0.099 A ATOM 39 CL LIG 1 5.758 5.660 -2.452 0.00 0.00 -0.078 Cl ATOM 40 C LIG 1 3.199 5.015 -1.934 0.00 0.00 +0.137 A ATOM 41 N LIG 1 2.183 4.310 -1.403 0.00 0.00 -0.221 NA ATOM 42 C LIG 1 2.490 3.241 -0.650 0.00 0.00 +0.220 A ATOM 43 N LIG 1 3.760 2.860 -0.433 0.00 0.00 -0.198 NA BRANCH 37 44 ATOM 44 N LIG 1 6.117 3.158 -0.792 0.00 0.00 -0.298 N ATOM 45 H LIG 1 6.714 3.962 -0.628 0.00 0.00 +0.154 HD BRANCH 44 53 ATOM 46 C LIG 1 10.596 -0.375 1.383 0.00 0.00 +0.186 A ATOM 47 C LIG 1 9.858 -1.691 1.342 0.00 0.00 +0.294 A ATOM 48 O LIG 1 10.504 -2.721 1.551 0.00 0.00 -0.264 OA ATOM 49 N LIG 1 8.484 -1.681 1.074 0.00 0.00 -0.303 N ATOM 50 C LIG 1 7.837 -0.483 0.614 0.00 0.00 +0.053 A ATOM 51 C LIG 1 8.560 0.717 0.596 0.00 0.00 +0.004 A ATOM 52 C LIG 1 7.966 1.912 0.147 0.00 0.00 +0.033 A ATOM 53 C LIG 1 6.638 1.953 -0.290 0.00 0.00 +0.033 A ATOM 54 C LIG 1 5.936 0.750 -0.305 0.00 0.00 +0.025 A ATOM 55 C LIG 1 6.518 -0.446 0.143 0.00 0.00 +0.028 A ATOM 56 C LIG 1 9.953 0.747 1.031 0.00 0.00 +0.061 A BRANCH 49 57 ATOM 57 C LIG 1 7.742 -2.961 1.143 0.00 0.00 +0.085 C ATOM 58 C LIG 1 7.932 -3.705 2.474 0.00 0.00 +0.030 C ATOM 59 C LIG 1 8.058 -3.864 -0.050 0.00 0.00 +0.030 C ENDBRANCH 49 57 BRANCH 46 60 ATOM 60 O LIG 1 11.921 -0.458 1.778 0.00 0.00 -0.477 OA BRANCH 60 61 ATOM 61 C LIG 1 12.735 0.706 1.756 0.00 0.00 +0.324 C BRANCH 61 65 ATOM 62 C LIG 1 13.662 0.359 -1.909 0.00 0.00 +0.128 C ATOM 63 N LIG 1 13.405 0.117 -0.514 0.00 0.00 -0.316 N ATOM 64 H LIG 1 13.094 -0.807 -0.229 0.00 0.00 +0.148 HD ATOM 65 C LIG 1 13.124 1.158 0.348 0.00 0.00 +0.250 C ATOM 66 O LIG 1 13.197 2.343 0.038 0.00 0.00 -0.272 OA ENDBRANCH 61 65 ENDBRANCH 60 61 ENDBRANCH 46 60 ENDBRANCH 44 53 ENDBRANCH 37 44 ENDBRANCH 1 42 TORSDOF 10