REMARK Name = BDB038205 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.172 -1.230 -2.755 0.00 0.00 -0.300 N ATOM 2 C LIG 1 -0.844 -1.582 -3.253 0.00 0.00 +0.108 C ATOM 3 C LIG 1 0.247 -0.947 -2.385 0.00 0.00 +0.024 C ATOM 4 C LIG 1 0.040 0.574 -2.269 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -1.384 0.875 -1.758 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -2.432 0.206 -2.654 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -4.423 -2.401 -0.213 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -3.805 -3.568 0.214 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -4.446 -4.581 1.446 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -2.625 -3.889 -0.408 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -2.068 -3.144 -1.381 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -2.702 -2.016 -1.739 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -3.863 -1.639 -1.175 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -5.688 -2.060 0.328 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -5.753 -2.339 1.302 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 -10.889 1.054 1.061 0.00 0.00 +0.186 A ATOM 17 C LIG 1 -10.897 1.765 -0.271 0.00 0.00 +0.294 A ATOM 18 O LIG 1 -11.911 2.394 -0.582 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 -9.763 1.675 -1.087 0.00 0.00 -0.303 N ATOM 20 C LIG 1 -8.703 0.757 -0.769 0.00 0.00 +0.053 A ATOM 21 C LIG 1 -8.741 0.068 0.450 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -7.720 -0.838 0.798 0.00 0.00 +0.033 A ATOM 23 C LIG 1 -6.634 -1.091 -0.050 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -6.627 -0.435 -1.278 0.00 0.00 +0.025 A ATOM 25 C LIG 1 -7.635 0.479 -1.630 0.00 0.00 +0.028 A ATOM 26 C LIG 1 -9.853 0.263 1.375 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 -9.741 2.451 -2.348 0.00 0.00 +0.085 C ATOM 28 C LIG 1 -10.027 3.948 -2.150 0.00 0.00 +0.030 C ATOM 29 C LIG 1 -10.666 1.842 -3.403 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 -12.006 1.276 1.850 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 -12.204 0.495 3.019 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 -13.823 -2.424 1.177 0.00 0.00 +0.128 C ATOM 33 N LIG 1 -13.343 -1.137 1.606 0.00 0.00 -0.316 N ATOM 34 H LIG 1 -13.569 -0.315 1.053 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 -12.587 -0.961 2.744 0.00 0.00 +0.250 C ATOM 36 O LIG 1 -12.260 -1.873 3.498 0.00 0.00 -0.272 OA ENDBRANCH 31 35 ENDBRANCH 30 31 ENDBRANCH 16 30 ENDBRANCH 14 23 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 37 ATOM 37 C LIG 1 1.126 1.290 -1.435 0.00 0.00 +0.088 C BRANCH 37 38 ATOM 38 N LIG 1 1.210 0.817 -0.046 0.00 0.00 -0.301 NA ATOM 39 C LIG 1 2.282 -0.185 0.120 0.00 0.00 +0.092 C ATOM 40 C LIG 1 3.221 0.892 0.729 0.00 0.00 -0.001 C ATOM 41 C LIG 1 4.301 1.402 -0.243 0.00 0.00 +0.028 C ATOM 42 C LIG 1 5.552 1.862 0.506 0.00 0.00 +0.106 C ATOM 43 N LIG 1 6.096 0.746 1.284 0.00 0.00 -0.330 N ATOM 44 C LIG 1 5.145 -0.150 1.957 0.00 0.00 +0.106 C ATOM 45 C LIG 1 3.787 0.531 2.108 0.00 0.00 +0.028 C ATOM 46 C LIG 1 1.944 1.770 0.807 0.00 0.00 +0.092 C BRANCH 43 47 ATOM 47 C LIG 1 7.442 0.700 1.628 0.00 0.00 +0.033 A ATOM 48 C LIG 1 8.058 -0.518 1.986 0.00 0.00 +0.069 A ATOM 49 C LIG 1 9.418 -0.602 2.319 0.00 0.00 +0.134 A ATOM 50 C LIG 1 10.196 0.558 2.255 0.00 0.00 +0.078 A ATOM 51 C LIG 1 9.613 1.785 1.938 0.00 0.00 +0.018 A ATOM 52 C LIG 1 8.254 1.845 1.619 0.00 0.00 +0.024 A BRANCH 50 53 ATOM 53 C LIG 1 11.635 0.550 2.575 0.00 0.00 +0.248 C ATOM 54 N LIG 1 12.538 0.035 1.678 0.00 0.00 -0.300 N ATOM 55 H LIG 1 13.463 -0.050 2.087 0.00 0.00 +0.150 HD ATOM 56 O LIG 1 12.022 1.061 3.621 0.00 0.00 -0.270 OA BRANCH 54 57 ATOM 57 C LIG 1 12.277 -0.680 0.429 0.00 0.00 +0.160 C ATOM 58 C LIG 1 13.552 -1.440 0.036 0.00 0.00 +0.240 C ATOM 59 O LIG 1 13.962 -2.416 0.664 0.00 0.00 -0.273 OA ATOM 60 N LIG 1 14.312 -0.905 -0.975 0.00 0.00 -0.255 N ATOM 61 H LIG 1 15.174 -1.391 -1.181 0.00 0.00 +0.158 HD ATOM 62 C LIG 1 14.182 0.333 -1.552 0.00 0.00 +0.219 C ATOM 63 O LIG 1 15.047 0.775 -2.303 0.00 0.00 -0.275 OA ATOM 64 C LIG 1 12.972 1.139 -1.154 0.00 0.00 +0.098 C ATOM 65 C LIG 1 11.832 0.236 -0.711 0.00 0.00 +0.041 C ENDBRANCH 54 57 ENDBRANCH 50 53 BRANCH 49 66 ATOM 66 O LIG 1 10.055 -1.760 2.675 0.00 0.00 -0.494 OA ATOM 67 C LIG 1 9.240 -2.832 3.134 0.00 0.00 +0.277 C ENDBRANCH 49 66 ENDBRANCH 43 47 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 13