REMARK Name = BDB038262 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.585 -2.107 2.374 0.00 0.00 -0.300 N ATOM 2 C LIG 1 1.348 -2.718 2.846 0.00 0.00 +0.108 C ATOM 3 C LIG 1 0.404 -2.945 1.664 0.00 0.00 +0.026 C ATOM 4 C LIG 1 0.004 -1.613 0.969 0.00 0.00 -0.024 C ATOM 5 C LIG 1 -1.249 -1.002 1.654 0.00 0.00 +0.022 C ATOM 6 C LIG 1 -2.542 -1.471 0.989 0.00 0.00 +0.085 C ATOM 7 N LIG 1 -2.641 -0.968 -0.387 0.00 0.00 -0.302 NA ATOM 8 C LIG 1 -1.359 -0.961 -1.107 0.00 0.00 +0.085 C ATOM 9 C LIG 1 -0.323 -1.924 -0.519 0.00 0.00 +0.022 C ATOM 10 C LIG 1 1.171 -0.588 1.077 0.00 0.00 +0.026 C ATOM 11 C LIG 1 2.542 -1.260 1.186 0.00 0.00 +0.108 C ENDROOT BRANCH 1 17 ATOM 12 C LIG 1 5.679 -1.040 3.845 0.00 0.00 +0.147 A ATOM 13 C LIG 1 5.542 -1.469 5.157 0.00 0.00 +0.099 A ATOM 14 CL LIG 1 6.737 -1.212 6.367 0.00 0.00 -0.078 Cl ATOM 15 C LIG 1 4.370 -2.114 5.461 0.00 0.00 +0.137 A ATOM 16 N LIG 1 3.386 -2.332 4.567 0.00 0.00 -0.221 NA ATOM 17 C LIG 1 3.574 -1.885 3.314 0.00 0.00 +0.220 A ATOM 18 N LIG 1 4.700 -1.254 2.941 0.00 0.00 -0.198 NA BRANCH 12 19 ATOM 19 N LIG 1 6.888 -0.405 3.454 0.00 0.00 -0.298 N ATOM 20 H LIG 1 7.213 0.210 4.195 0.00 0.00 +0.154 HD BRANCH 19 28 ATOM 21 C LIG 1 10.574 2.635 -0.350 0.00 0.00 +0.186 A ATOM 22 C LIG 1 10.122 1.999 -1.641 0.00 0.00 +0.294 A ATOM 23 O LIG 1 10.719 2.308 -2.676 0.00 0.00 -0.264 OA ATOM 24 N LIG 1 9.057 1.085 -1.608 0.00 0.00 -0.303 N ATOM 25 C LIG 1 8.463 0.692 -0.362 0.00 0.00 +0.053 A ATOM 26 C LIG 1 8.927 1.270 0.827 0.00 0.00 +0.004 A ATOM 27 C LIG 1 8.384 0.903 2.074 0.00 0.00 +0.033 A ATOM 28 C LIG 1 7.350 -0.034 2.179 0.00 0.00 +0.033 A ATOM 29 C LIG 1 6.911 -0.626 0.998 0.00 0.00 +0.025 A ATOM 30 C LIG 1 7.449 -0.264 -0.248 0.00 0.00 +0.028 A ATOM 31 C LIG 1 9.992 2.267 0.799 0.00 0.00 +0.061 A BRANCH 24 32 ATOM 32 C LIG 1 8.630 0.534 -2.912 0.00 0.00 +0.085 C ATOM 33 C LIG 1 8.973 -0.947 -3.097 0.00 0.00 +0.030 C ATOM 34 C LIG 1 7.195 0.900 -3.306 0.00 0.00 +0.030 C ENDBRANCH 24 32 BRANCH 21 35 ATOM 35 O LIG 1 11.597 3.560 -0.479 0.00 0.00 -0.477 OA BRANCH 35 36 ATOM 36 C LIG 1 12.179 4.130 0.683 0.00 0.00 +0.324 C BRANCH 36 40 ATOM 37 C LIG 1 14.655 1.290 1.196 0.00 0.00 +0.128 C ATOM 38 N LIG 1 13.841 2.347 0.655 0.00 0.00 -0.316 N ATOM 39 H LIG 1 13.601 2.317 -0.332 0.00 0.00 +0.148 HD ATOM 40 C LIG 1 13.069 3.159 1.460 0.00 0.00 +0.250 C ATOM 41 O LIG 1 13.097 3.139 2.688 0.00 0.00 -0.272 OA ENDBRANCH 36 40 ENDBRANCH 35 36 ENDBRANCH 21 35 ENDBRANCH 19 28 ENDBRANCH 12 19 ENDBRANCH 1 17 BRANCH 7 42 ATOM 42 C LIG 1 -3.721 -1.640 -1.118 0.00 0.00 +0.088 C BRANCH 42 43 ATOM 43 C LIG 1 -4.304 -0.774 -2.256 0.00 0.00 +0.006 C ATOM 44 C LIG 1 -5.411 -1.560 -2.986 0.00 0.00 +0.024 C ATOM 45 C LIG 1 -6.107 -0.703 -4.044 0.00 0.00 +0.105 C ATOM 46 N LIG 1 -6.649 0.516 -3.420 0.00 0.00 -0.330 N ATOM 47 C LIG 1 -5.604 1.346 -2.800 0.00 0.00 +0.105 C ATOM 48 C LIG 1 -4.854 0.564 -1.721 0.00 0.00 +0.024 C BRANCH 46 49 ATOM 49 C LIG 1 -7.939 0.465 -2.885 0.00 0.00 +0.030 A ATOM 50 C LIG 1 -8.266 1.012 -1.631 0.00 0.00 +0.037 A ATOM 51 C LIG 1 -9.569 0.916 -1.175 0.00 0.00 +0.051 A ATOM 52 C LIG 1 -10.164 1.364 0.082 0.00 0.00 +0.255 C ATOM 53 N LIG 1 -11.491 1.026 0.033 0.00 0.00 -0.222 N ATOM 54 C LIG 1 -11.800 0.393 -1.138 0.00 0.00 +0.254 C ATOM 55 O LIG 1 -12.875 -0.029 -1.516 0.00 0.00 -0.270 OA ATOM 56 O LIG 1 -9.542 1.899 0.981 0.00 0.00 -0.270 OA ATOM 57 C LIG 1 -10.566 0.319 -1.914 0.00 0.00 +0.050 A ATOM 58 C LIG 1 -10.318 -0.203 -3.161 0.00 0.00 +0.015 A ATOM 59 C LIG 1 -9.000 -0.116 -3.636 0.00 0.00 +0.024 A BRANCH 53 60 ATOM 60 C LIG 1 -12.429 1.322 1.107 0.00 0.00 +0.171 C ATOM 61 C LIG 1 -13.546 2.217 0.572 0.00 0.00 +0.240 C ATOM 62 O LIG 1 -13.326 3.296 0.023 0.00 0.00 -0.273 OA ATOM 63 N LIG 1 -14.828 1.739 0.676 0.00 0.00 -0.255 N ATOM 64 H LIG 1 -15.546 2.342 0.298 0.00 0.00 +0.158 HD ATOM 65 C LIG 1 -15.221 0.442 0.884 0.00 0.00 +0.219 C ATOM 66 O LIG 1 -16.394 0.111 0.729 0.00 0.00 -0.275 OA ATOM 67 C LIG 1 -14.150 -0.554 1.255 0.00 0.00 +0.098 C ATOM 68 C LIG 1 -12.936 0.107 1.880 0.00 0.00 +0.041 C ENDBRANCH 53 60 ENDBRANCH 46 49 ENDBRANCH 42 43 ENDBRANCH 7 42 TORSDOF 11