REMARK Name = BDB064889 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.813 -0.927 2.022 0.00 0.00 +0.071 A ATOM 2 C LIG 1 0.862 -0.385 1.194 0.00 0.00 +0.132 A ATOM 3 N LIG 1 -0.195 -1.251 1.208 0.00 0.00 -0.266 N ATOM 4 N LIG 1 -0.015 -2.296 2.046 0.00 0.00 -0.177 NA ATOM 5 C LIG 1 1.214 -2.097 2.532 0.00 0.00 +0.157 A ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -1.422 -1.175 0.426 0.00 0.00 +0.110 C ATOM 7 C LIG 1 -1.183 -0.789 -1.036 0.00 0.00 +0.042 C ATOM 8 C LIG 1 -2.502 -0.875 -1.807 0.00 0.00 +0.086 C ATOM 9 N LIG 1 -3.653 -0.244 -1.136 0.00 0.00 -0.302 NA ATOM 10 C LIG 1 -3.268 0.530 0.051 0.00 0.00 +0.086 C ATOM 11 C LIG 1 -2.469 -0.265 1.084 0.00 0.00 +0.042 C BRANCH 9 12 ATOM 12 C LIG 1 -4.743 -1.193 -0.854 0.00 0.00 +0.088 C BRANCH 12 13 ATOM 13 C LIG 1 -5.459 -1.700 -2.131 0.00 0.00 +0.006 C ATOM 14 C LIG 1 -6.534 -2.746 -1.783 0.00 0.00 +0.024 C ATOM 15 C LIG 1 -7.775 -2.130 -1.137 0.00 0.00 +0.105 C ATOM 16 N LIG 1 -8.306 -1.069 -2.004 0.00 0.00 -0.330 N ATOM 17 C LIG 1 -7.346 0.016 -2.293 0.00 0.00 +0.105 C ATOM 18 C LIG 1 -6.099 -0.570 -2.957 0.00 0.00 +0.024 C BRANCH 16 19 ATOM 19 C LIG 1 -9.617 -0.623 -1.766 0.00 0.00 +0.030 A ATOM 20 C LIG 1 -10.283 -0.820 -0.545 0.00 0.00 +0.037 A ATOM 21 C LIG 1 -11.589 -0.376 -0.432 0.00 0.00 +0.051 A ATOM 22 C LIG 1 -12.513 -0.449 0.697 0.00 0.00 +0.255 C ATOM 23 N LIG 1 -13.701 0.084 0.268 0.00 0.00 -0.222 N ATOM 24 C LIG 1 -13.601 0.565 -1.009 0.00 0.00 +0.254 C ATOM 25 O LIG 1 -14.428 1.158 -1.674 0.00 0.00 -0.270 OA ATOM 26 O LIG 1 -12.233 -0.913 1.787 0.00 0.00 -0.270 OA ATOM 27 C LIG 1 -12.251 0.245 -1.471 0.00 0.00 +0.050 A ATOM 28 C LIG 1 -11.645 0.465 -2.686 0.00 0.00 +0.015 A ATOM 29 C LIG 1 -10.322 0.021 -2.822 0.00 0.00 +0.024 A BRANCH 23 30 ATOM 30 C LIG 1 -14.835 0.293 1.156 0.00 0.00 +0.171 C ATOM 31 C LIG 1 -14.848 1.750 1.631 0.00 0.00 +0.240 C ATOM 32 O LIG 1 -13.858 2.481 1.634 0.00 0.00 -0.273 OA ATOM 33 N LIG 1 -16.048 2.203 2.133 0.00 0.00 -0.255 N ATOM 34 H LIG 1 -16.059 3.167 2.440 0.00 0.00 +0.158 HD ATOM 35 C LIG 1 -17.271 1.580 2.075 0.00 0.00 +0.219 C ATOM 36 O LIG 1 -18.292 2.147 2.453 0.00 0.00 -0.275 OA ATOM 37 C LIG 1 -17.277 0.152 1.577 0.00 0.00 +0.098 C ATOM 38 C LIG 1 -16.184 -0.071 0.543 0.00 0.00 +0.041 C ENDBRANCH 23 30 ENDBRANCH 16 19 ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 6 BRANCH 1 39 ATOM 39 N LIG 1 3.057 -0.487 2.294 0.00 0.00 -0.281 N ATOM 40 H LIG 1 3.690 -1.041 2.860 0.00 0.00 +0.155 HD BRANCH 39 46 ATOM 41 C LIG 1 5.900 1.549 1.601 0.00 0.00 +0.111 A ATOM 42 C LIG 1 5.397 2.534 0.776 0.00 0.00 +0.167 A ATOM 43 F LIG 1 6.151 3.513 0.260 0.00 0.00 -0.202 F ATOM 44 C LIG 1 4.056 2.466 0.496 0.00 0.00 +0.155 A ATOM 45 N LIG 1 3.244 1.502 0.973 0.00 0.00 -0.220 NA ATOM 46 C LIG 1 3.798 0.577 1.774 0.00 0.00 +0.220 A ATOM 47 N LIG 1 5.098 0.581 2.120 0.00 0.00 -0.211 NA BRANCH 41 53 ATOM 48 C LIG 1 10.729 1.835 0.263 0.00 0.00 +0.044 C ATOM 49 C LIG 1 9.716 1.556 1.341 0.00 0.00 -0.045 A ATOM 50 C LIG 1 10.083 1.114 2.626 0.00 0.00 -0.027 A ATOM 51 C LIG 1 9.069 0.853 3.564 0.00 0.00 +0.006 A ATOM 52 C LIG 1 7.720 1.012 3.234 0.00 0.00 +0.010 A ATOM 53 C LIG 1 7.329 1.436 1.956 0.00 0.00 +0.004 A ATOM 54 C LIG 1 8.349 1.702 1.026 0.00 0.00 +0.013 A BRANCH 50 55 ATOM 55 C LIG 1 11.518 0.846 3.029 0.00 0.00 +0.140 C BRANCH 55 56 ATOM 56 N LIG 1 11.819 -0.569 2.913 0.00 0.00 -0.306 N ATOM 57 H LIG 1 11.207 -1.195 3.418 0.00 0.00 +0.149 HD ATOM 58 C LIG 1 12.524 -1.241 1.946 0.00 0.00 +0.266 C ATOM 59 O LIG 1 12.365 -2.461 1.866 0.00 0.00 -0.268 OA BRANCH 58 60 ATOM 60 C LIG 1 13.424 -0.535 1.045 0.00 0.00 +0.167 A ATOM 61 N LIG 1 13.962 0.708 1.257 0.00 0.00 -0.125 NA ATOM 62 N LIG 1 14.715 1.026 0.213 0.00 0.00 -0.064 NA ATOM 63 N LIG 1 14.708 -0.021 -0.636 0.00 0.00 -0.246 N ATOM 64 C LIG 1 13.905 -1.017 -0.158 0.00 0.00 +0.144 A BRANCH 63 65 ATOM 65 C LIG 1 15.421 0.029 -1.920 0.00 0.00 +0.057 C ATOM 66 C LIG 1 14.399 0.262 -3.048 0.00 0.00 +0.036 C ATOM 67 C LIG 1 16.171 -1.295 -2.171 0.00 0.00 +0.036 C ATOM 68 C LIG 1 16.463 1.170 -1.955 0.00 0.00 +0.036 C ENDBRANCH 63 65 ENDBRANCH 58 60 ENDBRANCH 55 56 ENDBRANCH 50 55 ENDBRANCH 41 53 ENDBRANCH 39 46 ENDBRANCH 1 39 TORSDOF 12