REMARK Name = BDB038298 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.845 -1.894 2.367 0.00 0.00 -0.300 N ATOM 2 C LIG 1 0.470 -1.904 2.859 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -0.501 -2.244 1.730 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -0.404 -1.244 0.559 0.00 0.00 +0.006 C ATOM 5 C LIG 1 1.034 -0.709 0.387 0.00 0.00 +0.024 C ATOM 6 C LIG 1 2.075 -1.677 0.941 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.985 -0.763 3.700 0.00 0.00 +0.147 A ATOM 8 C LIG 1 4.719 -0.697 5.059 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 5.874 -0.192 6.227 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 3.449 -1.047 5.441 0.00 0.00 +0.137 A ATOM 11 N LIG 1 2.490 -1.432 4.576 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 2.810 -1.483 3.272 0.00 0.00 +0.220 A ATOM 13 N LIG 1 4.037 -1.167 2.827 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 6.283 -0.424 3.234 0.00 0.00 -0.298 N ATOM 15 H LIG 1 6.630 0.387 3.738 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 10.169 1.042 -1.250 0.00 0.00 +0.186 A ATOM 17 C LIG 1 9.777 -0.042 -2.226 0.00 0.00 +0.294 A ATOM 18 O LIG 1 10.443 -0.166 -3.256 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 8.656 -0.832 -1.935 0.00 0.00 -0.303 N ATOM 20 C LIG 1 8.025 -0.764 -0.646 0.00 0.00 +0.053 A ATOM 21 C LIG 1 8.443 0.214 0.266 0.00 0.00 +0.004 A ATOM 22 C LIG 1 7.851 0.315 1.540 0.00 0.00 +0.033 A ATOM 23 C LIG 1 6.819 -0.541 1.937 0.00 0.00 +0.033 A ATOM 24 C LIG 1 6.432 -1.535 1.042 0.00 0.00 +0.025 A ATOM 25 C LIG 1 7.020 -1.646 -0.228 0.00 0.00 +0.028 A ATOM 26 C LIG 1 9.508 1.145 -0.088 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 8.216 -1.827 -2.940 0.00 0.00 +0.085 C ATOM 28 C LIG 1 7.988 -1.230 -4.338 0.00 0.00 +0.030 C ATOM 29 C LIG 1 9.162 -3.029 -2.997 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 11.206 1.857 -1.662 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 11.473 3.069 -0.986 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 13.811 4.253 1.772 0.00 0.00 +0.128 C ATOM 33 N LIG 1 12.915 4.183 0.644 0.00 0.00 -0.316 N ATOM 34 H LIG 1 12.978 4.915 -0.052 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 12.319 2.983 0.295 0.00 0.00 +0.250 C ATOM 36 O LIG 1 12.431 1.966 0.972 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 -1.410 -0.084 0.742 0.00 0.00 +0.088 C BRANCH 37 38 ATOM 38 N LIG 1 -1.377 0.867 -0.381 0.00 0.00 -0.301 NA ATOM 39 C LIG 1 -2.127 0.396 -1.560 0.00 0.00 +0.093 C ATOM 40 C LIG 1 -3.563 0.913 -1.415 0.00 0.00 +0.002 C ATOM 41 C LIG 1 -4.597 -0.199 -1.161 0.00 0.00 +0.113 C ATOM 42 N LIG 1 -5.853 0.349 -1.682 0.00 0.00 -0.329 N ATOM 43 C LIG 1 -5.617 1.548 -2.486 0.00 0.00 +0.106 C ATOM 44 C LIG 1 -4.104 1.546 -2.702 0.00 0.00 +0.028 C ATOM 45 C LIG 1 -3.502 1.923 -0.254 0.00 0.00 +0.025 C ATOM 46 C LIG 1 -2.015 2.145 -0.037 0.00 0.00 +0.085 C BRANCH 42 47 ATOM 47 C LIG 1 -7.101 -0.099 -1.317 0.00 0.00 +0.030 A ATOM 48 C LIG 1 -8.259 0.646 -1.603 0.00 0.00 +0.037 A ATOM 49 C LIG 1 -9.489 0.159 -1.195 0.00 0.00 +0.051 A ATOM 50 C LIG 1 -10.824 0.737 -1.327 0.00 0.00 +0.255 C ATOM 51 N LIG 1 -11.697 -0.156 -0.765 0.00 0.00 -0.222 N ATOM 52 C LIG 1 -11.036 -1.229 -0.229 0.00 0.00 +0.254 C ATOM 53 O LIG 1 -11.481 -2.165 0.406 0.00 0.00 -0.270 OA ATOM 54 O LIG 1 -11.061 1.810 -1.849 0.00 0.00 -0.270 OA ATOM 55 C LIG 1 -9.619 -1.039 -0.528 0.00 0.00 +0.050 A ATOM 56 C LIG 1 -8.526 -1.819 -0.234 0.00 0.00 +0.015 A ATOM 57 C LIG 1 -7.271 -1.337 -0.637 0.00 0.00 +0.024 A BRANCH 51 58 ATOM 58 C LIG 1 -13.106 0.141 -0.563 0.00 0.00 +0.171 C ATOM 59 C LIG 1 -13.320 0.612 0.880 0.00 0.00 +0.240 C ATOM 60 O LIG 1 -12.431 1.082 1.588 0.00 0.00 -0.273 OA ATOM 61 N LIG 1 -14.614 0.540 1.346 0.00 0.00 -0.255 N ATOM 62 H LIG 1 -14.755 0.842 2.301 0.00 0.00 +0.158 HD ATOM 63 C LIG 1 -15.683 -0.091 0.758 0.00 0.00 +0.219 C ATOM 64 O LIG 1 -16.753 -0.202 1.347 0.00 0.00 -0.275 OA ATOM 65 C LIG 1 -15.482 -0.581 -0.657 0.00 0.00 +0.098 C ATOM 66 C LIG 1 -14.043 -1.020 -0.885 0.00 0.00 +0.041 C ENDBRANCH 51 58 ENDBRANCH 42 47 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 11