REMARK Name = BDB004170 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.851 -2.345 -1.164 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.381 -2.219 -2.064 0.00 0.00 +0.000 C BRANCH 2 3 ATOM 3 C LIG 1 1.547 -1.403 -1.496 0.00 0.00 +0.002 C BRANCH 3 4 ATOM 4 C LIG 1 2.099 -1.952 -0.175 0.00 0.00 +0.019 C BRANCH 4 5 ATOM 5 C LIG 1 3.321 -1.169 0.309 0.00 0.00 +0.104 C BRANCH 5 6 ATOM 6 N LIG 1 4.479 -1.396 -0.532 0.00 0.00 -0.315 N ATOM 7 H LIG 1 4.563 -0.861 -1.386 0.00 0.00 +0.149 HD ATOM 8 C LIG 1 5.455 -2.316 -0.210 0.00 0.00 +0.213 C ATOM 9 O LIG 1 5.436 -2.992 0.814 0.00 0.00 -0.276 OA BRANCH 8 10 ATOM 10 C LIG 1 6.523 -2.444 -1.280 0.00 0.00 +0.100 C BRANCH 10 11 ATOM 11 C LIG 1 7.822 -3.065 -0.768 0.00 0.00 +0.046 C BRANCH 11 12 ATOM 12 C LIG 1 8.685 -2.074 -0.029 0.00 0.00 -0.021 A ATOM 13 C LIG 1 9.573 -1.178 -0.620 0.00 0.00 +0.073 A ATOM 14 N LIG 1 9.951 -0.963 -1.963 0.00 0.00 -0.295 N ATOM 15 C LIG 1 10.911 0.067 -2.017 0.00 0.00 +0.331 A ATOM 16 N LIG 1 11.098 0.518 -0.699 0.00 0.00 -0.280 N ATOM 17 O LIG 1 11.471 0.501 -3.013 0.00 0.00 -0.246 OA ATOM 18 C LIG 1 9.573 -1.729 -3.115 0.00 0.00 +0.154 C ATOM 19 C LIG 1 10.300 -0.257 0.160 0.00 0.00 +0.071 A ATOM 20 C LIG 1 10.192 -0.210 1.537 0.00 0.00 +0.028 A ATOM 21 C LIG 1 9.311 -1.099 2.146 0.00 0.00 +0.002 A ATOM 22 C LIG 1 8.568 -2.010 1.376 0.00 0.00 +0.006 A BRANCH 16 23 ATOM 23 C LIG 1 12.040 1.567 -0.345 0.00 0.00 +0.178 C ATOM 24 C LIG 1 13.217 1.059 0.505 0.00 0.00 +0.242 C ATOM 25 O LIG 1 13.358 -0.116 0.846 0.00 0.00 -0.273 OA ATOM 26 N LIG 1 14.218 1.947 0.846 0.00 0.00 -0.255 N ATOM 27 H LIG 1 15.018 1.448 1.220 0.00 0.00 +0.158 HD ATOM 28 C LIG 1 14.578 3.145 0.273 0.00 0.00 +0.219 C ATOM 29 O LIG 1 15.768 3.433 0.159 0.00 0.00 -0.275 OA ATOM 30 C LIG 1 13.496 4.067 -0.246 0.00 0.00 +0.096 C ATOM 31 C LIG 1 12.216 3.990 0.572 0.00 0.00 +0.012 C ATOM 32 C LIG 1 11.323 2.799 0.225 0.00 0.00 +0.035 C ENDBRANCH 16 23 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 33 ATOM 33 C LIG 1 -1.483 -0.999 -0.804 0.00 0.00 +0.002 C BRANCH 33 34 ATOM 34 C LIG 1 -2.763 -1.190 0.011 0.00 0.00 +0.019 C BRANCH 34 35 ATOM 35 C LIG 1 -3.384 0.151 0.400 0.00 0.00 +0.104 C BRANCH 35 37 ATOM 36 C LIG 1 -5.793 -0.264 0.815 0.00 0.00 +0.215 C ATOM 37 N LIG 1 -4.515 -0.036 1.285 0.00 0.00 -0.315 N ATOM 38 H LIG 1 -4.330 -0.193 2.269 0.00 0.00 +0.149 HD ATOM 39 O LIG 1 -6.088 -0.235 -0.377 0.00 0.00 -0.276 OA BRANCH 36 40 ATOM 40 C LIG 1 -6.764 -0.596 1.927 0.00 0.00 +0.130 C BRANCH 40 48 ATOM 41 C LIG 1 -13.637 -0.906 -1.827 0.00 0.00 +0.052 C ATOM 42 C LIG 1 -12.580 -0.628 -0.807 0.00 0.00 -0.008 A ATOM 43 C LIG 1 -11.548 0.300 -0.857 0.00 0.00 -0.029 A ATOM 44 C LIG 1 -11.296 1.204 -2.027 0.00 0.00 +0.045 C ATOM 45 C LIG 1 -10.749 0.276 0.362 0.00 0.00 +0.035 A ATOM 46 C LIG 1 -9.687 1.228 0.728 0.00 0.00 +0.076 C ATOM 47 N LIG 1 -8.565 0.888 1.262 0.00 0.00 -0.271 NA ATOM 48 C LIG 1 -8.227 -0.520 1.475 0.00 0.00 +0.183 C ATOM 49 C LIG 1 -9.129 -1.102 2.521 0.00 0.00 +0.163 A ATOM 50 N LIG 1 -10.492 -1.238 2.316 0.00 0.00 -0.275 N ATOM 51 C LIG 1 -10.926 -1.944 3.433 0.00 0.00 +0.135 A ATOM 52 C LIG 1 -12.323 -2.317 3.752 0.00 0.00 +0.088 C ATOM 53 N LIG 1 -9.905 -2.172 4.237 0.00 0.00 -0.134 NA ATOM 54 N LIG 1 -8.784 -1.641 3.672 0.00 0.00 -0.132 NA ATOM 55 C LIG 1 -11.154 -0.771 1.174 0.00 0.00 +0.097 A ATOM 56 S LIG 1 -12.546 -1.550 0.628 0.00 0.00 -0.075 S BRANCH 46 57 ATOM 57 C LIG 1 -9.939 2.683 0.516 0.00 0.00 +0.001 A ATOM 58 C LIG 1 -8.890 3.492 0.055 0.00 0.00 +0.011 A ATOM 59 C LIG 1 -9.097 4.859 -0.141 0.00 0.00 +0.020 A ATOM 60 C LIG 1 -10.346 5.416 0.134 0.00 0.00 +0.041 A ATOM 61 CL LIG 1 -10.605 7.099 -0.116 0.00 0.00 -0.084 Cl ATOM 62 C LIG 1 -11.389 4.621 0.609 0.00 0.00 +0.020 A ATOM 63 C LIG 1 -11.186 3.252 0.807 0.00 0.00 +0.011 A ENDBRANCH 46 57 ENDBRANCH 40 48 ENDBRANCH 36 40 ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 1 33 TORSDOF 16