REMARK Name = BDB004162 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.872 0.103 0.173 0.00 0.00 +0.019 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.917 0.552 1.196 0.00 0.00 +0.104 C BRANCH 2 4 ATOM 3 C LIG 1 -3.845 -0.952 0.847 0.00 0.00 +0.215 C ATOM 4 N LIG 1 -3.276 0.303 0.763 0.00 0.00 -0.315 N ATOM 5 H LIG 1 -3.787 1.059 0.327 0.00 0.00 +0.149 HD ATOM 6 O LIG 1 -3.240 -1.934 1.260 0.00 0.00 -0.276 OA BRANCH 3 7 ATOM 7 C LIG 1 -5.256 -1.009 0.297 0.00 0.00 +0.130 C BRANCH 7 15 ATOM 8 C LIG 1 -9.733 3.180 -0.092 0.00 0.00 +0.052 C ATOM 9 C LIG 1 -9.186 1.855 0.334 0.00 0.00 -0.008 A ATOM 10 C LIG 1 -8.975 0.720 -0.437 0.00 0.00 -0.029 A ATOM 11 C LIG 1 -9.245 0.665 -1.912 0.00 0.00 +0.045 C ATOM 12 C LIG 1 -8.467 -0.387 0.368 0.00 0.00 +0.035 A ATOM 13 C LIG 1 -8.277 -1.769 -0.088 0.00 0.00 +0.076 C ATOM 14 N LIG 1 -7.244 -2.479 0.186 0.00 0.00 -0.271 NA ATOM 15 C LIG 1 -6.114 -2.052 1.018 0.00 0.00 +0.183 C ATOM 16 C LIG 1 -6.552 -1.636 2.388 0.00 0.00 +0.163 A ATOM 17 N LIG 1 -7.501 -0.657 2.643 0.00 0.00 -0.275 N ATOM 18 C LIG 1 -7.509 -0.553 4.030 0.00 0.00 +0.135 A ATOM 19 C LIG 1 -8.414 0.286 4.851 0.00 0.00 +0.088 C ATOM 20 N LIG 1 -6.632 -1.392 4.542 0.00 0.00 -0.134 NA ATOM 21 N LIG 1 -6.040 -2.070 3.520 0.00 0.00 -0.132 NA ATOM 22 C LIG 1 -8.196 0.047 1.653 0.00 0.00 +0.097 A ATOM 23 S LIG 1 -8.707 1.627 1.952 0.00 0.00 -0.075 S BRANCH 13 24 ATOM 24 C LIG 1 -9.361 -2.407 -0.896 0.00 0.00 +0.001 A ATOM 25 C LIG 1 -10.713 -2.158 -0.622 0.00 0.00 +0.011 A ATOM 26 C LIG 1 -11.707 -2.777 -1.386 0.00 0.00 +0.020 A ATOM 27 C LIG 1 -11.350 -3.653 -2.412 0.00 0.00 +0.041 A ATOM 28 CL LIG 1 -12.575 -4.409 -3.352 0.00 0.00 -0.084 Cl ATOM 29 C LIG 1 -10.008 -3.922 -2.676 0.00 0.00 +0.020 A ATOM 30 C LIG 1 -9.013 -3.305 -1.914 0.00 0.00 +0.011 A ENDBRANCH 13 24 ENDBRANCH 7 15 ENDBRANCH 3 7 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 31 ATOM 31 C LIG 1 -0.965 0.878 -1.145 0.00 0.00 +0.002 C BRANCH 31 32 ATOM 32 C LIG 1 0.039 0.400 -2.199 0.00 0.00 +0.000 C BRANCH 32 33 ATOM 33 C LIG 1 1.518 0.567 -1.834 0.00 0.00 +0.005 C BRANCH 33 34 ATOM 34 C LIG 1 1.929 2.029 -1.637 0.00 0.00 +0.036 C BRANCH 34 35 ATOM 35 C LIG 1 3.421 2.168 -1.399 0.00 0.00 -0.040 A ATOM 36 C LIG 1 4.018 2.026 -0.112 0.00 0.00 -0.014 A ATOM 37 C LIG 1 5.427 2.165 0.015 0.00 0.00 -0.006 A ATOM 38 C LIG 1 6.009 2.014 1.299 0.00 0.00 +0.045 A ATOM 39 C LIG 1 5.241 1.771 2.442 0.00 0.00 +0.014 A ATOM 40 C LIG 1 3.869 1.637 2.318 0.00 0.00 +0.001 A ATOM 41 C LIG 1 6.191 2.451 -1.139 0.00 0.00 +0.009 A ATOM 42 C LIG 1 5.600 2.578 -2.392 0.00 0.00 +0.001 A ATOM 43 C LIG 1 3.271 1.756 1.061 0.00 0.00 +0.009 A ATOM 44 C LIG 1 4.227 2.433 -2.522 0.00 0.00 +0.004 A BRANCH 38 45 ATOM 45 C LIG 1 7.470 2.109 1.499 0.00 0.00 +0.247 C ATOM 46 N LIG 1 8.226 1.000 1.173 0.00 0.00 -0.296 N ATOM 47 C LIG 1 9.679 1.051 1.206 0.00 0.00 +0.124 C ATOM 48 C LIG 1 10.147 -0.255 0.530 0.00 0.00 +0.064 C ATOM 49 C LIG 1 10.285 -0.047 -0.986 0.00 0.00 +0.227 C ATOM 50 O LIG 1 10.163 1.039 -1.545 0.00 0.00 -0.275 OA ATOM 51 N LIG 1 10.465 -1.181 -1.738 0.00 0.00 -0.256 N ATOM 52 H LIG 1 10.153 -0.992 -2.687 0.00 0.00 +0.157 HD ATOM 53 C LIG 1 11.704 -1.726 -1.919 0.00 0.00 +0.219 C ATOM 54 O LIG 1 12.057 -2.035 -3.058 0.00 0.00 -0.275 OA ATOM 55 C LIG 1 12.657 -1.843 -0.755 0.00 0.00 +0.096 C ATOM 56 C LIG 1 12.009 -2.040 0.604 0.00 0.00 +0.010 C ATOM 57 C LIG 1 11.458 -0.732 1.167 0.00 0.00 +0.018 C ATOM 58 C LIG 1 8.961 -1.199 0.832 0.00 0.00 +0.036 C ATOM 59 C LIG 1 7.741 -0.292 0.725 0.00 0.00 +0.109 C ATOM 60 O LIG 1 7.941 3.147 1.952 0.00 0.00 -0.270 OA ENDBRANCH 38 45 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 11