REMARK Name = BDB042115 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.845 1.889 -0.767 0.00 0.00 -0.298 NA ATOM 2 C LIG 1 0.575 0.668 -0.000 0.00 0.00 +0.085 C ATOM 3 C LIG 1 -0.653 -0.102 -0.494 0.00 0.00 +0.022 C ATOM 4 C LIG 1 -1.954 0.747 -0.415 0.00 0.00 -0.025 C ATOM 5 C LIG 1 -2.671 0.552 0.944 0.00 0.00 +0.022 C ATOM 6 C LIG 1 -3.341 -0.821 1.095 0.00 0.00 +0.086 C ATOM 7 N LIG 1 -4.263 -1.180 0.001 0.00 0.00 -0.292 NA ATOM 8 C LIG 1 -3.544 -1.069 -1.282 0.00 0.00 +0.086 C ATOM 9 C LIG 1 -2.926 0.311 -1.539 0.00 0.00 +0.022 C ATOM 10 C LIG 1 -1.599 2.250 -0.577 0.00 0.00 +0.022 C ATOM 11 C LIG 1 -0.343 2.447 -1.425 0.00 0.00 +0.085 C ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 1.957 1.769 -1.718 0.00 0.00 +0.122 C BRANCH 12 19 ATOM 13 N LIG 1 7.293 0.263 0.791 0.00 0.00 -0.282 N ATOM 14 C LIG 1 7.084 1.634 0.815 0.00 0.00 +0.248 C ATOM 15 O LIG 1 7.820 2.496 1.252 0.00 0.00 -0.270 OA ATOM 16 C LIG 1 5.774 1.874 0.201 0.00 0.00 +0.044 A ATOM 17 C LIG 1 5.271 0.650 -0.241 0.00 0.00 -0.018 A ATOM 18 C LIG 1 4.040 0.586 -0.872 0.00 0.00 +0.013 A ATOM 19 C LIG 1 3.313 1.779 -1.047 0.00 0.00 +0.002 A ATOM 20 C LIG 1 3.859 3.000 -0.589 0.00 0.00 +0.129 A ATOM 21 F LIG 1 3.181 4.142 -0.777 0.00 0.00 -0.205 F ATOM 22 C LIG 1 5.098 3.064 0.040 0.00 0.00 +0.052 A ATOM 23 C LIG 1 6.245 -0.441 0.062 0.00 0.00 +0.144 C BRANCH 13 30 ATOM 24 O LIG 1 11.548 -3.184 0.860 0.00 0.00 -0.275 OA ATOM 25 C LIG 1 10.729 -2.278 0.988 0.00 0.00 +0.219 C ATOM 26 N LIG 1 10.559 -1.334 0.007 0.00 0.00 -0.255 N ATOM 27 H LIG 1 11.092 -1.506 -0.836 0.00 0.00 +0.158 HD ATOM 28 C LIG 1 9.431 -0.567 -0.175 0.00 0.00 +0.240 C ATOM 29 O LIG 1 9.145 -0.141 -1.292 0.00 0.00 -0.273 OA ATOM 30 C LIG 1 8.595 -0.322 1.092 0.00 0.00 +0.163 C ATOM 31 C LIG 1 8.481 -1.629 1.870 0.00 0.00 +0.041 C ATOM 32 C LIG 1 9.874 -2.129 2.224 0.00 0.00 +0.098 C ENDBRANCH 13 30 ENDBRANCH 12 19 ENDBRANCH 1 12 BRANCH 7 33 ATOM 33 C LIG 1 -5.543 -0.407 0.037 0.00 0.00 +0.117 C BRANCH 33 34 ATOM 34 C LIG 1 -6.497 -0.740 -1.121 0.00 0.00 -0.026 A ATOM 35 C LIG 1 -7.100 0.300 -1.851 0.00 0.00 +0.005 A ATOM 36 C LIG 1 -7.982 0.019 -2.896 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -8.278 -1.302 -3.225 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -7.694 -2.345 -2.509 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -6.813 -2.066 -1.463 0.00 0.00 +0.005 A ENDBRANCH 33 34 BRANCH 33 40 ATOM 40 C LIG 1 -6.303 -0.539 1.367 0.00 0.00 -0.026 A ATOM 41 C LIG 1 -6.501 -1.786 1.986 0.00 0.00 +0.005 A ATOM 42 C LIG 1 -7.209 -1.883 3.186 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -7.733 -0.739 3.781 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -7.553 0.504 3.178 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -6.845 0.604 1.978 0.00 0.00 +0.005 A ENDBRANCH 33 40 ENDBRANCH 7 33 TORSDOF 6