REMARK Name = BDB064393 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.019 -2.527 1.151 0.00 0.00 +0.103 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.643 -1.159 0.726 0.00 0.00 -0.301 NA ATOM 3 C LIG 1 0.220 -0.473 1.700 0.00 0.00 +0.085 C ATOM 4 C LIG 1 1.697 -0.453 1.300 0.00 0.00 +0.022 C ATOM 5 C LIG 1 1.935 0.274 -0.055 0.00 0.00 -0.027 C ATOM 6 C LIG 1 3.184 -0.370 -0.725 0.00 0.00 +0.007 C ATOM 7 C LIG 1 3.929 0.589 -1.653 0.00 0.00 +0.009 C ATOM 8 C LIG 1 4.426 1.856 -0.924 0.00 0.00 +0.019 C ATOM 9 C LIG 1 3.634 2.144 0.366 0.00 0.00 +0.009 C ATOM 10 C LIG 1 2.159 1.795 0.174 0.00 0.00 +0.007 C ATOM 11 C LIG 1 0.681 0.096 -0.957 0.00 0.00 +0.022 C ATOM 12 C LIG 1 -0.074 -1.193 -0.632 0.00 0.00 +0.085 C BRANCH 8 13 ATOM 13 C LIG 1 5.929 1.835 -0.678 0.00 0.00 -0.044 A ATOM 14 C LIG 1 6.520 0.900 0.193 0.00 0.00 +0.009 A ATOM 15 C LIG 1 7.895 0.917 0.360 0.00 0.00 -0.018 A ATOM 16 C LIG 1 8.764 0.037 1.192 0.00 0.00 +0.144 C ATOM 17 N LIG 1 10.090 0.609 0.991 0.00 0.00 -0.282 N ATOM 18 C LIG 1 10.080 1.605 0.029 0.00 0.00 +0.248 C ATOM 19 O LIG 1 11.024 2.177 -0.476 0.00 0.00 -0.270 OA ATOM 20 C LIG 1 8.676 1.839 -0.328 0.00 0.00 +0.042 A ATOM 21 C LIG 1 8.140 2.769 -1.194 0.00 0.00 +0.013 A ATOM 22 C LIG 1 6.753 2.763 -1.364 0.00 0.00 +0.004 A BRANCH 17 23 ATOM 23 C LIG 1 11.280 -0.061 1.504 0.00 0.00 +0.163 C ATOM 24 C LIG 1 11.891 -0.962 0.430 0.00 0.00 +0.240 C ATOM 25 O LIG 1 11.262 -1.891 -0.082 0.00 0.00 -0.273 OA ATOM 26 N LIG 1 13.169 -0.679 0.024 0.00 0.00 -0.255 N ATOM 27 H LIG 1 13.548 -1.284 -0.692 0.00 0.00 +0.158 HD ATOM 28 C LIG 1 13.943 0.405 0.341 0.00 0.00 +0.219 C ATOM 29 O LIG 1 15.053 0.547 -0.168 0.00 0.00 -0.275 OA ATOM 30 C LIG 1 13.369 1.414 1.302 0.00 0.00 +0.098 C ATOM 31 C LIG 1 12.298 0.833 2.208 0.00 0.00 +0.041 C ENDBRANCH 17 23 ENDBRANCH 8 13 ENDBRANCH 1 2 BRANCH 1 32 ATOM 32 C LIG 1 -2.093 -2.527 2.256 0.00 0.00 +0.119 C BRANCH 32 34 ATOM 33 C LIG 1 -4.217 -2.351 1.035 0.00 0.00 +0.216 C ATOM 34 N LIG 1 -3.268 -1.769 1.853 0.00 0.00 -0.314 N ATOM 35 H LIG 1 -3.096 -0.780 1.723 0.00 0.00 +0.149 HD ATOM 36 O LIG 1 -4.238 -3.549 0.791 0.00 0.00 -0.276 OA BRANCH 33 37 ATOM 37 C LIG 1 -5.271 -1.377 0.551 0.00 0.00 +0.130 C BRANCH 37 45 ATOM 38 C LIG 1 -10.682 0.279 2.815 0.00 0.00 +0.052 C ATOM 39 C LIG 1 -9.802 -0.229 1.718 0.00 0.00 -0.008 A ATOM 40 C LIG 1 -8.924 0.486 0.915 0.00 0.00 -0.029 A ATOM 41 C LIG 1 -8.683 1.959 1.065 0.00 0.00 +0.045 C ATOM 42 C LIG 1 -8.281 -0.374 -0.073 0.00 0.00 +0.035 A ATOM 43 C LIG 1 -7.417 0.071 -1.176 0.00 0.00 +0.076 C ATOM 44 N LIG 1 -6.314 -0.502 -1.506 0.00 0.00 -0.271 NA ATOM 45 C LIG 1 -5.783 -1.708 -0.855 0.00 0.00 +0.183 C ATOM 46 C LIG 1 -6.749 -2.845 -0.956 0.00 0.00 +0.163 A ATOM 47 N LIG 1 -8.035 -2.817 -0.441 0.00 0.00 -0.275 N ATOM 48 C LIG 1 -8.513 -4.105 -0.665 0.00 0.00 +0.135 A ATOM 49 C LIG 1 -9.862 -4.620 -0.335 0.00 0.00 +0.088 C ATOM 50 N LIG 1 -7.608 -4.802 -1.322 0.00 0.00 -0.134 NA ATOM 51 N LIG 1 -6.514 -4.013 -1.515 0.00 0.00 -0.132 NA ATOM 52 C LIG 1 -8.615 -1.697 0.162 0.00 0.00 +0.097 A ATOM 53 S LIG 1 -9.792 -1.893 1.354 0.00 0.00 -0.075 S BRANCH 43 54 ATOM 54 C LIG 1 -7.854 1.248 -1.989 0.00 0.00 +0.001 A ATOM 55 C LIG 1 -9.205 1.453 -2.301 0.00 0.00 +0.011 A ATOM 56 C LIG 1 -9.584 2.551 -3.079 0.00 0.00 +0.020 A ATOM 57 C LIG 1 -8.614 3.435 -3.552 0.00 0.00 +0.041 A ATOM 58 CL LIG 1 -9.083 4.786 -4.506 0.00 0.00 -0.084 Cl ATOM 59 C LIG 1 -7.266 3.227 -3.262 0.00 0.00 +0.020 A ATOM 60 C LIG 1 -6.885 2.129 -2.486 0.00 0.00 +0.011 A ENDBRANCH 43 54 ENDBRANCH 37 45 ENDBRANCH 33 37 ENDBRANCH 32 34 ENDBRANCH 1 32 TORSDOF 8