REMARK Name = BDB023977 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.815 -0.450 2.363 0.00 0.00 +0.045 A ATOM 2 C LIG 1 1.915 0.342 1.870 0.00 0.00 +0.148 A ATOM 3 N LIG 1 2.941 0.650 2.757 0.00 0.00 -0.305 N ATOM 4 C LIG 1 3.856 1.405 2.070 0.00 0.00 +0.121 A ATOM 5 C LIG 1 3.365 1.504 0.787 0.00 0.00 +0.092 A ATOM 6 C LIG 1 2.975 0.232 4.082 0.00 0.00 +0.093 A ATOM 7 C LIG 1 1.970 -0.521 4.551 0.00 0.00 +0.019 A ATOM 8 N LIG 1 2.168 0.843 0.675 0.00 0.00 -0.227 NA ATOM 9 C LIG 1 0.877 -0.865 3.655 0.00 0.00 +0.015 A ENDROOT BRANCH 1 15 ATOM 10 C LIG 1 -3.113 3.827 -1.686 0.00 0.00 +0.109 C ATOM 11 C LIG 1 -2.040 3.308 -0.763 0.00 0.00 +0.213 C ATOM 12 N LIG 1 -2.110 1.968 -0.395 0.00 0.00 -0.297 N ATOM 13 C LIG 1 -1.057 1.515 0.544 0.00 0.00 +0.146 C ATOM 14 C LIG 1 -1.104 0.037 0.739 0.00 0.00 +0.019 A ATOM 15 C LIG 1 -0.308 -0.833 1.535 0.00 0.00 +0.101 A ATOM 16 N LIG 1 -0.777 -2.094 1.477 0.00 0.00 -0.170 NA ATOM 17 N LIG 1 -1.787 -2.049 0.585 0.00 0.00 -0.264 N ATOM 18 C LIG 1 -2.055 -0.783 0.169 0.00 0.00 +0.046 A ATOM 19 C LIG 1 -3.135 -0.314 -0.727 0.00 0.00 +0.074 C ATOM 20 C LIG 1 -3.364 1.187 -0.465 0.00 0.00 +0.114 C ATOM 21 O LIG 1 -1.151 4.063 -0.369 0.00 0.00 -0.276 OA BRANCH 17 22 ATOM 22 C LIG 1 -2.458 -3.282 0.198 0.00 0.00 +0.112 C ATOM 23 C LIG 1 -3.312 -3.849 1.342 0.00 0.00 +0.055 C ATOM 24 C LIG 1 -3.440 -5.363 1.242 0.00 0.00 +0.162 C ATOM 25 O LIG 1 -3.487 -5.749 -0.128 0.00 0.00 -0.380 OA ATOM 26 C LIG 1 -2.233 -5.574 -0.791 0.00 0.00 +0.162 C ATOM 27 C LIG 1 -1.478 -4.332 -0.330 0.00 0.00 +0.055 C ENDBRANCH 17 22 ENDBRANCH 1 15 BRANCH 5 28 ATOM 28 C LIG 1 3.969 2.188 -0.355 0.00 0.00 +0.027 A ATOM 29 C LIG 1 3.438 2.244 -1.683 0.00 0.00 +0.009 A ATOM 30 C LIG 1 4.338 2.992 -2.449 0.00 0.00 +0.047 A ATOM 31 C LIG 1 4.141 3.257 -3.811 0.00 0.00 +0.026 A ATOM 32 C LIG 1 2.991 2.743 -4.414 0.00 0.00 +0.002 A ATOM 33 C LIG 1 2.074 1.993 -3.684 0.00 0.00 +0.001 A ATOM 34 N LIG 1 5.365 3.372 -1.616 0.00 0.00 -0.360 N ATOM 35 H LIG 1 6.157 3.929 -1.906 0.00 0.00 +0.165 HD ATOM 36 C LIG 1 2.286 1.737 -2.324 0.00 0.00 +0.010 A ATOM 37 C LIG 1 5.154 2.894 -0.351 0.00 0.00 +0.093 A ENDBRANCH 5 28 TORSDOF 3