REMARK Name = BDB042003 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.519 2.055 -1.022 0.00 0.00 +0.020 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.876 1.334 0.280 0.00 0.00 +0.036 C BRANCH 2 9 ATOM 3 N LIG 1 6.915 0.564 0.372 0.00 0.00 -0.282 N ATOM 4 C LIG 1 6.509 1.589 1.222 0.00 0.00 +0.248 C ATOM 5 O LIG 1 7.196 2.320 1.909 0.00 0.00 -0.270 OA ATOM 6 C LIG 1 5.047 1.666 1.141 0.00 0.00 +0.042 A ATOM 7 C LIG 1 4.622 0.772 0.165 0.00 0.00 -0.018 A ATOM 8 C LIG 1 3.275 0.646 -0.128 0.00 0.00 +0.009 A ATOM 9 C LIG 1 2.354 1.436 0.585 0.00 0.00 -0.047 A ATOM 10 C LIG 1 2.813 2.341 1.570 0.00 0.00 +0.004 A ATOM 11 C LIG 1 4.175 2.463 1.856 0.00 0.00 +0.013 A ATOM 12 C LIG 1 5.799 0.099 -0.453 0.00 0.00 +0.144 C BRANCH 3 19 ATOM 13 O LIG 1 9.172 -3.442 1.342 0.00 0.00 -0.275 OA ATOM 14 C LIG 1 9.042 -2.287 0.947 0.00 0.00 +0.219 C ATOM 15 N LIG 1 8.887 -2.017 -0.390 0.00 0.00 -0.255 N ATOM 16 H LIG 1 8.901 -2.822 -1.000 0.00 0.00 +0.158 HD ATOM 17 C LIG 1 8.482 -0.836 -0.964 0.00 0.00 +0.240 C ATOM 18 O LIG 1 8.141 -0.810 -2.146 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 8.316 0.370 -0.024 0.00 0.00 +0.163 C ATOM 20 C LIG 1 9.276 0.190 1.158 0.00 0.00 +0.041 C ATOM 21 C LIG 1 8.979 -1.111 1.889 0.00 0.00 +0.098 C ENDBRANCH 3 19 ENDBRANCH 2 9 ENDBRANCH 1 2 BRANCH 1 22 ATOM 22 C LIG 1 -0.988 2.213 -1.279 0.00 0.00 +0.085 C BRANCH 22 23 ATOM 23 N LIG 1 -1.639 1.053 -1.905 0.00 0.00 -0.300 NA ATOM 24 C LIG 1 -1.758 -0.107 -1.000 0.00 0.00 +0.100 C ATOM 25 C LIG 1 -2.966 -1.023 -1.308 0.00 0.00 +0.100 C ATOM 26 N LIG 1 -4.287 -0.354 -1.217 0.00 0.00 -0.289 NA ATOM 27 C LIG 1 -4.143 1.092 -1.516 0.00 0.00 +0.100 C ATOM 28 C LIG 1 -2.964 1.408 -2.462 0.00 0.00 +0.100 C BRANCH 26 29 ATOM 29 C LIG 1 -4.960 -0.582 0.096 0.00 0.00 +0.117 C BRANCH 29 30 ATOM 30 C LIG 1 -6.266 0.208 0.258 0.00 0.00 -0.026 A ATOM 31 C LIG 1 -7.296 0.133 -0.695 0.00 0.00 +0.005 A ATOM 32 C LIG 1 -8.482 0.851 -0.524 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -8.656 1.651 0.603 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -7.648 1.733 1.560 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -6.462 1.016 1.392 0.00 0.00 +0.005 A ENDBRANCH 29 30 BRANCH 29 36 ATOM 36 C LIG 1 -5.223 -2.064 0.401 0.00 0.00 -0.026 A ATOM 37 C LIG 1 -5.649 -2.963 -0.594 0.00 0.00 +0.005 A ATOM 38 C LIG 1 -5.897 -4.302 -0.288 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -5.733 -4.761 1.016 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -5.323 -3.883 2.017 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -5.073 -2.543 1.714 0.00 0.00 +0.005 A ENDBRANCH 29 36 ENDBRANCH 26 29 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 8