REMARK Name = BDB012597 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.305 -1.210 -0.075 0.00 0.00 +0.064 A ATOM 2 C LIG 1 1.948 -0.897 0.048 0.00 0.00 +0.081 A ATOM 3 C LIG 1 0.652 -1.284 -0.429 0.00 0.00 +0.255 C ATOM 4 N LIG 1 -0.282 -0.432 0.238 0.00 0.00 -0.253 N ATOM 5 C LIG 1 0.415 0.556 1.138 0.00 0.00 +0.159 C ATOM 6 O LIG 1 0.466 -2.185 -1.230 0.00 0.00 -0.269 OA ATOM 7 C LIG 1 1.815 0.130 0.933 0.00 0.00 +0.058 A ATOM 8 N LIG 1 3.039 0.493 1.383 0.00 0.00 -0.349 N ATOM 9 C LIG 1 3.348 1.544 2.321 0.00 0.00 +0.148 C ATOM 10 C LIG 1 3.965 -0.329 0.768 0.00 0.00 +0.109 A ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -1.670 -0.534 0.128 0.00 0.00 +0.055 A ATOM 12 C LIG 1 -2.284 -1.330 -0.773 0.00 0.00 +0.118 A ATOM 13 N LIG 1 -3.672 -1.376 -0.839 0.00 0.00 -0.285 N ATOM 14 C LIG 1 -4.505 -0.640 -0.019 0.00 0.00 +0.164 A ATOM 15 N LIG 1 -5.759 -0.892 -0.323 0.00 0.00 -0.129 NA ATOM 16 N LIG 1 -5.768 -1.803 -1.353 0.00 0.00 -0.134 NA ATOM 17 C LIG 1 -3.905 0.211 0.961 0.00 0.00 -0.004 A ATOM 18 C LIG 1 -4.729 1.043 1.910 0.00 0.00 +0.047 C ATOM 19 C LIG 1 -4.519 -2.092 -1.659 0.00 0.00 +0.135 A ATOM 20 C LIG 1 -4.065 -3.030 -2.709 0.00 0.00 +0.088 C ATOM 21 C LIG 1 -2.551 0.244 1.017 0.00 0.00 +0.032 A ENDBRANCH 4 11 BRANCH 5 22 ATOM 22 C LIG 1 0.197 2.011 0.757 0.00 0.00 -0.021 A ATOM 23 C LIG 1 -0.020 2.968 1.765 0.00 0.00 +0.007 A ATOM 24 C LIG 1 -0.210 4.314 1.442 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -0.177 4.718 0.110 0.00 0.00 +0.041 A ATOM 26 CL LIG 1 -0.408 6.376 -0.285 0.00 0.00 -0.084 Cl ATOM 27 C LIG 1 0.046 3.789 -0.902 0.00 0.00 +0.020 A ATOM 28 C LIG 1 0.236 2.443 -0.580 0.00 0.00 +0.007 A ENDBRANCH 5 22 BRANCH 1 31 ATOM 29 C LIG 1 5.427 -3.634 -1.967 0.00 0.00 +0.109 C ATOM 30 C LIG 1 5.176 -2.504 -1.000 0.00 0.00 +0.214 C ATOM 31 N LIG 1 3.834 -2.200 -0.880 0.00 0.00 -0.284 N ATOM 32 H LIG 1 3.159 -2.730 -1.419 0.00 0.00 +0.155 HD ATOM 33 O LIG 1 6.111 -1.944 -0.434 0.00 0.00 -0.276 OA ENDBRANCH 1 31 TORSDOF 3