REMARK Name = BDB012359 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.595 1.208 -0.211 0.00 0.00 +0.220 A ATOM 2 N LIG 1 2.671 1.533 -1.053 0.00 0.00 -0.182 N ATOM 3 N LIG 1 2.530 2.801 -1.550 0.00 0.00 -0.170 NA ATOM 4 C LIG 1 1.382 3.246 -1.054 0.00 0.00 +0.138 A ATOM 5 C LIG 1 0.760 2.310 -0.224 0.00 0.00 +0.088 A ENDROOT BRANCH 2 6 ATOM 6 C LIG 1 3.823 0.752 -1.437 0.00 0.00 +0.158 A ATOM 7 N LIG 1 4.738 1.348 -2.257 0.00 0.00 -0.236 NA ATOM 8 C LIG 1 5.826 0.650 -2.639 0.00 0.00 +0.114 A ATOM 9 C LIG 1 6.070 -0.646 -2.248 0.00 0.00 +0.035 A ATOM 10 C LIG 1 5.136 -1.256 -1.415 0.00 0.00 +0.064 A ATOM 11 C LIG 1 3.998 -0.555 -0.999 0.00 0.00 +0.063 A BRANCH 10 12 ATOM 12 C LIG 1 5.392 -2.654 -0.995 0.00 0.00 +0.337 C ATOM 13 O LIG 1 6.367 -3.318 -1.294 0.00 0.00 -0.245 OA BRANCH 12 14 ATOM 14 O LIG 1 4.413 -3.157 -0.224 0.00 0.00 -0.477 OA ATOM 15 H LIG 1 4.717 -4.069 -0.025 0.00 0.00 +0.295 HD ENDBRANCH 12 14 ENDBRANCH 10 12 ENDBRANCH 2 6 BRANCH 1 16 ATOM 16 O LIG 1 1.513 0.029 0.419 0.00 0.00 -0.471 OA BRANCH 16 17 ATOM 17 C LIG 1 0.350 -0.214 1.222 0.00 0.00 +0.270 C BRANCH 17 19 ATOM 18 C LIG 1 -2.129 -0.176 0.616 0.00 0.00 +0.128 A ATOM 19 C LIG 1 -0.831 -0.674 0.390 0.00 0.00 +0.031 A ATOM 20 C LIG 1 -0.628 -1.651 -0.604 0.00 0.00 +0.012 A ATOM 21 C LIG 1 -1.692 -2.111 -1.376 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -2.967 -1.606 -1.152 0.00 0.00 +0.044 A ATOM 23 CL LIG 1 -4.287 -2.176 -2.099 0.00 0.00 -0.083 Cl ATOM 24 C LIG 1 -3.191 -0.647 -0.163 0.00 0.00 +0.066 A BRANCH 18 25 ATOM 25 O LIG 1 -2.244 0.750 1.618 0.00 0.00 -0.489 OA BRANCH 25 26 ATOM 26 C LIG 1 -3.511 1.361 1.867 0.00 0.00 +0.257 C BRANCH 26 27 ATOM 27 C LIG 1 -4.353 0.525 2.832 0.00 0.00 +0.200 C BRANCH 27 29 ATOM 28 C LIG 1 -6.599 0.875 2.141 0.00 0.00 +0.194 C ATOM 29 O LIG 1 -5.604 1.148 3.120 0.00 0.00 -0.380 OA ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 18 25 ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 1 16 TORSDOF 10