REMARK Name = BDB012237 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.825 -2.503 -1.199 0.00 0.00 -0.276 OA ATOM 2 C LIG 1 -1.956 -1.613 -0.367 0.00 0.00 +0.214 C ATOM 3 N LIG 1 -0.924 -1.138 0.416 0.00 0.00 -0.312 N ATOM 4 H LIG 1 -1.079 -0.286 0.941 0.00 0.00 +0.149 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 0.446 -1.610 0.248 0.00 0.00 +0.073 C ATOM 6 C LIG 1 1.204 -1.484 1.580 0.00 0.00 +0.023 C ATOM 7 C LIG 1 2.705 -1.331 1.365 0.00 0.00 +0.015 C ATOM 8 C LIG 1 3.033 -0.041 0.591 0.00 0.00 +0.077 C ATOM 9 C LIG 1 1.931 0.344 -0.416 0.00 0.00 +0.015 C ATOM 10 C LIG 1 1.147 -0.871 -0.908 0.00 0.00 +0.023 C BRANCH 8 11 ATOM 11 C LIG 1 4.358 -0.170 -0.079 0.00 0.00 +0.221 A ATOM 12 O LIG 1 5.402 0.535 0.454 0.00 0.00 -0.420 OA ATOM 13 C LIG 1 6.432 0.184 -0.384 0.00 0.00 +0.248 A ATOM 14 N LIG 1 6.047 -0.651 -1.329 0.00 0.00 -0.107 NA ATOM 15 N LIG 1 4.702 -0.882 -1.131 0.00 0.00 -0.112 NA BRANCH 13 16 ATOM 16 C LIG 1 7.744 0.761 -0.118 0.00 0.00 +0.038 A ATOM 17 C LIG 1 7.965 1.643 0.951 0.00 0.00 +0.013 A ATOM 18 C LIG 1 9.234 2.181 1.182 0.00 0.00 +0.001 A ATOM 19 C LIG 1 10.298 1.845 0.347 0.00 0.00 +0.000 A ATOM 20 C LIG 1 10.095 0.971 -0.718 0.00 0.00 +0.001 A ATOM 21 C LIG 1 8.826 0.433 -0.949 0.00 0.00 +0.013 A ENDBRANCH 13 16 ENDBRANCH 8 11 ENDBRANCH 3 5 BRANCH 2 22 ATOM 22 C LIG 1 -3.265 -0.900 -0.111 0.00 0.00 +0.103 C BRANCH 22 23 ATOM 23 C LIG 1 -4.426 -1.574 -0.832 0.00 0.00 +0.083 C BRANCH 23 24 ATOM 24 C LIG 1 -5.654 -0.708 -0.728 0.00 0.00 +0.111 A ATOM 25 N LIG 1 -5.873 0.152 -1.770 0.00 0.00 -0.310 N ATOM 26 H LIG 1 -5.263 0.162 -2.577 0.00 0.00 +0.170 HD ATOM 27 C LIG 1 -6.934 1.020 -1.819 0.00 0.00 +0.259 A ATOM 28 O LIG 1 -7.115 1.777 -2.763 0.00 0.00 -0.267 OA ATOM 29 C LIG 1 -7.838 0.982 -0.659 0.00 0.00 +0.067 A ATOM 30 C LIG 1 -7.533 0.079 0.366 0.00 0.00 +0.078 A ATOM 31 C LIG 1 -8.374 0.020 1.480 0.00 0.00 +0.031 A ATOM 32 C LIG 1 -9.496 0.849 1.563 0.00 0.00 +0.040 A ATOM 33 C LIG 1 -9.775 1.738 0.528 0.00 0.00 +0.124 A ATOM 34 F LIG 1 -10.851 2.530 0.614 0.00 0.00 -0.205 F ATOM 35 C LIG 1 -8.956 1.816 -0.590 0.00 0.00 +0.053 A ATOM 36 N LIG 1 -6.413 -0.767 0.317 0.00 0.00 -0.234 NA ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 2 22 TORSDOF 6