REMARK Name = BDB013315 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.489 0.605 -0.298 0.00 0.00 -0.280 N ATOM 2 C LIG 1 -0.554 -0.415 -0.513 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.980 0.193 -0.539 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.172 1.126 0.664 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.137 2.271 0.671 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -1.165 2.909 2.079 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.299 1.787 0.401 0.00 0.00 +0.223 C ATOM 8 O LIG 1 1.256 2.499 0.715 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.396 -1.615 0.420 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.170 -1.476 1.797 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.054 -2.598 2.623 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.170 -3.874 2.081 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -0.035 -5.254 3.098 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.396 -4.038 0.718 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.505 -2.916 -0.107 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.094 -0.827 -0.740 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -3.437 -1.214 -2.047 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -4.436 -2.164 -2.269 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -4.833 -2.623 -3.879 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -5.107 -2.746 -1.198 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.775 -2.376 0.103 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.777 -1.425 0.331 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.871 0.282 -0.753 0.00 0.00 +0.185 C BRANCH 23 24 ATOM 24 C LIG 1 2.862 0.143 0.433 0.00 0.00 +0.328 C ATOM 25 O LIG 1 2.549 -0.158 1.580 0.00 0.00 -0.249 OA BRANCH 24 26 ATOM 26 O LIG 1 4.152 0.297 0.015 0.00 0.00 -0.464 OA BRANCH 26 28 ATOM 27 C LIG 1 5.567 -1.274 1.191 0.00 0.00 +0.048 C ATOM 28 C LIG 1 5.159 0.178 1.030 0.00 0.00 +0.229 C ENDBRANCH 26 28 ENDBRANCH 24 26 ENDBRANCH 23 24 BRANCH 23 29 ATOM 29 C LIG 1 2.318 1.283 -1.840 0.00 0.00 +0.030 C ATOM 30 C LIG 1 3.183 0.639 -2.918 0.00 0.00 +0.006 C ENDBRANCH 23 29 ENDBRANCH 1 23 BRANCH 5 31 ATOM 31 C LIG 1 -1.536 3.343 -0.376 0.00 0.00 +0.136 C BRANCH 31 32 ATOM 32 C LIG 1 -0.441 4.302 -0.764 0.00 0.00 +0.306 C ATOM 33 O LIG 1 0.253 4.217 -1.763 0.00 0.00 -0.251 OA BRANCH 32 34 ATOM 34 O LIG 1 -0.294 5.313 0.107 0.00 0.00 -0.481 OA ATOM 35 H LIG 1 0.499 5.791 -0.216 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 10