REMARK Name = BDB038941 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.411 0.974 0.001 0.00 0.00 +0.403 C ATOM 2 N LIG 1 5.413 0.018 0.064 0.00 0.00 -0.263 N ATOM 3 C LIG 1 4.017 0.372 -0.183 0.00 0.00 +0.148 C ATOM 4 C LIG 1 3.024 -0.721 0.118 0.00 0.00 +0.001 A ATOM 5 C LIG 1 3.429 -1.993 0.585 0.00 0.00 -0.039 A ATOM 6 C LIG 1 2.483 -2.983 0.883 0.00 0.00 +0.006 A ATOM 7 C LIG 1 1.114 -2.763 0.703 0.00 0.00 +0.028 A ATOM 8 C LIG 1 0.725 -1.509 0.220 0.00 0.00 +0.071 A ATOM 9 N LIG 1 -0.506 -0.946 -0.080 0.00 0.00 -0.303 N ATOM 10 C LIG 1 -0.277 0.351 -0.486 0.00 0.00 +0.200 A ATOM 11 N LIG 1 1.006 0.624 -0.511 0.00 0.00 -0.214 NA ATOM 12 C LIG 1 4.895 -2.264 0.821 0.00 0.00 +0.054 C ATOM 13 C LIG 1 1.642 -0.504 -0.064 0.00 0.00 +0.096 A ATOM 14 C LIG 1 5.774 -1.385 -0.063 0.00 0.00 +0.116 C ATOM 15 O LIG 1 7.610 0.717 0.010 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 N LIG 1 -1.286 1.192 -0.845 0.00 0.00 -0.301 N ATOM 17 C LIG 1 -1.722 2.106 0.237 0.00 0.00 +0.109 C ATOM 18 C LIG 1 -1.347 3.556 -0.055 0.00 0.00 +0.033 C ATOM 19 C LIG 1 -1.998 4.040 -1.359 0.00 0.00 +0.101 C ATOM 20 C LIG 1 -2.109 2.919 -2.400 0.00 0.00 +0.033 C ATOM 21 C LIG 1 -1.063 1.841 -2.154 0.00 0.00 +0.109 C BRANCH 19 22 ATOM 22 C LIG 1 -3.372 4.614 -1.098 0.00 0.00 +0.308 C ATOM 23 O LIG 1 -4.054 4.475 -0.098 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 -3.826 5.342 -2.138 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 -4.707 5.654 -1.843 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 10 16 BRANCH 1 27 ATOM 26 C LIG 1 6.913 3.259 -0.134 0.00 0.00 +0.282 C ATOM 27 O LIG 1 5.915 2.240 -0.076 0.00 0.00 -0.454 OA ENDBRANCH 1 27 BRANCH 9 28 ATOM 28 C LIG 1 -1.780 -1.667 -0.021 0.00 0.00 +0.161 C ATOM 29 C LIG 1 -2.677 -1.434 -1.245 0.00 0.00 +0.037 C BRANCH 28 30 ATOM 30 C LIG 1 -2.500 -1.446 1.328 0.00 0.00 +0.294 C ATOM 31 F LIG 1 -1.591 -1.599 2.340 0.00 0.00 -0.198 F ATOM 32 F LIG 1 -2.922 -0.154 1.426 0.00 0.00 -0.198 F BRANCH 30 33 ATOM 33 C LIG 1 -3.655 -2.418 1.518 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -4.977 -2.016 1.276 0.00 0.00 +0.009 A ATOM 35 C LIG 1 -6.032 -2.916 1.435 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -5.777 -4.224 1.842 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -4.470 -4.634 2.096 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -3.413 -3.736 1.938 0.00 0.00 +0.009 A ENDBRANCH 30 33 ENDBRANCH 28 30 ENDBRANCH 9 28 TORSDOF 7