REMARK Name = BDB038946 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.878 1.454 0.132 0.00 0.00 +0.403 C ATOM 2 N LIG 1 4.997 0.397 -0.013 0.00 0.00 -0.263 N ATOM 3 C LIG 1 3.573 0.703 0.065 0.00 0.00 +0.148 C ATOM 4 C LIG 1 2.662 -0.420 -0.363 0.00 0.00 +0.001 A ATOM 5 C LIG 1 3.163 -1.686 -0.741 0.00 0.00 -0.039 A ATOM 6 C LIG 1 2.294 -2.704 -1.154 0.00 0.00 +0.006 A ATOM 7 C LIG 1 0.908 -2.518 -1.177 0.00 0.00 +0.028 A ATOM 8 C LIG 1 0.416 -1.270 -0.777 0.00 0.00 +0.069 A ATOM 9 N LIG 1 -0.855 -0.736 -0.659 0.00 0.00 -0.324 N ATOM 10 C LIG 1 -0.721 0.583 -0.255 0.00 0.00 +0.114 A ATOM 11 N LIG 1 0.547 0.877 -0.052 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 4.653 -1.921 -0.762 0.00 0.00 +0.054 C ATOM 13 C LIG 1 1.264 -0.240 -0.383 0.00 0.00 +0.094 A ATOM 14 C LIG 1 5.386 -0.991 0.201 0.00 0.00 +0.116 C ATOM 15 O LIG 1 5.538 2.630 0.172 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -1.856 1.557 -0.046 0.00 0.00 +0.056 C ATOM 17 C LIG 1 -1.417 3.005 -0.352 0.00 0.00 +0.026 C ATOM 18 C LIG 1 -0.869 3.724 0.887 0.00 0.00 +0.098 C ATOM 19 C LIG 1 -1.916 3.797 2.009 0.00 0.00 +0.015 C ATOM 20 C LIG 1 -2.992 2.715 1.911 0.00 0.00 +0.001 C ATOM 21 C LIG 1 -2.421 1.406 1.380 0.00 0.00 +0.011 C BRANCH 18 22 ATOM 22 C LIG 1 -0.396 5.114 0.528 0.00 0.00 +0.308 C ATOM 23 O LIG 1 -0.662 5.747 -0.480 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 0.386 5.652 1.486 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 0.647 6.522 1.117 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 18 22 ENDBRANCH 10 16 BRANCH 1 27 ATOM 26 C LIG 1 8.114 2.112 0.368 0.00 0.00 +0.282 C ATOM 27 O LIG 1 7.174 1.046 0.227 0.00 0.00 -0.454 OA ENDBRANCH 1 27 BRANCH 9 28 ATOM 28 C LIG 1 -2.119 -1.442 -0.894 0.00 0.00 +0.090 C ATOM 29 C LIG 1 -2.291 -1.803 -2.372 0.00 0.00 +0.031 C BRANCH 28 30 ATOM 30 C LIG 1 -2.285 -2.644 0.061 0.00 0.00 +0.060 C BRANCH 30 31 ATOM 31 C LIG 1 -3.707 -3.152 0.146 0.00 0.00 -0.043 A ATOM 32 C LIG 1 -4.109 -4.272 -0.597 0.00 0.00 +0.045 A ATOM 33 C LIG 1 -5.425 -4.724 -0.519 0.00 0.00 +0.159 A ATOM 34 F LIG 1 -5.793 -5.793 -1.238 0.00 0.00 -0.202 F ATOM 35 C LIG 1 -6.345 -4.074 0.292 0.00 0.00 +0.158 A ATOM 36 F LIG 1 -7.610 -4.510 0.364 0.00 0.00 -0.202 F ATOM 37 C LIG 1 -5.963 -2.963 1.037 0.00 0.00 +0.041 A ATOM 38 C LIG 1 -4.646 -2.502 0.965 0.00 0.00 +0.006 A ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 9 28 TORSDOF 7