REMARK Name = BDB007161 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.389 -2.438 0.336 0.00 0.00 +0.046 C ATOM 2 C LIG 1 1.306 -1.320 0.692 0.00 0.00 -0.022 A ATOM 3 C LIG 1 0.927 -0.029 1.172 0.00 0.00 +0.004 A ATOM 4 C LIG 1 2.095 0.708 1.382 0.00 0.00 +0.050 A ATOM 5 C LIG 1 2.060 2.026 1.871 0.00 0.00 +0.027 A ATOM 6 C LIG 1 0.816 2.600 2.149 0.00 0.00 +0.015 A ATOM 7 C LIG 1 -0.365 1.891 1.933 0.00 0.00 +0.037 A ATOM 8 N LIG 1 3.157 -0.107 1.026 0.00 0.00 -0.339 N ATOM 9 C LIG 1 -0.320 0.572 1.457 0.00 0.00 +0.023 A ATOM 10 C LIG 1 2.692 -1.346 0.625 0.00 0.00 +0.020 A ATOM 11 C LIG 1 3.590 -2.456 0.193 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -1.659 2.555 2.250 0.00 0.00 +0.245 C ATOM 13 N LIG 1 -2.735 2.179 1.478 0.00 0.00 -0.305 N ATOM 14 H LIG 1 -2.586 1.610 0.656 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -1.719 3.401 3.135 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 -4.053 2.763 1.653 0.00 0.00 +0.100 C ATOM 17 C LIG 1 -4.118 4.172 1.056 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 C LIG 1 -5.088 1.803 1.091 0.00 0.00 -0.027 A ATOM 19 C LIG 1 -5.488 1.819 -0.250 0.00 0.00 +0.006 A ATOM 20 C LIG 1 -6.423 0.894 -0.737 0.00 0.00 +0.004 A ATOM 21 C LIG 1 -6.980 -0.090 0.093 0.00 0.00 -0.042 A ATOM 22 C LIG 1 -6.554 -0.112 1.434 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -5.626 0.814 1.923 0.00 0.00 +0.006 A BRANCH 21 24 ATOM 24 C LIG 1 -8.006 -1.120 -0.410 0.00 0.00 -0.013 C ATOM 25 C LIG 1 -9.303 -1.016 0.422 0.00 0.00 +0.015 C ATOM 26 C LIG 1 -7.422 -2.542 -0.266 0.00 0.00 +0.015 C ATOM 27 C LIG 1 -8.402 -0.935 -1.893 0.00 0.00 +0.015 C ENDBRANCH 21 24 ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 28 ATOM 28 C LIG 1 4.566 0.280 1.115 0.00 0.00 +0.157 C BRANCH 28 29 ATOM 29 C LIG 1 5.184 0.549 -0.239 0.00 0.00 -0.024 A ATOM 30 C LIG 1 6.355 -0.135 -0.624 0.00 0.00 +0.054 A ATOM 31 C LIG 1 6.954 0.113 -1.862 0.00 0.00 +0.157 A ATOM 32 C LIG 1 6.387 1.074 -2.702 0.00 0.00 +0.165 A ATOM 33 F LIG 1 6.944 1.341 -3.894 0.00 0.00 -0.202 F ATOM 34 C LIG 1 5.237 1.766 -2.337 0.00 0.00 +0.042 A ATOM 35 C LIG 1 4.636 1.506 -1.107 0.00 0.00 +0.008 A BRANCH 31 36 ATOM 36 O LIG 1 8.092 -0.486 -2.329 0.00 0.00 -0.475 OA BRANCH 36 37 ATOM 37 C LIG 1 8.483 -1.738 -1.770 0.00 0.00 +0.278 C ATOM 38 C LIG 1 9.258 -2.471 -2.862 0.00 0.00 +0.064 C BRANCH 37 39 ATOM 39 C LIG 1 9.373 -1.586 -0.535 0.00 0.00 +0.346 C ATOM 40 O LIG 1 9.710 -0.551 0.018 0.00 0.00 -0.247 OA BRANCH 39 41 ATOM 41 O LIG 1 9.753 -2.773 -0.013 0.00 0.00 -0.478 OA ATOM 42 H LIG 1 10.317 -2.525 0.751 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 31 36 ENDBRANCH 28 29 ENDBRANCH 8 28 TORSDOF 10