REMARK Name = BDB023412 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.933 -2.554 -0.383 0.00 0.00 -0.025 A ATOM 2 C LIG 1 -1.006 -1.959 0.485 0.00 0.00 +0.012 A ATOM 3 C LIG 1 0.040 -2.709 1.050 0.00 0.00 -0.033 A ATOM 4 C LIG 1 0.162 -4.064 0.715 0.00 0.00 +0.005 A ATOM 5 C LIG 1 -0.744 -4.660 -0.160 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -1.783 -3.907 -0.709 0.00 0.00 +0.008 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 -3.724 -0.833 -0.390 0.00 0.00 +0.068 C ATOM 8 C LIG 1 -3.022 -1.794 -1.011 0.00 0.00 +0.013 C BRANCH 7 11 ATOM 9 N LIG 1 -5.421 0.824 -0.322 0.00 0.00 -0.280 N ATOM 10 H LIG 1 -5.088 0.974 0.625 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -4.827 -0.133 -1.110 0.00 0.00 +0.241 C ATOM 12 O LIG 1 -5.111 -0.418 -2.266 0.00 0.00 -0.270 OA BRANCH 9 14 ATOM 13 C LIG 1 -6.898 2.575 0.363 0.00 0.00 +0.046 A ATOM 14 C LIG 1 -6.515 1.657 -0.639 0.00 0.00 +0.054 A ATOM 15 C LIG 1 -7.223 1.604 -1.839 0.00 0.00 +0.025 A ATOM 16 C LIG 1 -8.293 2.477 -2.058 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -8.648 3.412 -1.087 0.00 0.00 +0.002 A ATOM 18 C LIG 1 -7.940 3.474 0.114 0.00 0.00 +0.024 A BRANCH 13 19 ATOM 19 N LIG 1 -6.074 2.742 1.511 0.00 0.00 -0.357 N ATOM 20 H LIG 1 -5.299 3.357 1.263 0.00 0.00 +0.142 HD ATOM 21 H LIG 1 -6.598 3.179 2.267 0.00 0.00 +0.142 HD ENDBRANCH 13 19 ENDBRANCH 9 14 ENDBRANCH 7 11 ENDBRANCH 1 8 BRANCH 3 22 ATOM 22 C LIG 1 1.041 -2.062 1.977 0.00 0.00 +0.116 C BRANCH 22 23 ATOM 23 N LIG 1 2.317 -1.860 1.299 0.00 0.00 -0.308 NA ATOM 24 H LIG 1 2.169 -1.296 0.464 0.00 0.00 +0.123 HD BRANCH 23 25 ATOM 25 C LIG 1 3.279 -1.189 2.168 0.00 0.00 +0.116 C BRANCH 25 26 ATOM 26 C LIG 1 4.585 -0.952 1.449 0.00 0.00 -0.030 A ATOM 27 C LIG 1 5.061 0.349 1.235 0.00 0.00 +0.050 A ATOM 28 C LIG 1 6.268 0.548 0.566 0.00 0.00 +0.121 A ATOM 29 C LIG 1 7.030 -0.530 0.125 0.00 0.00 +0.045 A ATOM 30 C LIG 1 6.566 -1.826 0.332 0.00 0.00 +0.004 A ATOM 31 C LIG 1 5.350 -2.035 0.989 0.00 0.00 +0.005 A BRANCH 28 32 ATOM 32 O LIG 1 6.722 1.829 0.385 0.00 0.00 -0.489 OA BRANCH 32 33 ATOM 33 C LIG 1 6.402 2.313 -0.939 0.00 0.00 +0.174 C ATOM 34 C LIG 1 7.021 3.639 -1.293 0.00 0.00 +0.048 C ATOM 35 C LIG 1 7.542 2.379 -1.920 0.00 0.00 +0.048 C ENDBRANCH 32 33 ENDBRANCH 28 32 ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 3 22 TORSDOF 10