REMARK Name = BDB014331 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.951 -0.651 1.218 0.00 0.00 +0.052 A ATOM 2 N LIG 1 0.921 -0.235 0.379 0.00 0.00 -0.331 N ATOM 3 C LIG 1 -0.307 -0.462 0.991 0.00 0.00 +0.109 A ATOM 4 C LIG 1 -0.022 -0.888 2.285 0.00 0.00 +0.095 A ATOM 5 N LIG 1 -0.959 -1.130 3.220 0.00 0.00 -0.220 NA ATOM 6 C LIG 1 -2.206 -0.896 2.787 0.00 0.00 +0.241 A ATOM 7 N LIG 1 -2.575 -0.502 1.551 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.644 -0.303 0.603 0.00 0.00 +0.147 A ATOM 9 C LIG 1 1.373 -1.021 2.416 0.00 0.00 +0.056 A ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 5.863 -2.461 -1.320 0.00 0.00 +0.044 C ATOM 11 C LIG 1 5.287 -1.490 -0.332 0.00 0.00 -0.050 A ATOM 12 C LIG 1 3.923 -1.532 -0.009 0.00 0.00 +0.013 A ATOM 13 C LIG 1 3.373 -0.607 0.887 0.00 0.00 -0.001 A ATOM 14 C LIG 1 4.199 0.356 1.475 0.00 0.00 +0.010 A ATOM 15 C LIG 1 5.553 0.415 1.146 0.00 0.00 +0.001 A ATOM 16 C LIG 1 6.092 -0.498 0.240 0.00 0.00 +0.003 A ENDBRANCH 1 13 BRANCH 6 17 ATOM 17 C LIG 1 -3.334 -1.109 3.763 0.00 0.00 +0.375 C ATOM 18 O LIG 1 -4.527 -0.968 3.545 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 -2.919 -1.497 4.992 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 -3.748 -1.590 5.503 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 8 21 ATOM 21 N LIG 1 -2.016 0.030 -0.693 0.00 0.00 -0.324 N ATOM 22 H LIG 1 -1.542 -0.585 -1.346 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 -3.428 0.211 -1.070 0.00 0.00 +0.072 C ATOM 24 C LIG 1 -4.050 1.417 -0.365 0.00 0.00 +0.028 C BRANCH 23 25 ATOM 25 C LIG 1 -4.296 -1.046 -0.901 0.00 0.00 +0.009 C ATOM 26 C LIG 1 -5.599 -1.094 -1.751 0.00 0.00 +0.005 C ATOM 27 C LIG 1 -4.826 -1.915 -2.799 0.00 0.00 +0.001 C ATOM 28 C LIG 1 -3.856 -2.322 -1.676 0.00 0.00 +0.005 C ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 2 29 ATOM 29 C LIG 1 1.135 0.416 -0.914 0.00 0.00 +0.157 C BRANCH 29 30 ATOM 30 C LIG 1 1.414 1.895 -0.772 0.00 0.00 -0.025 A ATOM 31 C LIG 1 2.700 2.401 -1.024 0.00 0.00 +0.046 A ATOM 32 C LIG 1 2.957 3.763 -0.886 0.00 0.00 +0.159 A ATOM 33 F LIG 1 4.192 4.225 -1.126 0.00 0.00 -0.202 F ATOM 34 C LIG 1 1.945 4.635 -0.507 0.00 0.00 +0.158 A ATOM 35 F LIG 1 2.195 5.945 -0.378 0.00 0.00 -0.202 F ATOM 36 C LIG 1 0.664 4.157 -0.261 0.00 0.00 +0.041 A ATOM 37 C LIG 1 0.398 2.791 -0.395 0.00 0.00 +0.008 A ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 8