REMARK Name = BDB010102 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.863 -1.857 1.139 0.00 0.00 +0.144 A ATOM 2 N LIG 1 -0.840 -1.253 0.425 0.00 0.00 -0.315 N ATOM 3 C LIG 1 0.307 -1.322 1.188 0.00 0.00 +0.129 A ATOM 4 C LIG 1 -0.092 -1.988 2.334 0.00 0.00 +0.184 A ATOM 5 N LIG 1 0.727 -2.311 3.344 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 1.994 -1.943 3.115 0.00 0.00 +0.242 A ATOM 7 N LIG 1 2.472 -1.284 2.032 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 1.633 -0.926 1.042 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -1.424 -2.274 2.309 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 -5.251 -4.061 -1.815 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -4.903 -3.072 -0.742 0.00 0.00 -0.050 A ATOM 12 C LIG 1 -3.579 -2.941 -0.300 0.00 0.00 +0.015 A ATOM 13 C LIG 1 -3.242 -1.997 0.680 0.00 0.00 +0.018 A ATOM 14 C LIG 1 -4.246 -1.199 1.238 0.00 0.00 +0.011 A ATOM 15 C LIG 1 -5.563 -1.313 0.793 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -5.888 -2.238 -0.200 0.00 0.00 +0.003 A ENDBRANCH 1 13 BRANCH 6 17 ATOM 17 C LIG 1 2.984 -2.296 4.194 0.00 0.00 +0.375 C ATOM 18 O LIG 1 2.757 -2.886 5.237 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 4.247 -1.886 3.921 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 4.759 -2.187 4.699 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 8 21 ATOM 21 N LIG 1 2.090 -0.202 -0.057 0.00 0.00 -0.324 N ATOM 22 H LIG 1 1.425 0.524 -0.297 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 3.486 0.270 -0.027 0.00 0.00 +0.071 C ATOM 24 C LIG 1 4.363 -0.834 -0.630 0.00 0.00 +0.028 C BRANCH 23 25 ATOM 25 C LIG 1 3.584 1.610 -0.817 0.00 0.00 +0.003 C ATOM 26 C LIG 1 5.027 2.019 -1.128 0.00 0.00 +0.009 C ATOM 27 C LIG 1 2.912 2.753 -0.040 0.00 0.00 +0.009 C ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 2 28 ATOM 28 C LIG 1 -0.945 -0.727 -0.931 0.00 0.00 +0.159 C BRANCH 28 29 ATOM 29 C LIG 1 -0.965 0.784 -1.008 0.00 0.00 -0.028 A ATOM 30 C LIG 1 -0.387 1.410 -2.125 0.00 0.00 +0.006 A ATOM 31 C LIG 1 -0.393 2.802 -2.250 0.00 0.00 +0.013 A ATOM 32 C LIG 1 -0.985 3.603 -1.265 0.00 0.00 +0.055 A ATOM 33 C LIG 1 -1.592 2.979 -0.166 0.00 0.00 +0.013 A ATOM 34 C LIG 1 -1.586 1.587 -0.041 0.00 0.00 +0.006 A BRANCH 32 35 ATOM 35 C LIG 1 -1.004 5.105 -1.410 0.00 0.00 +0.417 C ATOM 36 F LIG 1 0.131 5.594 -1.984 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -1.130 5.759 -0.222 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -2.034 5.537 -2.188 0.00 0.00 -0.166 F ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 2 28 TORSDOF 9