REMARK Name = BDB010116 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.471 -1.005 -0.861 0.00 0.00 +0.149 A ATOM 2 C LIG 1 0.328 -1.710 -0.493 0.00 0.00 +0.129 A ATOM 3 C LIG 1 0.422 -3.040 -0.127 0.00 0.00 +0.184 A ATOM 4 N LIG 1 -0.795 -3.570 0.174 0.00 0.00 -0.208 NA ATOM 5 C LIG 1 -1.663 -2.586 0.026 0.00 0.00 +0.144 A ATOM 6 N LIG 1 1.571 -3.736 -0.081 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 2.624 -2.978 -0.447 0.00 0.00 +0.242 A ATOM 8 N LIG 1 -1.019 -1.432 -0.401 0.00 0.00 -0.315 N ATOM 9 N LIG 1 2.631 -1.683 -0.824 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.106 -2.719 0.228 0.00 0.00 +0.018 A ATOM 11 C LIG 1 -3.755 -2.022 1.254 0.00 0.00 +0.015 A ATOM 12 C LIG 1 -5.142 -2.118 1.424 0.00 0.00 -0.050 A ATOM 13 C LIG 1 -5.824 -1.337 2.511 0.00 0.00 +0.044 C ATOM 14 C LIG 1 -5.875 -2.921 0.554 0.00 0.00 +0.003 A ATOM 15 C LIG 1 -5.232 -3.655 -0.438 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -3.852 -3.555 -0.602 0.00 0.00 +0.011 A ENDBRANCH 5 10 BRANCH 1 17 ATOM 17 N LIG 1 1.427 0.350 -1.199 0.00 0.00 -0.324 N ATOM 18 H LIG 1 1.153 0.826 -0.326 0.00 0.00 +0.148 HD BRANCH 17 19 ATOM 19 C LIG 1 2.662 0.968 -1.718 0.00 0.00 +0.075 C BRANCH 19 20 ATOM 20 C LIG 1 2.789 0.739 -3.233 0.00 0.00 +0.009 C ATOM 21 C LIG 1 4.076 1.291 -3.904 0.00 0.00 +0.005 C ATOM 22 C LIG 1 4.043 0.089 -4.840 0.00 0.00 +0.001 C ATOM 23 C LIG 1 3.245 -0.646 -3.744 0.00 0.00 +0.005 C ENDBRANCH 19 20 BRANCH 19 24 ATOM 24 C LIG 1 2.564 2.501 -1.458 0.00 0.00 +0.032 C BRANCH 24 25 ATOM 25 C LIG 1 3.324 2.956 -0.204 0.00 0.00 +0.097 C BRANCH 25 29 ATOM 26 C LIG 1 3.271 2.144 3.481 0.00 0.00 +0.128 C ATOM 27 N LIG 1 3.587 2.646 2.165 0.00 0.00 -0.318 N ATOM 28 H LIG 1 4.465 3.140 2.026 0.00 0.00 +0.148 HD ATOM 29 C LIG 1 2.781 2.395 1.098 0.00 0.00 +0.213 C ATOM 30 O LIG 1 1.724 1.784 1.188 0.00 0.00 -0.276 OA ENDBRANCH 25 29 ENDBRANCH 24 25 ENDBRANCH 19 24 ENDBRANCH 17 19 ENDBRANCH 1 17 BRANCH 7 31 ATOM 31 C LIG 1 3.951 -3.689 -0.402 0.00 0.00 +0.375 C ATOM 32 O LIG 1 5.034 -3.210 -0.708 0.00 0.00 -0.242 OA BRANCH 31 33 ATOM 33 O LIG 1 3.802 -4.970 0.036 0.00 0.00 -0.475 OA ATOM 34 H LIG 1 2.846 -5.158 0.220 0.00 0.00 +0.296 HD ENDBRANCH 31 33 ENDBRANCH 7 31 BRANCH 8 35 ATOM 35 C LIG 1 -1.681 -0.204 -0.827 0.00 0.00 +0.159 C BRANCH 35 36 ATOM 36 C LIG 1 -2.067 0.718 0.307 0.00 0.00 -0.028 A ATOM 37 C LIG 1 -3.234 1.485 0.192 0.00 0.00 +0.006 A ATOM 38 C LIG 1 -3.615 2.373 1.201 0.00 0.00 +0.013 A ATOM 39 C LIG 1 -2.828 2.531 2.343 0.00 0.00 +0.055 A ATOM 40 C LIG 1 -1.660 1.770 2.462 0.00 0.00 +0.013 A ATOM 41 C LIG 1 -1.281 0.882 1.453 0.00 0.00 +0.006 A BRANCH 39 42 ATOM 42 C LIG 1 -3.243 3.485 3.435 0.00 0.00 +0.417 C ATOM 43 F LIG 1 -4.172 2.942 4.270 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -3.794 4.634 2.954 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -2.211 3.877 4.234 0.00 0.00 -0.166 F ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 8 35 TORSDOF 12