REMARK Name = BDB036036 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.460 -0.090 1.604 0.00 0.00 -0.032 A ATOM 2 C LIG 1 2.772 -1.293 1.896 0.00 0.00 +0.017 A ATOM 3 C LIG 1 1.376 -1.411 1.737 0.00 0.00 +0.061 A ATOM 4 C LIG 1 0.690 -0.291 1.278 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -0.769 -0.106 1.009 0.00 0.00 +0.150 C ATOM 6 N LIG 1 -0.861 1.277 0.559 0.00 0.00 -0.263 N ATOM 7 C LIG 1 0.395 1.891 0.543 0.00 0.00 +0.251 C ATOM 8 O LIG 1 0.737 3.021 0.245 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 1.366 0.889 0.999 0.00 0.00 +0.043 A ATOM 10 C LIG 1 2.734 1.022 1.153 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -2.096 1.862 0.164 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -3.302 1.145 0.285 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -4.564 1.663 -0.105 0.00 0.00 -0.028 A ATOM 14 C LIG 1 -4.557 2.956 -0.657 0.00 0.00 +0.005 A ATOM 15 C LIG 1 -3.380 3.693 -0.779 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -2.163 3.151 -0.365 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 -5.914 0.800 0.070 0.00 0.00 +0.102 C ATOM 18 C LIG 1 -7.240 1.573 0.283 0.00 0.00 +0.181 C ATOM 19 O LIG 1 -7.599 0.715 1.401 0.00 0.00 -0.377 OA ATOM 20 C LIG 1 -6.215 0.280 1.500 0.00 0.00 +0.181 C BRANCH 17 21 ATOM 21 C LIG 1 -6.005 -0.347 -1.039 0.00 0.00 +0.148 A ATOM 22 N LIG 1 -6.989 -1.280 -1.265 0.00 0.00 -0.320 N ATOM 23 C LIG 1 -8.230 -1.494 -0.570 0.00 0.00 +0.151 C ATOM 24 C LIG 1 -6.559 -2.033 -2.318 0.00 0.00 +0.224 A ATOM 25 N LIG 1 -5.386 -1.608 -2.715 0.00 0.00 -0.138 NA ATOM 26 N LIG 1 -5.037 -0.553 -1.913 0.00 0.00 -0.134 NA ENDBRANCH 17 21 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 27 ATOM 27 C LIG 1 0.651 -2.694 2.041 0.00 0.00 +0.418 C ATOM 28 F LIG 1 1.448 -3.663 2.568 0.00 0.00 -0.166 F ATOM 29 F LIG 1 -0.362 -2.513 2.934 0.00 0.00 -0.166 F ATOM 30 F LIG 1 0.076 -3.237 0.935 0.00 0.00 -0.166 F ENDBRANCH 3 27 BRANCH 1 31 ATOM 31 C LIG 1 4.963 -0.000 1.782 0.00 0.00 +0.119 C BRANCH 31 39 ATOM 32 C LIG 1 8.067 0.726 -1.127 0.00 0.00 +0.015 C ATOM 33 C LIG 1 6.680 0.281 -1.599 0.00 0.00 +0.069 C ATOM 34 C LIG 1 6.646 -1.193 -1.981 0.00 0.00 +0.254 C ATOM 35 F LIG 1 7.639 -1.472 -2.863 0.00 0.00 -0.205 F ATOM 36 F LIG 1 5.481 -1.446 -2.644 0.00 0.00 -0.205 F ATOM 37 C LIG 1 6.736 -2.135 -0.798 0.00 0.00 +0.091 C ATOM 38 C LIG 1 5.678 -1.774 0.238 0.00 0.00 +0.090 C ATOM 39 N LIG 1 5.789 -0.364 0.620 0.00 0.00 -0.298 NA ATOM 40 C LIG 1 5.609 0.532 -0.530 0.00 0.00 +0.093 C ENDBRANCH 31 39 ENDBRANCH 1 31 TORSDOF 6