REMARK Name = BDB039966 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.062 1.484 -0.638 0.00 0.00 -0.263 N ATOM 2 C LIG 1 0.759 0.271 -0.596 0.00 0.00 +0.251 C ATOM 3 O LIG 1 0.386 -0.876 -0.768 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 2.163 0.596 -0.316 0.00 0.00 +0.043 A ATOM 5 C LIG 1 3.240 -0.265 -0.201 0.00 0.00 +0.018 A ATOM 6 C LIG 1 4.506 0.291 0.036 0.00 0.00 -0.032 A ATOM 7 C LIG 1 4.639 1.696 0.151 0.00 0.00 +0.017 A ATOM 8 C LIG 1 3.530 2.558 0.036 0.00 0.00 +0.061 A ATOM 9 C LIG 1 2.289 1.975 -0.205 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.952 2.614 -0.402 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -3.545 0.676 -1.456 0.00 0.00 -0.032 A ATOM 12 C LIG 1 -2.179 0.555 -1.100 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -1.321 1.653 -0.930 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -1.871 2.932 -1.075 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -3.216 3.099 -1.406 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -4.035 1.986 -1.600 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 -4.497 -0.634 -1.677 0.00 0.00 +0.080 C ATOM 18 C LIG 1 -3.827 -1.881 -2.317 0.00 0.00 +0.177 C ATOM 19 O LIG 1 -4.646 -1.782 -3.508 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 -5.331 -0.625 -2.988 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 -5.312 -0.864 -0.395 0.00 0.00 +0.248 C ATOM 22 F LIG 1 -4.431 -1.078 0.628 0.00 0.00 -0.236 F BRANCH 21 25 ATOM 23 C LIG 1 -7.587 -1.130 1.679 0.00 0.00 +0.151 C ATOM 24 N LIG 1 -7.342 -2.021 0.575 0.00 0.00 -0.318 N ATOM 25 C LIG 1 -6.344 -1.942 -0.368 0.00 0.00 +0.168 A ATOM 26 N LIG 1 -6.477 -2.968 -1.194 0.00 0.00 -0.132 NA ATOM 27 N LIG 1 -7.579 -3.691 -0.816 0.00 0.00 -0.138 NA ATOM 28 C LIG 1 -8.087 -3.114 0.249 0.00 0.00 +0.224 A ENDBRANCH 21 25 ENDBRANCH 17 21 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 29 ATOM 29 C LIG 1 3.680 4.053 0.131 0.00 0.00 +0.418 C ATOM 30 F LIG 1 3.499 4.661 -1.072 0.00 0.00 -0.166 F ATOM 31 F LIG 1 4.901 4.454 0.577 0.00 0.00 -0.166 F ATOM 32 F LIG 1 2.769 4.615 0.972 0.00 0.00 -0.166 F ENDBRANCH 8 29 BRANCH 6 33 ATOM 33 C LIG 1 5.714 -0.619 0.157 0.00 0.00 +0.119 C BRANCH 33 34 ATOM 34 N LIG 1 5.635 -1.499 1.332 0.00 0.00 -0.295 NA ATOM 35 C LIG 1 6.671 -2.559 1.289 0.00 0.00 +0.121 C ATOM 36 C LIG 1 7.794 -2.154 2.247 0.00 0.00 +0.181 C ATOM 37 F LIG 1 7.824 -3.025 3.292 0.00 0.00 -0.244 F ATOM 38 C LIG 1 7.396 -0.788 2.766 0.00 0.00 +0.053 C ATOM 39 C LIG 1 5.883 -0.789 2.599 0.00 0.00 +0.087 C ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 7