REMARK Name = BDB035686 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.341 -2.110 -0.897 0.00 0.00 +0.065 A ATOM 2 C LIG 1 -1.953 -1.873 -0.853 0.00 0.00 +0.165 A ATOM 3 F LIG 1 -1.157 -2.937 -1.044 0.00 0.00 -0.202 F ATOM 4 C LIG 1 -1.416 -0.590 -0.691 0.00 0.00 +0.074 A ATOM 5 C LIG 1 -2.327 0.479 -0.647 0.00 0.00 +0.031 A ATOM 6 C LIG 1 -3.734 0.315 -0.709 0.00 0.00 -0.030 A ATOM 7 C LIG 1 -4.202 -1.007 -0.838 0.00 0.00 +0.030 A ENDROOT BRANCH 4 8 ATOM 8 N LIG 1 -0.019 -0.335 -0.594 0.00 0.00 -0.260 N ATOM 9 C LIG 1 0.967 -1.255 -0.229 0.00 0.00 +0.252 C ATOM 10 O LIG 1 0.893 -2.397 0.182 0.00 0.00 -0.270 OA ATOM 11 C LIG 1 2.258 -0.567 -0.356 0.00 0.00 +0.043 A ATOM 12 C LIG 1 3.529 -1.074 -0.150 0.00 0.00 +0.018 A ATOM 13 C LIG 1 4.617 -0.212 -0.338 0.00 0.00 -0.032 A ATOM 14 C LIG 1 4.383 1.132 -0.722 0.00 0.00 +0.017 A ATOM 15 C LIG 1 3.083 1.634 -0.922 0.00 0.00 +0.061 A ATOM 16 C LIG 1 2.024 0.751 -0.731 0.00 0.00 -0.006 A ATOM 17 C LIG 1 0.551 0.984 -0.843 0.00 0.00 +0.150 C BRANCH 15 18 ATOM 18 C LIG 1 2.840 3.067 -1.313 0.00 0.00 +0.418 C ATOM 19 F LIG 1 2.152 3.749 -0.357 0.00 0.00 -0.166 F ATOM 20 F LIG 1 2.095 3.170 -2.448 0.00 0.00 -0.166 F ATOM 21 F LIG 1 3.976 3.777 -1.544 0.00 0.00 -0.166 F ENDBRANCH 15 18 BRANCH 13 22 ATOM 22 C LIG 1 6.033 -0.708 -0.130 0.00 0.00 +0.116 C BRANCH 22 23 ATOM 23 N LIG 1 6.664 -0.004 0.990 0.00 0.00 -0.307 NA ATOM 24 H LIG 1 6.020 -0.031 1.782 0.00 0.00 +0.123 HD BRANCH 23 25 ATOM 25 C LIG 1 8.003 -0.537 1.295 0.00 0.00 +0.017 C ATOM 26 C LIG 1 7.876 -1.873 2.083 0.00 0.00 +0.022 C ATOM 27 C LIG 1 8.890 -1.300 3.095 0.00 0.00 +0.004 C ATOM 28 C LIG 1 8.457 0.110 2.639 0.00 0.00 +0.022 C ATOM 29 C LIG 1 9.010 -0.440 0.164 0.00 0.00 +0.027 C ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 13 22 ENDBRANCH 4 8 BRANCH 6 30 ATOM 30 C LIG 1 -4.707 1.603 -0.635 0.00 0.00 +0.056 C ATOM 31 C LIG 1 -4.676 2.542 -1.900 0.00 0.00 +0.022 C ATOM 32 C LIG 1 -5.926 1.788 -2.415 0.00 0.00 -0.012 C ATOM 33 C LIG 1 -6.955 2.612 -3.161 0.00 0.00 +0.007 C ATOM 34 C LIG 1 -6.240 1.462 -0.936 0.00 0.00 +0.022 C BRANCH 30 35 ATOM 35 C LIG 1 -4.439 2.384 0.714 0.00 0.00 +0.144 A ATOM 36 N LIG 1 -4.737 1.974 1.984 0.00 0.00 -0.320 N ATOM 37 C LIG 1 -5.378 0.754 2.388 0.00 0.00 +0.151 C ATOM 38 C LIG 1 -4.278 2.953 2.811 0.00 0.00 +0.224 A ATOM 39 N LIG 1 -3.724 3.905 2.098 0.00 0.00 -0.138 NA ATOM 40 N LIG 1 -3.818 3.544 0.775 0.00 0.00 -0.134 NA ENDBRANCH 30 35 ENDBRANCH 6 30 BRANCH 1 41 ATOM 41 N LIG 1 -3.802 -3.421 -1.134 0.00 0.00 -0.342 N ATOM 42 H LIG 1 -3.033 -4.076 -0.966 0.00 0.00 +0.146 HD BRANCH 41 44 ATOM 43 C LIG 1 -5.269 -5.325 -0.765 0.00 0.00 +0.024 C ATOM 44 C LIG 1 -5.049 -3.842 -0.508 0.00 0.00 +0.098 C ENDBRANCH 41 44 ENDBRANCH 1 41 TORSDOF 9