REMARK Name = BDB041177 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.076 0.482 0.772 0.00 0.00 -0.314 N ATOM 2 C LIG 1 -1.224 -0.324 1.994 0.00 0.00 +0.131 C ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 -2.577 2.183 -0.076 0.00 0.00 +0.036 A ATOM 4 C LIG 1 -2.362 0.862 0.298 0.00 0.00 +0.131 A ATOM 5 N LIG 1 -3.321 -0.076 0.196 0.00 0.00 -0.212 NA ATOM 6 C LIG 1 -4.516 0.309 -0.286 0.00 0.00 +0.169 A ATOM 7 N LIG 1 -4.809 1.546 -0.720 0.00 0.00 -0.235 NA ATOM 8 C LIG 1 -3.825 2.455 -0.601 0.00 0.00 +0.122 A BRANCH 6 9 ATOM 9 C LIG 1 -5.547 -0.704 -0.402 0.00 0.00 +0.102 A ATOM 10 C LIG 1 -5.980 -1.188 -1.637 0.00 0.00 +0.062 A ATOM 11 N LIG 1 -6.957 -2.130 -1.726 0.00 0.00 -0.239 NA ATOM 12 C LIG 1 -7.481 -2.586 -0.583 0.00 0.00 +0.225 A ATOM 13 N LIG 1 -7.135 -2.201 0.646 0.00 0.00 -0.201 NA ATOM 14 C LIG 1 -6.168 -1.261 0.707 0.00 0.00 +0.229 A BRANCH 10 15 ATOM 15 C LIG 1 -5.388 -0.695 -2.948 0.00 0.00 +0.039 C ATOM 16 C LIG 1 -3.965 -1.051 -3.317 0.00 0.00 +0.010 C ATOM 17 C LIG 1 -5.103 -1.672 -4.067 0.00 0.00 +0.010 C ENDBRANCH 10 15 BRANCH 14 18 ATOM 18 O LIG 1 -5.782 -0.801 1.956 0.00 0.00 -0.479 OA ATOM 19 C LIG 1 -6.442 -1.450 3.037 0.00 0.00 +0.279 C ENDBRANCH 14 18 ENDBRANCH 6 9 BRANCH 3 20 ATOM 20 C LIG 1 -1.510 3.231 0.021 0.00 0.00 +0.199 C BRANCH 20 22 ATOM 21 C LIG 1 -2.343 4.911 1.473 0.00 0.00 +0.194 C ATOM 22 O LIG 1 -2.051 4.553 0.126 0.00 0.00 -0.378 OA ENDBRANCH 20 22 ENDBRANCH 3 20 ENDBRANCH 1 4 BRANCH 1 23 ATOM 23 C LIG 1 -0.384 -0.235 -0.318 0.00 0.00 +0.141 C BRANCH 23 24 ATOM 24 C LIG 1 1.093 -0.393 -0.012 0.00 0.00 -0.030 A ATOM 25 C LIG 1 1.899 0.732 0.219 0.00 0.00 +0.006 A ATOM 26 C LIG 1 3.259 0.587 0.503 0.00 0.00 +0.012 A ATOM 27 C LIG 1 3.842 -0.685 0.545 0.00 0.00 +0.017 A ATOM 28 C LIG 1 3.038 -1.809 0.328 0.00 0.00 +0.012 A ATOM 29 C LIG 1 1.677 -1.666 0.045 0.00 0.00 +0.006 A BRANCH 27 30 ATOM 30 C LIG 1 5.261 -0.860 0.854 0.00 0.00 +0.142 A ATOM 31 N LIG 1 6.319 -0.355 0.122 0.00 0.00 -0.327 N ATOM 32 C LIG 1 7.478 -0.710 0.767 0.00 0.00 +0.120 A ATOM 33 C LIG 1 7.096 -1.470 1.856 0.00 0.00 +0.162 A ATOM 34 N LIG 1 5.714 -1.563 1.877 0.00 0.00 -0.224 NA BRANCH 33 35 ATOM 35 C LIG 1 7.972 -2.118 2.888 0.00 0.00 +0.436 C ATOM 36 F LIG 1 8.616 -1.192 3.651 0.00 0.00 -0.164 F ATOM 37 F LIG 1 8.943 -2.880 2.313 0.00 0.00 -0.164 F ATOM 38 F LIG 1 7.296 -2.929 3.743 0.00 0.00 -0.164 F ENDBRANCH 33 35 BRANCH 31 39 ATOM 39 C LIG 1 6.253 0.387 -1.135 0.00 0.00 +0.083 C ATOM 40 C LIG 1 6.750 1.822 -0.960 0.00 0.00 +0.030 C ATOM 41 C LIG 1 7.007 -0.328 -2.258 0.00 0.00 +0.030 C ENDBRANCH 31 39 ENDBRANCH 27 30 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 11