REMARK Name = BDB019922 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.387 -0.332 -0.347 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -1.274 -1.416 -0.340 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -2.581 -1.256 0.130 0.00 0.00 -0.013 A ATOM 4 C LIG 1 -3.003 0.001 0.581 0.00 0.00 +0.014 A ATOM 5 C LIG 1 -2.128 1.101 0.575 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -0.819 0.924 0.100 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -3.493 -2.381 0.152 0.00 0.00 +0.032 A ATOM 8 C LIG 1 -4.258 -2.952 1.213 0.00 0.00 +0.173 A ATOM 9 N LIG 1 -4.986 -3.999 0.766 0.00 0.00 -0.167 NA ATOM 10 N LIG 1 -4.682 -4.085 -0.540 0.00 0.00 -0.273 N ATOM 11 C LIG 1 -5.300 -5.111 -1.346 0.00 0.00 +0.172 C ATOM 12 C LIG 1 -3.788 -3.147 -0.956 0.00 0.00 +0.117 A BRANCH 8 13 ATOM 13 C LIG 1 -4.275 -2.502 2.648 0.00 0.00 +0.437 C ATOM 14 F LIG 1 -4.875 -1.285 2.790 0.00 0.00 -0.164 F ATOM 15 F LIG 1 -4.928 -3.353 3.484 0.00 0.00 -0.164 F ATOM 16 F LIG 1 -3.017 -2.362 3.152 0.00 0.00 -0.164 F ENDBRANCH 8 13 ENDBRANCH 3 7 BRANCH 1 19 ATOM 17 N LIG 1 1.965 0.273 -0.369 0.00 0.00 -0.303 N ATOM 18 H LIG 1 1.798 0.860 0.438 0.00 0.00 +0.150 HD ATOM 19 C LIG 1 0.990 -0.553 -0.868 0.00 0.00 +0.245 C ATOM 20 O LIG 1 1.205 -1.450 -1.675 0.00 0.00 -0.270 OA BRANCH 17 21 ATOM 21 C LIG 1 3.365 0.143 -0.731 0.00 0.00 +0.125 C BRANCH 21 28 ATOM 22 C LIG 1 7.734 -0.249 1.790 0.00 0.00 +0.047 C ATOM 23 C LIG 1 6.333 0.266 1.669 0.00 0.00 -0.012 A ATOM 24 C LIG 1 5.808 1.122 2.632 0.00 0.00 +0.144 A ATOM 25 F LIG 1 6.536 1.479 3.699 0.00 0.00 -0.204 F ATOM 26 C LIG 1 4.521 1.608 2.478 0.00 0.00 +0.149 A ATOM 27 N LIG 1 3.722 1.306 1.427 0.00 0.00 -0.255 NA ATOM 28 C LIG 1 4.243 0.472 0.476 0.00 0.00 +0.062 A ATOM 29 C LIG 1 5.536 -0.052 0.565 0.00 0.00 +0.031 A ENDBRANCH 21 28 BRANCH 21 30 ATOM 30 C LIG 1 3.662 1.120 -1.843 0.00 0.00 +0.015 C ATOM 31 C LIG 1 4.728 0.828 -2.874 0.00 0.00 +0.006 C ATOM 32 C LIG 1 3.279 0.801 -3.269 0.00 0.00 +0.006 C ENDBRANCH 21 30 ENDBRANCH 17 21 ENDBRANCH 1 19 BRANCH 5 33 ATOM 33 C LIG 1 -2.604 2.463 1.032 0.00 0.00 +0.161 C BRANCH 33 34 ATOM 34 N LIG 1 -3.388 3.113 0.007 0.00 0.00 -0.295 N ATOM 35 C LIG 1 -4.765 3.128 -0.075 0.00 0.00 +0.296 A ATOM 36 N LIG 1 -5.663 2.666 0.716 0.00 0.00 -0.250 NA ATOM 37 H LIG 1 -5.233 2.229 1.528 0.00 0.00 +0.191 HD ATOM 38 O LIG 1 -5.171 3.776 -1.237 0.00 0.00 -0.431 OA ATOM 39 C LIG 1 -3.944 4.118 -1.813 0.00 0.00 +0.217 A ATOM 40 C LIG 1 -2.892 3.736 -1.102 0.00 0.00 +0.129 A ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 8