REMARK Name = BDB040019 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.949 -1.423 -0.238 0.00 0.00 -0.263 N ATOM 2 C LIG 1 0.393 -0.140 -0.185 0.00 0.00 +0.251 C ATOM 3 O LIG 1 0.809 0.934 -0.580 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -0.927 -0.274 0.445 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -1.848 0.714 0.741 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -3.052 0.335 1.354 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -3.274 -1.032 1.653 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -2.330 -2.029 1.335 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -1.149 -1.617 0.726 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.025 -2.423 0.274 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 4.498 -1.077 -1.497 0.00 0.00 -0.032 A ATOM 12 C LIG 1 3.206 -0.781 -1.001 0.00 0.00 +0.028 A ATOM 13 C LIG 1 2.240 -1.762 -0.725 0.00 0.00 +0.037 A ATOM 14 C LIG 1 2.593 -3.100 -0.934 0.00 0.00 +0.023 A ATOM 15 C LIG 1 3.852 -3.438 -1.430 0.00 0.00 +0.002 A ATOM 16 C LIG 1 4.783 -2.441 -1.712 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 5.595 0.074 -1.800 0.00 0.00 +0.080 C ATOM 18 C LIG 1 5.117 1.492 -2.208 0.00 0.00 +0.177 C ATOM 19 O LIG 1 5.928 1.474 -3.409 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 6.173 0.059 -3.242 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 6.707 0.070 -0.737 0.00 0.00 +0.248 C ATOM 22 F LIG 1 7.774 0.794 -1.199 0.00 0.00 -0.236 F BRANCH 21 25 ATOM 23 C LIG 1 8.636 0.586 1.615 0.00 0.00 +0.151 C ATOM 24 N LIG 1 7.209 0.804 1.632 0.00 0.00 -0.318 N ATOM 25 C LIG 1 6.315 0.590 0.607 0.00 0.00 +0.168 A ATOM 26 N LIG 1 5.103 0.923 1.030 0.00 0.00 -0.132 NA ATOM 27 N LIG 1 5.205 1.325 2.341 0.00 0.00 -0.138 NA ATOM 28 C LIG 1 6.475 1.250 2.687 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 -2.575 -3.478 1.651 0.00 0.00 +0.418 C ATOM 30 F LIG 1 -3.835 -3.738 2.100 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -1.728 -3.947 2.607 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -2.390 -4.279 0.564 0.00 0.00 -0.166 F ENDBRANCH 8 29 BRANCH 6 33 ATOM 33 C LIG 1 -4.091 1.383 1.707 0.00 0.00 +0.119 C BRANCH 33 34 ATOM 34 N LIG 1 -5.205 1.551 0.767 0.00 0.00 -0.298 NA ATOM 35 C LIG 1 -6.092 0.402 0.629 0.00 0.00 +0.090 C ATOM 36 C LIG 1 -7.452 0.842 0.043 0.00 0.00 +0.029 C ATOM 37 C LIG 1 -7.299 1.985 -0.986 0.00 0.00 +0.008 C ATOM 38 C LIG 1 -5.907 1.983 -1.604 0.00 0.00 +0.016 C ATOM 39 C LIG 1 -4.816 2.124 -0.529 0.00 0.00 +0.085 C BRANCH 36 40 ATOM 40 C LIG 1 -8.432 1.236 1.154 0.00 0.00 +0.160 C BRANCH 40 41 ATOM 41 O LIG 1 -9.739 1.440 0.624 0.00 0.00 -0.395 OA ATOM 42 H LIG 1 -9.714 2.249 0.085 0.00 0.00 +0.209 HD ENDBRANCH 40 41 ENDBRANCH 36 40 ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 9