REMARK Name = BDB021471 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.383 -2.373 -1.196 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 0.251 -2.223 -0.147 0.00 0.00 +0.250 C ATOM 3 N LIG 1 -0.318 -2.606 1.062 0.00 0.00 -0.292 N ATOM 4 C LIG 1 0.313 -2.399 2.354 0.00 0.00 +0.149 C ATOM 5 C LIG 1 1.698 -3.009 2.359 0.00 0.00 +0.248 C ATOM 6 O LIG 1 2.666 -2.043 1.987 0.00 0.00 -0.490 OA ATOM 7 C LIG 1 2.623 -1.525 0.725 0.00 0.00 +0.136 A ATOM 8 C LIG 1 3.822 -0.829 0.444 0.00 0.00 +0.092 A ATOM 9 C LIG 1 4.042 -0.205 -0.781 0.00 0.00 +0.124 A ATOM 10 C LIG 1 3.047 -0.269 -1.744 0.00 0.00 +0.046 A ATOM 11 C LIG 1 1.853 -0.944 -1.476 0.00 0.00 +0.020 A ATOM 12 C LIG 1 1.607 -1.582 -0.238 0.00 0.00 +0.079 A ENDROOT BRANCH 3 13 ATOM 13 C LIG 1 -1.701 -3.102 1.067 0.00 0.00 +0.140 C BRANCH 13 14 ATOM 14 C LIG 1 -2.746 -2.003 1.326 0.00 0.00 +0.146 C BRANCH 14 15 ATOM 15 O LIG 1 -3.977 -2.620 1.739 0.00 0.00 -0.389 OA ATOM 16 H LIG 1 -4.668 -1.967 1.496 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -3.021 -1.135 0.078 0.00 0.00 +0.117 C BRANCH 17 18 ATOM 18 N LIG 1 -4.205 -0.262 0.285 0.00 0.00 -0.295 NA ATOM 19 C LIG 1 -4.683 0.226 -1.029 0.00 0.00 +0.120 C ATOM 20 C LIG 1 -5.791 1.253 -0.930 0.00 0.00 -0.030 A ATOM 21 C LIG 1 -5.989 1.990 0.250 0.00 0.00 -0.042 A ATOM 22 C LIG 1 -7.002 2.957 0.307 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -7.797 3.210 -0.810 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -7.591 2.496 -1.988 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -5.156 1.693 1.469 0.00 0.00 +0.051 C ATOM 26 C LIG 1 -6.592 1.525 -2.050 0.00 0.00 +0.005 A ATOM 27 C LIG 1 -3.885 0.898 1.136 0.00 0.00 +0.089 C ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 13 14 ENDBRANCH 3 13 BRANCH 9 28 ATOM 28 O LIG 1 5.160 0.485 -1.152 0.00 0.00 -0.487 OA BRANCH 28 29 ATOM 29 C LIG 1 6.223 0.569 -0.200 0.00 0.00 +0.267 C BRANCH 29 30 ATOM 30 C LIG 1 7.382 1.335 -0.783 0.00 0.00 +0.028 A ATOM 31 C LIG 1 8.280 1.977 0.067 0.00 0.00 +0.148 A ATOM 32 F LIG 1 8.104 1.941 1.395 0.00 0.00 -0.203 F ATOM 33 C LIG 1 9.364 2.651 -0.470 0.00 0.00 +0.149 A ATOM 34 N LIG 1 9.622 2.721 -1.796 0.00 0.00 -0.260 NA ATOM 35 C LIG 1 8.752 2.082 -2.610 0.00 0.00 +0.111 A ATOM 36 C LIG 1 7.640 1.382 -2.159 0.00 0.00 +0.029 A ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 9 28 TORSDOF 8