REMARK Name = BDB062699 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.343 1.726 1.275 0.00 0.00 -0.293 N ATOM 2 C LIG 1 -0.268 0.972 1.738 0.00 0.00 +0.247 C ATOM 3 O LIG 1 -0.036 0.783 2.929 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 0.641 0.381 0.711 0.00 0.00 +0.041 A ATOM 5 C LIG 1 1.602 -0.550 1.129 0.00 0.00 +0.018 A ATOM 6 C LIG 1 2.496 -1.113 0.212 0.00 0.00 -0.026 A ATOM 7 C LIG 1 2.418 -0.715 -1.131 0.00 0.00 +0.014 A ATOM 8 C LIG 1 1.464 0.222 -1.575 0.00 0.00 -0.010 A ATOM 9 C LIG 1 0.556 0.765 -0.641 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.465 1.806 -1.027 0.00 0.00 +0.055 C ATOM 11 C LIG 1 -1.696 1.696 -0.137 0.00 0.00 +0.113 C ENDROOT BRANCH 8 12 ATOM 12 C LIG 1 1.472 0.614 -2.994 0.00 0.00 +0.024 A ATOM 13 C LIG 1 0.636 0.001 -3.945 0.00 0.00 +0.127 A ATOM 14 C LIG 1 0.668 0.380 -5.287 0.00 0.00 +0.084 A ATOM 15 C LIG 1 1.547 1.380 -5.684 0.00 0.00 +0.127 A ATOM 16 F LIG 1 1.580 1.750 -6.971 0.00 0.00 -0.205 F ATOM 17 C LIG 1 2.389 2.003 -4.773 0.00 0.00 +0.039 A ATOM 18 C LIG 1 2.353 1.620 -3.431 0.00 0.00 +0.015 A BRANCH 13 19 ATOM 19 O LIG 1 -0.229 -0.980 -3.538 0.00 0.00 -0.506 OA ATOM 20 H LIG 1 -0.679 -1.353 -4.314 0.00 0.00 +0.292 HD ENDBRANCH 13 19 ENDBRANCH 8 12 BRANCH 1 21 ATOM 21 C LIG 1 -2.345 2.191 2.228 0.00 0.00 +0.143 C BRANCH 21 26 ATOM 22 C LIG 1 -4.572 -0.802 3.046 0.00 0.00 +0.124 A ATOM 23 C LIG 1 -5.768 -0.438 2.421 0.00 0.00 +0.091 A ATOM 24 C LIG 1 -5.860 0.778 1.738 0.00 0.00 +0.124 A ATOM 25 C LIG 1 -4.751 1.627 1.683 0.00 0.00 +0.051 A ATOM 26 C LIG 1 -3.546 1.279 2.306 0.00 0.00 -0.023 A ATOM 27 C LIG 1 -3.470 0.056 2.984 0.00 0.00 +0.051 A BRANCH 22 29 ATOM 28 C LIG 1 -5.436 -2.868 3.859 0.00 0.00 +0.277 C ATOM 29 O LIG 1 -4.349 -1.960 3.742 0.00 0.00 -0.495 OA ENDBRANCH 22 29 BRANCH 24 30 ATOM 30 O LIG 1 -6.965 1.251 1.081 0.00 0.00 -0.495 OA ATOM 31 C LIG 1 -8.138 0.450 1.129 0.00 0.00 +0.277 C ENDBRANCH 24 30 ENDBRANCH 21 26 ENDBRANCH 1 21 BRANCH 6 32 ATOM 32 C LIG 1 3.534 -2.115 0.665 0.00 0.00 +0.159 C BRANCH 32 33 ATOM 33 N LIG 1 4.872 -1.569 0.576 0.00 0.00 -0.313 N ATOM 34 C LIG 1 5.787 -1.803 -0.459 0.00 0.00 +0.204 A ATOM 35 N LIG 1 5.683 -2.546 -1.502 0.00 0.00 -0.268 NA ATOM 36 H LIG 1 4.777 -3.011 -1.507 0.00 0.00 +0.190 HD ATOM 37 N LIG 1 6.893 -1.018 -0.120 0.00 0.00 -0.320 N ATOM 38 C LIG 1 8.041 -0.864 -0.977 0.00 0.00 +0.152 C ATOM 39 C LIG 1 6.633 -0.306 1.039 0.00 0.00 +0.106 A ATOM 40 C LIG 1 5.410 -0.644 1.468 0.00 0.00 +0.107 A ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 8