REMARK Name = BDB009998 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.543 -0.051 0.640 0.00 0.00 +0.148 A ATOM 2 N LIG 1 0.302 0.291 0.123 0.00 0.00 -0.315 N ATOM 3 C LIG 1 -0.584 -0.716 0.448 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.175 -1.603 1.190 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.284 -2.755 1.696 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -1.566 -2.975 1.382 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.384 -2.168 0.666 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.925 -0.995 0.194 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.453 -1.161 1.348 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 3.386 0.898 -0.780 0.00 0.00 +0.131 A ATOM 11 C LIG 1 2.781 0.714 0.474 0.00 0.00 +0.059 A ATOM 12 C LIG 1 3.411 1.231 1.616 0.00 0.00 +0.018 A ATOM 13 C LIG 1 4.589 1.983 1.513 0.00 0.00 -0.050 A ATOM 14 C LIG 1 5.268 2.501 2.746 0.00 0.00 +0.044 C ATOM 15 C LIG 1 5.152 2.193 0.250 0.00 0.00 +0.007 A ATOM 16 C LIG 1 4.549 1.663 -0.893 0.00 0.00 +0.046 A BRANCH 10 17 ATOM 17 O LIG 1 2.764 0.383 -1.890 0.00 0.00 -0.491 OA BRANCH 17 18 ATOM 18 C LIG 1 3.583 -0.492 -2.682 0.00 0.00 +0.233 C BRANCH 18 19 ATOM 19 C LIG 1 3.627 -1.919 -2.119 0.00 0.00 +0.067 C BRANCH 19 21 ATOM 20 C LIG 1 4.585 -2.539 0.119 0.00 0.00 +0.004 C ATOM 21 C LIG 1 4.754 -2.133 -1.145 0.00 0.00 -0.031 C ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 10 17 ENDBRANCH 1 11 BRANCH 6 22 ATOM 22 C LIG 1 -2.152 -4.261 1.905 0.00 0.00 +0.375 C ATOM 23 O LIG 1 -1.571 -5.129 2.538 0.00 0.00 -0.242 OA BRANCH 22 24 ATOM 24 O LIG 1 -3.467 -4.417 1.619 0.00 0.00 -0.475 OA ATOM 25 H LIG 1 -3.687 -5.282 2.018 0.00 0.00 +0.296 HD ENDBRANCH 22 24 ENDBRANCH 6 22 BRANCH 8 26 ATOM 26 N LIG 1 -2.749 -0.124 -0.508 0.00 0.00 -0.324 N ATOM 27 H LIG 1 -2.617 0.823 -0.171 0.00 0.00 +0.148 HD BRANCH 26 28 ATOM 28 C LIG 1 -4.175 -0.415 -0.701 0.00 0.00 +0.072 C ATOM 29 C LIG 1 -4.947 -0.388 0.615 0.00 0.00 +0.028 C BRANCH 28 30 ATOM 30 C LIG 1 -4.369 -1.623 -1.585 0.00 0.00 +0.009 C ATOM 31 C LIG 1 -4.970 -2.929 -1.117 0.00 0.00 +0.005 C ATOM 32 C LIG 1 -5.752 -2.037 -2.038 0.00 0.00 +0.005 C ENDBRANCH 28 30 ENDBRANCH 26 28 ENDBRANCH 8 26 BRANCH 2 33 ATOM 33 C LIG 1 0.004 1.486 -0.657 0.00 0.00 +0.159 C BRANCH 33 34 ATOM 34 C LIG 1 -0.793 2.526 0.103 0.00 0.00 -0.028 A ATOM 35 C LIG 1 -0.576 2.796 1.464 0.00 0.00 +0.007 A ATOM 36 C LIG 1 -1.318 3.781 2.122 0.00 0.00 +0.020 A ATOM 37 C LIG 1 -2.270 4.518 1.422 0.00 0.00 +0.041 A ATOM 38 CL LIG 1 -3.183 5.729 2.233 0.00 0.00 -0.084 Cl ATOM 39 C LIG 1 -2.482 4.283 0.067 0.00 0.00 +0.020 A ATOM 40 C LIG 1 -1.741 3.298 -0.591 0.00 0.00 +0.007 A ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 12