REMARK Name = BDB034713 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.140 -0.454 -0.691 0.00 0.00 +0.034 A ATOM 2 C LIG 1 -2.401 -0.852 -0.208 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -2.869 -0.279 0.958 0.00 0.00 +0.072 A ATOM 4 N LIG 1 -4.065 -0.486 1.664 0.00 0.00 -0.292 N ATOM 5 C LIG 1 -4.066 0.342 2.812 0.00 0.00 +0.330 A ATOM 6 N LIG 1 -2.865 1.075 2.771 0.00 0.00 -0.295 N ATOM 7 C LIG 1 -2.436 2.033 3.747 0.00 0.00 +0.154 C ATOM 8 O LIG 1 -4.943 0.408 3.659 0.00 0.00 -0.246 OA ATOM 9 C LIG 1 -2.132 0.687 1.643 0.00 0.00 +0.070 A ATOM 10 C LIG 1 -0.904 1.116 1.193 0.00 0.00 +0.030 A ATOM 11 C LIG 1 -0.418 0.539 0.013 0.00 0.00 +0.025 A ENDROOT BRANCH 1 12 ATOM 12 N LIG 1 -0.675 -1.006 -1.905 0.00 0.00 -0.298 N ATOM 13 H LIG 1 -1.281 -1.736 -2.268 0.00 0.00 +0.154 HD BRANCH 12 16 ATOM 14 C LIG 1 2.955 -1.121 -1.998 0.00 0.00 +0.220 A ATOM 15 N LIG 1 1.700 -0.944 -1.548 0.00 0.00 -0.198 NA ATOM 16 C LIG 1 0.654 -1.200 -2.363 0.00 0.00 +0.147 A ATOM 17 C LIG 1 0.858 -1.625 -3.668 0.00 0.00 +0.099 A ATOM 18 CL LIG 1 -0.423 -1.982 -4.759 0.00 0.00 -0.078 Cl ATOM 19 C LIG 1 2.165 -1.770 -4.058 0.00 0.00 +0.137 A ATOM 20 N LIG 1 3.215 -1.528 -3.251 0.00 0.00 -0.221 NA BRANCH 14 24 ATOM 21 C LIG 1 6.077 -0.568 0.769 0.00 0.00 +0.078 C ATOM 22 C LIG 1 6.351 -1.301 -0.549 0.00 0.00 +0.032 C ATOM 23 C LIG 1 5.364 -0.937 -1.661 0.00 0.00 +0.108 C ATOM 24 N LIG 1 4.011 -0.896 -1.131 0.00 0.00 -0.300 N ATOM 25 C LIG 1 3.719 -0.079 0.043 0.00 0.00 +0.108 C ATOM 26 C LIG 1 4.989 0.500 0.665 0.00 0.00 +0.032 C BRANCH 21 29 ATOM 27 C LIG 1 8.068 1.460 -0.403 0.00 0.00 +0.131 C ATOM 28 N LIG 1 8.116 0.946 0.956 0.00 0.00 -0.307 N ATOM 29 C LIG 1 7.330 -0.066 1.488 0.00 0.00 +0.218 C ATOM 30 O LIG 1 7.608 -0.577 2.579 0.00 0.00 -0.275 OA ATOM 31 C LIG 1 9.286 1.361 1.720 0.00 0.00 +0.131 C ENDBRANCH 21 29 ENDBRANCH 14 24 ENDBRANCH 12 16 ENDBRANCH 1 12 BRANCH 4 32 ATOM 32 C LIG 1 -5.087 -1.460 1.365 0.00 0.00 +0.130 C BRANCH 32 33 ATOM 33 C LIG 1 -6.407 -0.837 0.887 0.00 0.00 +0.056 C BRANCH 33 34 ATOM 34 C LIG 1 -6.461 -0.403 -0.596 0.00 0.00 +0.067 C ATOM 35 C LIG 1 -6.333 -1.619 -1.526 0.00 0.00 +0.041 C BRANCH 34 36 ATOM 36 O LIG 1 -5.382 0.469 -0.920 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 -5.168 1.011 -0.140 0.00 0.00 +0.210 HD ENDBRANCH 34 36 BRANCH 34 38 ATOM 38 C LIG 1 -7.789 0.316 -0.927 0.00 0.00 +0.062 C BRANCH 38 39 ATOM 39 C LIG 1 -8.003 1.647 -0.211 0.00 0.00 +0.158 C BRANCH 39 40 ATOM 40 O LIG 1 -9.229 2.231 -0.644 0.00 0.00 -0.395 OA ATOM 41 H LIG 1 -9.949 1.630 -0.388 0.00 0.00 +0.209 HD ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 34 38 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 4 32 TORSDOF 11