REMARK Name = BDB038045 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.828 -1.917 0.763 0.00 0.00 -0.295 N ATOM 2 C LIG 1 0.711 -2.610 0.106 0.00 0.00 +0.141 C ATOM 3 C LIG 1 -0.036 -1.635 -0.837 0.00 0.00 +0.149 C ATOM 4 O LIG 1 0.824 -1.101 -1.869 0.00 0.00 -0.372 OA ATOM 5 C LIG 1 2.210 -1.046 -1.507 0.00 0.00 +0.179 C ATOM 6 C LIG 1 2.442 -0.825 -0.006 0.00 0.00 +0.136 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 2.628 -0.651 4.019 0.00 0.00 +0.147 A ATOM 8 C LIG 1 1.771 -1.368 4.839 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 1.703 -1.167 6.544 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 0.946 -2.265 4.206 0.00 0.00 +0.137 A ATOM 11 N LIG 1 0.937 -2.459 2.872 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 1.788 -1.732 2.133 0.00 0.00 +0.220 A ATOM 13 N LIG 1 2.632 -0.843 2.683 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 3.536 0.272 4.603 0.00 0.00 -0.298 N ATOM 15 H LIG 1 3.073 0.803 5.333 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 8.178 1.181 0.667 0.00 0.00 +0.186 A ATOM 17 C LIG 1 8.595 2.536 1.189 0.00 0.00 +0.293 A ATOM 18 O LIG 1 9.547 3.110 0.655 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 7.881 3.074 2.259 0.00 0.00 -0.308 N ATOM 20 C LIG 1 8.280 4.378 2.764 0.00 0.00 +0.152 C ATOM 21 C LIG 1 6.789 2.385 2.861 0.00 0.00 +0.052 A ATOM 22 C LIG 1 6.413 1.135 2.358 0.00 0.00 +0.004 A ATOM 23 C LIG 1 5.337 0.434 2.929 0.00 0.00 +0.033 A ATOM 24 C LIG 1 4.602 0.964 3.994 0.00 0.00 +0.033 A ATOM 25 C LIG 1 5.005 2.200 4.510 0.00 0.00 +0.025 A ATOM 26 C LIG 1 6.075 2.908 3.946 0.00 0.00 +0.028 A ATOM 27 C LIG 1 7.144 0.544 1.240 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 8.931 0.704 -0.389 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 8.622 -0.574 -0.928 0.00 0.00 +0.324 C BRANCH 29 33 ATOM 30 C LIG 1 11.624 -0.236 -3.242 0.00 0.00 +0.128 C ATOM 31 N LIG 1 10.687 -0.120 -2.157 0.00 0.00 -0.316 N ATOM 32 H LIG 1 10.669 0.737 -1.609 0.00 0.00 +0.148 HD ATOM 33 C LIG 1 9.570 -0.923 -2.075 0.00 0.00 +0.250 C ATOM 34 O LIG 1 9.351 -1.865 -2.833 0.00 0.00 -0.272 OA ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 3 35 ATOM 35 C LIG 1 -1.237 -2.358 -1.497 0.00 0.00 +0.117 C BRANCH 35 36 ATOM 36 N LIG 1 -2.067 -1.544 -2.404 0.00 0.00 -0.297 NA ATOM 37 C LIG 1 -3.069 -2.369 -3.117 0.00 0.00 +0.103 C ATOM 38 C LIG 1 -4.536 -1.876 -3.046 0.00 0.00 +0.120 C ATOM 39 N LIG 1 -4.612 -0.447 -3.392 0.00 0.00 -0.327 N ATOM 40 C LIG 1 -3.644 0.414 -2.675 0.00 0.00 +0.120 C ATOM 41 C LIG 1 -2.690 -0.382 -1.747 0.00 0.00 +0.103 C BRANCH 39 42 ATOM 42 C LIG 1 -5.910 0.046 -3.514 0.00 0.00 +0.043 A ATOM 43 C LIG 1 -6.801 0.320 -2.482 0.00 0.00 +0.070 A ATOM 44 C LIG 1 -6.695 0.204 -1.018 0.00 0.00 +0.256 C ATOM 45 N LIG 1 -7.887 0.631 -0.490 0.00 0.00 -0.222 N ATOM 46 C LIG 1 -8.772 0.971 -1.470 0.00 0.00 +0.255 C ATOM 47 O LIG 1 -9.929 1.328 -1.362 0.00 0.00 -0.270 OA ATOM 48 O LIG 1 -5.718 -0.179 -0.401 0.00 0.00 -0.269 OA ATOM 49 C LIG 1 -8.081 0.795 -2.743 0.00 0.00 +0.051 A ATOM 50 C LIG 1 -8.557 1.026 -4.020 0.00 0.00 +0.014 A ATOM 51 C LIG 1 -7.689 0.762 -5.074 0.00 0.00 +0.003 A ATOM 52 C LIG 1 -6.390 0.279 -4.821 0.00 0.00 +0.024 A BRANCH 45 53 ATOM 53 C LIG 1 -8.193 0.578 0.933 0.00 0.00 +0.171 C ATOM 54 C LIG 1 -9.185 -0.560 1.186 0.00 0.00 +0.240 C ATOM 55 O LIG 1 -9.087 -1.667 0.659 0.00 0.00 -0.273 OA ATOM 56 N LIG 1 -10.211 -0.293 2.058 0.00 0.00 -0.255 N ATOM 57 H LIG 1 -10.827 -1.075 2.246 0.00 0.00 +0.158 HD ATOM 58 C LIG 1 -10.820 0.924 2.210 0.00 0.00 +0.219 C ATOM 59 O LIG 1 -11.937 1.005 2.716 0.00 0.00 -0.275 OA ATOM 60 C LIG 1 -10.101 2.127 1.654 0.00 0.00 +0.098 C ATOM 61 C LIG 1 -8.599 1.913 1.560 0.00 0.00 +0.041 C ENDBRANCH 45 53 ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 3 35 TORSDOF 10