REMARK Name = BDB045256 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.998 0.302 0.776 0.00 0.00 +0.247 C ATOM 2 N LIG 1 -0.729 0.359 0.182 0.00 0.00 -0.295 N ATOM 3 O LIG 1 -2.229 0.647 1.932 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 8 ATOM 4 C LIG 1 -5.238 0.208 -1.118 0.00 0.00 +0.163 A ATOM 5 C LIG 1 -5.320 -1.162 -1.456 0.00 0.00 +0.162 A ATOM 6 C LIG 1 -4.315 -2.043 -1.038 0.00 0.00 +0.050 A ATOM 7 C LIG 1 -3.226 -1.570 -0.303 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -3.138 -0.209 -0.006 0.00 0.00 +0.041 A ATOM 9 C LIG 1 -4.143 0.681 -0.393 0.00 0.00 +0.062 A BRANCH 5 10 ATOM 10 O LIG 1 -6.423 -1.533 -2.185 0.00 0.00 -0.491 OA ATOM 11 C LIG 1 -6.602 -2.917 -2.450 0.00 0.00 +0.277 C ENDBRANCH 5 10 BRANCH 4 12 ATOM 12 O LIG 1 -6.261 1.004 -1.570 0.00 0.00 -0.488 OA BRANCH 12 13 ATOM 13 C LIG 1 -6.573 2.194 -0.845 0.00 0.00 +0.231 C BRANCH 13 14 ATOM 14 C LIG 1 -7.248 1.913 0.496 0.00 0.00 +0.069 C BRANCH 14 15 ATOM 15 C LIG 1 -8.501 1.052 0.344 0.00 0.00 +0.163 C BRANCH 15 17 ATOM 16 C LIG 1 -10.008 1.902 1.979 0.00 0.00 +0.193 C ATOM 17 O LIG 1 -9.133 0.844 1.611 0.00 0.00 -0.383 OA ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 4 12 ENDBRANCH 1 8 BRANCH 2 18 ATOM 18 C LIG 1 -0.511 0.234 -1.280 0.00 0.00 +0.070 C ATOM 19 C LIG 1 0.798 -0.470 -1.642 0.00 0.00 +0.028 C ATOM 20 C LIG 1 -0.606 1.601 -1.963 0.00 0.00 +0.028 C ENDBRANCH 2 18 BRANCH 2 21 ATOM 21 C LIG 1 0.357 0.905 1.013 0.00 0.00 +0.115 C BRANCH 21 22 ATOM 22 C LIG 1 1.117 -0.178 1.782 0.00 0.00 +0.042 C ATOM 23 C LIG 1 2.404 0.360 2.417 0.00 0.00 +0.096 C ATOM 24 C LIG 1 2.548 -0.435 3.729 0.00 0.00 +0.103 C ATOM 25 N LIG 1 1.428 -1.391 3.767 0.00 0.00 -0.314 NA ATOM 26 H LIG 1 1.712 -2.247 3.288 0.00 0.00 +0.122 HD ATOM 27 C LIG 1 0.366 -0.744 2.980 0.00 0.00 +0.088 C BRANCH 23 28 ATOM 28 N LIG 1 3.542 0.196 1.531 0.00 0.00 -0.277 N ATOM 29 H LIG 1 3.636 -0.639 0.969 0.00 0.00 +0.152 HD ATOM 30 C LIG 1 4.709 0.866 1.737 0.00 0.00 +0.401 C ATOM 31 O LIG 1 4.878 1.763 2.547 0.00 0.00 -0.226 OA BRANCH 30 32 ATOM 32 O LIG 1 5.654 0.360 0.910 0.00 0.00 -0.450 OA BRANCH 32 33 ATOM 33 C LIG 1 6.941 0.978 1.033 0.00 0.00 +0.237 C BRANCH 33 34 ATOM 34 C LIG 1 7.920 0.349 0.027 0.00 0.00 +0.027 C ATOM 35 C LIG 1 7.451 0.538 -1.432 0.00 0.00 +0.007 C ATOM 36 C LIG 1 6.820 -0.719 -2.020 0.00 0.00 +0.000 C ATOM 37 C LIG 1 7.783 -1.906 -2.001 0.00 0.00 +0.000 C ATOM 38 C LIG 1 8.760 -1.882 -0.825 0.00 0.00 +0.000 C ATOM 39 C LIG 1 8.188 -1.129 0.369 0.00 0.00 +0.007 C ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 23 28 ENDBRANCH 21 22 ENDBRANCH 2 21 TORSDOF 14