REMARK Name = BDB045107 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.460 -0.300 0.205 0.00 0.00 +0.166 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 2.683 -0.193 1.136 0.00 0.00 +0.235 C ATOM 3 N LIG 1 3.083 1.063 1.570 0.00 0.00 -0.298 N ATOM 4 C LIG 1 4.149 1.147 2.576 0.00 0.00 +0.125 C ATOM 5 C LIG 1 3.885 2.232 3.630 0.00 0.00 +0.128 C ATOM 6 N LIG 1 3.662 3.567 3.007 0.00 0.00 -0.178 NA ATOM 7 C LIG 1 3.209 3.559 1.594 0.00 0.00 +0.128 C ATOM 8 C LIG 1 2.365 2.313 1.291 0.00 0.00 +0.125 C ATOM 9 O LIG 1 3.302 -1.213 1.459 0.00 0.00 -0.274 OA BRANCH 6 10 ATOM 10 S LIG 1 4.597 4.867 3.528 0.00 0.00 +0.029 S ATOM 11 O LIG 1 4.699 4.791 4.968 0.00 0.00 -0.158 OA ATOM 12 O LIG 1 4.106 6.056 2.865 0.00 0.00 -0.158 OA ATOM 13 C LIG 1 6.200 4.487 2.847 0.00 0.00 +0.215 C ENDBRANCH 6 10 ENDBRANCH 1 2 BRANCH 1 14 ATOM 14 N LIG 1 0.781 -1.594 0.469 0.00 0.00 -0.178 NA ATOM 15 H LIG 1 1.428 -2.388 0.540 0.00 0.00 +0.149 HD BRANCH 14 16 ATOM 16 S LIG 1 -0.330 -1.625 1.737 0.00 0.00 +0.060 S ATOM 17 O LIG 1 0.098 -0.605 2.668 0.00 0.00 -0.153 OA ATOM 18 O LIG 1 -0.477 -3.001 2.154 0.00 0.00 -0.153 OA BRANCH 16 31 ATOM 19 C LIG 1 -4.133 -2.515 -1.908 0.00 0.00 +0.048 C ATOM 20 C LIG 1 -3.523 -1.609 -0.859 0.00 0.00 -0.004 A ATOM 21 C LIG 1 -4.109 -0.353 -0.608 0.00 0.00 +0.128 A ATOM 22 O LIG 1 -5.181 -0.030 -1.403 0.00 0.00 -0.486 OA ATOM 23 C LIG 1 -6.004 1.078 -1.020 0.00 0.00 +0.105 C ATOM 24 C LIG 1 -5.141 2.252 -0.564 0.00 0.00 +0.052 C ATOM 25 C LIG 1 -4.261 1.844 0.605 0.00 0.00 +0.043 C ATOM 26 C LIG 1 -6.772 1.489 -2.285 0.00 0.00 +0.055 C ATOM 27 C LIG 1 -7.020 0.621 0.037 0.00 0.00 +0.055 C ATOM 28 C LIG 1 -3.604 0.501 0.385 0.00 0.00 -0.001 A ATOM 29 C LIG 1 -2.512 0.081 1.189 0.00 0.00 -0.017 A ATOM 30 C LIG 1 -2.089 0.941 2.357 0.00 0.00 +0.046 C ATOM 31 C LIG 1 -1.853 -1.142 0.874 0.00 0.00 +0.112 A ATOM 32 C LIG 1 -2.357 -1.999 -0.149 0.00 0.00 -0.017 A ATOM 33 C LIG 1 -1.753 -3.357 -0.443 0.00 0.00 +0.046 C ENDBRANCH 16 31 ENDBRANCH 14 16 ENDBRANCH 1 14 BRANCH 1 34 ATOM 34 C LIG 1 1.862 -0.177 -1.274 0.00 0.00 +0.065 C BRANCH 34 35 ATOM 35 C LIG 1 2.565 -1.374 -1.877 0.00 0.00 -0.045 A ATOM 36 C LIG 1 1.828 -2.349 -2.569 0.00 0.00 +0.015 A ATOM 37 C LIG 1 2.470 -3.463 -3.122 0.00 0.00 +0.014 A ATOM 38 C LIG 1 3.854 -3.607 -2.994 0.00 0.00 +0.011 A ATOM 39 C LIG 1 4.591 -2.645 -2.305 0.00 0.00 +0.001 A ATOM 40 C LIG 1 3.951 -1.535 -1.750 0.00 0.00 +0.004 A BRANCH 37 41 ATOM 41 C LIG 1 1.690 -4.490 -3.861 0.00 0.00 +0.116 C ATOM 42 N LIG 1 0.489 -4.835 -3.521 0.00 0.00 -0.285 NA ATOM 43 H LIG 1 0.200 -4.357 -2.663 0.00 0.00 +0.188 HD BRANCH 41 44 ATOM 44 N LIG 1 2.227 -5.106 -4.951 0.00 0.00 -0.343 N ATOM 45 H LIG 1 2.807 -4.526 -5.545 0.00 0.00 +0.144 HD ATOM 46 H LIG 1 1.512 -5.607 -5.470 0.00 0.00 +0.144 HD ENDBRANCH 41 44 ENDBRANCH 37 41 ENDBRANCH 34 35 ENDBRANCH 1 34 TORSDOF 9