REMARK Name = BDB039909 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.631 -0.008 0.543 0.00 0.00 +0.298 C ATOM 2 N LIG 1 -1.550 -0.447 1.504 0.00 0.00 -0.179 N ATOM 3 H LIG 1 -1.295 -1.060 2.267 0.00 0.00 +0.177 HD ATOM 4 O LIG 1 -0.974 0.642 -0.434 0.00 0.00 -0.265 OA ENDROOT BRANCH 1 10 ATOM 5 C LIG 1 5.189 -1.323 0.144 0.00 0.00 +0.033 A ATOM 6 C LIG 1 4.035 -0.790 -0.462 0.00 0.00 +0.070 A ATOM 7 C LIG 1 2.837 -0.775 0.258 0.00 0.00 +0.138 A ATOM 8 C LIG 1 2.695 -1.265 1.543 0.00 0.00 +0.021 A ATOM 9 C LIG 1 1.336 -1.054 1.893 0.00 0.00 +0.063 A ATOM 10 C LIG 1 0.722 -0.456 0.802 0.00 0.00 +0.192 A ATOM 11 C LIG 1 3.821 -1.814 2.165 0.00 0.00 +0.013 A ATOM 12 O LIG 1 1.651 -0.287 -0.193 0.00 0.00 -0.450 OA ATOM 13 C LIG 1 5.037 -1.835 1.453 0.00 0.00 +0.024 A BRANCH 5 14 ATOM 14 N LIG 1 6.415 -1.382 -0.528 0.00 0.00 -0.331 N ATOM 15 C LIG 1 7.612 -1.834 0.182 0.00 0.00 +0.129 C BRANCH 14 16 ATOM 16 C LIG 1 6.662 -0.588 -1.754 0.00 0.00 +0.133 C BRANCH 16 17 ATOM 17 C LIG 1 6.953 0.894 -1.459 0.00 0.00 +0.178 C BRANCH 17 19 ATOM 18 C LIG 1 5.961 2.995 -1.042 0.00 0.00 +0.194 C ATOM 19 O LIG 1 5.742 1.655 -1.457 0.00 0.00 -0.381 OA ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 5 14 ENDBRANCH 1 10 BRANCH 2 20 ATOM 20 S LIG 1 -3.102 0.131 1.636 0.00 0.00 +0.075 S ATOM 21 O LIG 1 -3.012 1.572 1.617 0.00 0.00 -0.150 OA ATOM 22 O LIG 1 -3.648 -0.579 2.777 0.00 0.00 -0.150 OA BRANCH 20 23 ATOM 23 C LIG 1 -3.975 -0.464 0.205 0.00 0.00 +0.116 A ATOM 24 C LIG 1 -5.163 0.164 -0.216 0.00 0.00 +0.009 A ATOM 25 C LIG 1 -5.794 -0.329 -1.377 0.00 0.00 +0.013 A ATOM 26 C LIG 1 -5.288 -1.428 -2.085 0.00 0.00 -0.050 A ATOM 27 C LIG 1 -5.974 -1.906 -3.331 0.00 0.00 +0.044 C ATOM 28 C LIG 1 -4.117 -2.041 -1.638 0.00 0.00 +0.005 A ATOM 29 C LIG 1 -3.468 -1.571 -0.496 0.00 0.00 +0.030 A BRANCH 24 30 ATOM 30 C LIG 1 -5.810 1.270 0.502 0.00 0.00 -0.016 A ATOM 31 C LIG 1 -5.741 2.583 0.012 0.00 0.00 +0.008 A ATOM 32 C LIG 1 -6.373 3.631 0.685 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -7.087 3.378 1.855 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -7.168 2.080 2.353 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -6.535 1.032 1.681 0.00 0.00 +0.008 A ENDBRANCH 24 30 ENDBRANCH 20 23 ENDBRANCH 2 20 TORSDOF 8