REMARK Name = BDB001593 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.445 -0.541 -0.138 0.00 0.00 +0.035 C ATOM 2 C LIG 1 1.299 0.416 -0.538 0.00 0.00 +0.164 C ATOM 3 C LIG 1 0.017 0.282 0.329 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -0.881 1.125 0.319 0.00 0.00 -0.274 OA ATOM 5 N LIG 1 -0.059 -0.898 1.088 0.00 0.00 -0.285 N ATOM 6 C LIG 1 0.741 -0.891 2.315 0.00 0.00 +0.077 C ATOM 7 C LIG 1 -0.264 -0.538 3.437 0.00 0.00 +0.025 C ATOM 8 C LIG 1 -1.651 -0.581 2.786 0.00 0.00 +0.034 C ATOM 9 C LIG 1 1.960 0.035 2.348 0.00 0.00 +0.023 C ATOM 10 C LIG 1 -1.403 -1.327 1.485 0.00 0.00 +0.162 C ATOM 11 C LIG 1 3.005 -0.262 1.271 0.00 0.00 +0.009 C ENDROOT BRANCH 2 12 ATOM 12 N LIG 1 1.705 1.814 -0.545 0.00 0.00 -0.302 N ATOM 13 H LIG 1 1.584 2.391 0.285 0.00 0.00 +0.150 HD ATOM 14 C LIG 1 2.167 2.477 -1.658 0.00 0.00 +0.230 C ATOM 15 O LIG 1 2.323 1.934 -2.747 0.00 0.00 -0.274 OA BRANCH 14 16 ATOM 16 C LIG 1 2.425 3.982 -1.397 0.00 0.00 +0.137 C BRANCH 16 17 ATOM 17 N LIG 1 2.862 4.168 0.011 0.00 0.00 -0.320 NA ATOM 18 H LIG 1 3.796 3.763 0.107 0.00 0.00 +0.119 HD ATOM 19 H LIG 1 2.978 5.165 0.189 0.00 0.00 +0.119 HD ENDBRANCH 16 17 BRANCH 16 20 ATOM 20 C LIG 1 3.436 4.544 -2.406 0.00 0.00 +0.024 C ATOM 21 C LIG 1 3.643 6.048 -2.291 0.00 0.00 +0.006 C ENDBRANCH 16 20 ENDBRANCH 14 16 ENDBRANCH 2 12 BRANCH 10 22 ATOM 22 C LIG 1 -2.459 -1.285 0.358 0.00 0.00 +0.234 C ATOM 23 N LIG 1 -3.739 -0.975 0.756 0.00 0.00 -0.303 N ATOM 24 H LIG 1 -3.897 -0.570 1.666 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 -2.175 -1.591 -0.800 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 -4.812 -0.795 -0.211 0.00 0.00 +0.134 C BRANCH 26 27 ATOM 27 C LIG 1 -5.695 -2.035 -0.319 0.00 0.00 -0.023 A ATOM 28 C LIG 1 -6.382 -2.286 -1.520 0.00 0.00 +0.006 A ATOM 29 C LIG 1 -7.219 -3.396 -1.649 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -7.387 -4.270 -0.578 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -6.720 -4.036 0.622 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -5.882 -2.926 0.753 0.00 0.00 +0.006 A ENDBRANCH 26 27 BRANCH 26 33 ATOM 33 C LIG 1 -5.547 0.502 0.120 0.00 0.00 -0.023 A ATOM 34 C LIG 1 -4.917 1.725 -0.183 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -5.523 2.942 0.130 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -6.766 2.959 0.757 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -7.400 1.760 1.075 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -6.793 0.540 0.764 0.00 0.00 +0.006 A ENDBRANCH 26 33 ENDBRANCH 23 26 ENDBRANCH 10 22 BRANCH 1 39 ATOM 39 C LIG 1 3.566 -0.543 -1.196 0.00 0.00 +0.109 C BRANCH 39 40 ATOM 40 N LIG 1 4.472 -1.683 -1.029 0.00 0.00 -0.326 N ATOM 41 H LIG 1 4.084 -2.575 -1.295 0.00 0.00 +0.148 HD BRANCH 40 42 ATOM 42 C LIG 1 5.779 -1.672 -0.585 0.00 0.00 +0.130 C ATOM 43 S LIG 1 6.613 -0.315 -0.079 0.00 0.00 -0.019 S BRANCH 42 44 ATOM 44 N LIG 1 6.293 -2.956 -0.592 0.00 0.00 -0.327 N ATOM 45 H LIG 1 5.754 -3.655 -1.080 0.00 0.00 +0.148 HD BRANCH 44 47 ATOM 46 C LIG 1 8.589 -3.283 -1.423 0.00 0.00 +0.024 C ATOM 47 C LIG 1 7.647 -3.361 -0.234 0.00 0.00 +0.100 C ENDBRANCH 44 47 ENDBRANCH 42 44 ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 1 39 TORSDOF 13