REMARK Name = BDB036597 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.387 -1.792 3.014 0.00 0.00 -0.196 N ATOM 2 H LIG 1 0.445 -2.794 2.871 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 1.132 -0.942 2.208 0.00 0.00 +0.188 A ATOM 4 C LIG 1 2.176 -1.371 1.346 0.00 0.00 +0.068 A ATOM 5 C LIG 1 2.608 -0.206 0.744 0.00 0.00 +0.171 A ATOM 6 C LIG 1 3.631 -0.133 -0.197 0.00 0.00 +0.076 A ATOM 7 C LIG 1 4.261 -1.336 -0.545 0.00 0.00 +0.078 A ATOM 8 C LIG 1 3.834 -2.556 0.050 0.00 0.00 +0.142 A ATOM 9 O LIG 1 1.876 0.839 1.211 0.00 0.00 -0.353 OA ATOM 10 C LIG 1 2.794 -2.586 0.995 0.00 0.00 +0.062 A ATOM 11 N LIG 1 0.952 0.379 2.132 0.00 0.00 -0.061 NA BRANCH 8 12 ATOM 12 O LIG 1 4.513 -3.674 -0.390 0.00 0.00 -0.493 OA ATOM 13 C LIG 1 4.228 -4.907 0.261 0.00 0.00 +0.277 C ENDBRANCH 8 12 BRANCH 7 14 ATOM 14 N LIG 1 5.336 -1.394 -1.473 0.00 0.00 -0.297 N ATOM 15 H LIG 1 5.505 -2.368 -1.735 0.00 0.00 +0.154 HD BRANCH 14 16 ATOM 16 C LIG 1 6.202 -0.423 -1.845 0.00 0.00 +0.119 A ATOM 17 N LIG 1 7.056 -0.638 -2.898 0.00 0.00 -0.264 N ATOM 18 H LIG 1 7.116 -1.461 -3.483 0.00 0.00 +0.190 HD ATOM 19 N LIG 1 7.875 0.393 -3.164 0.00 0.00 -0.177 NA ATOM 20 C LIG 1 7.544 1.293 -2.237 0.00 0.00 +0.068 A ATOM 21 C LIG 1 6.515 0.837 -1.388 0.00 0.00 +0.068 A BRANCH 20 22 ATOM 22 C LIG 1 8.261 2.670 -2.150 0.00 0.00 +0.040 C ATOM 23 C LIG 1 8.515 3.316 -0.813 0.00 0.00 +0.010 C ATOM 24 C LIG 1 7.495 3.903 -1.748 0.00 0.00 +0.010 C ENDBRANCH 20 22 ENDBRANCH 14 16 ENDBRANCH 7 14 ENDBRANCH 1 3 BRANCH 1 25 ATOM 25 S LIG 1 -1.030 -1.340 3.789 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -1.633 -2.578 4.249 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -0.685 -0.302 4.738 0.00 0.00 -0.150 OA BRANCH 25 31 ATOM 28 C LIG 1 -3.666 0.241 0.376 0.00 0.00 -0.011 A ATOM 29 C LIG 1 -3.012 -0.994 0.275 0.00 0.00 +0.054 A ATOM 30 C LIG 1 -2.242 -1.484 1.336 0.00 0.00 +0.151 A ATOM 31 C LIG 1 -2.066 -0.717 2.496 0.00 0.00 +0.191 A ATOM 32 C LIG 1 -2.723 0.510 2.610 0.00 0.00 +0.151 A ATOM 33 C LIG 1 -3.531 0.974 1.563 0.00 0.00 +0.054 A BRANCH 28 36 ATOM 34 N LIG 1 -6.909 0.689 -1.667 0.00 0.00 -0.298 NA ATOM 35 C LIG 1 -6.000 0.237 -0.596 0.00 0.00 +0.120 C ATOM 36 C LIG 1 -4.548 0.764 -0.742 0.00 0.00 +0.162 C ATOM 37 O LIG 1 -3.952 0.422 -2.008 0.00 0.00 -0.369 OA ATOM 38 C LIG 1 -4.911 0.225 -3.057 0.00 0.00 +0.176 C ATOM 39 C LIG 1 -6.173 1.083 -2.879 0.00 0.00 +0.112 C BRANCH 34 41 ATOM 40 C LIG 1 -7.393 2.978 -0.670 0.00 0.00 +0.020 C ATOM 41 C LIG 1 -7.916 1.664 -1.245 0.00 0.00 +0.081 C ENDBRANCH 34 41 ENDBRANCH 28 36 BRANCH 30 42 ATOM 42 O LIG 1 -1.619 -2.700 1.199 0.00 0.00 -0.493 OA ATOM 43 C LIG 1 -2.574 -3.765 1.165 0.00 0.00 +0.277 C ENDBRANCH 30 42 BRANCH 32 44 ATOM 44 O LIG 1 -2.709 1.232 3.771 0.00 0.00 -0.493 OA ATOM 45 C LIG 1 -1.909 2.409 3.640 0.00 0.00 +0.277 C ENDBRANCH 32 44 ENDBRANCH 25 31 ENDBRANCH 1 25 TORSDOF 11