REMARK Name = BDB036705 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.989 0.129 2.637 0.00 0.00 +0.142 A ATOM 2 C LIG 1 -3.417 0.840 1.481 0.00 0.00 +0.078 A ATOM 3 C LIG 1 -2.850 0.548 0.233 0.00 0.00 +0.076 A ATOM 4 C LIG 1 -1.884 -0.454 0.199 0.00 0.00 +0.171 A ATOM 5 C LIG 1 -1.452 -1.167 1.299 0.00 0.00 +0.068 A ATOM 6 C LIG 1 -0.476 -2.053 0.768 0.00 0.00 +0.188 A ATOM 7 N LIG 1 -0.334 -1.886 -0.549 0.00 0.00 -0.061 NA ATOM 8 O LIG 1 -1.216 -0.881 -0.904 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 -2.009 -0.875 2.558 0.00 0.00 +0.062 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -3.334 -0.250 4.974 0.00 0.00 +0.277 C ATOM 11 O LIG 1 -3.602 0.522 3.809 0.00 0.00 -0.493 OA ENDBRANCH 1 11 BRANCH 2 12 ATOM 12 N LIG 1 -4.429 1.824 1.649 0.00 0.00 -0.297 N ATOM 13 H LIG 1 -4.552 2.019 2.645 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 -5.302 2.321 0.741 0.00 0.00 +0.119 A ATOM 15 N LIG 1 -6.081 3.404 1.067 0.00 0.00 -0.264 N ATOM 16 H LIG 1 -6.078 3.927 1.933 0.00 0.00 +0.190 HD ATOM 17 N LIG 1 -6.913 3.800 0.089 0.00 0.00 -0.177 NA ATOM 18 C LIG 1 -6.674 2.920 -0.883 0.00 0.00 +0.068 A ATOM 19 C LIG 1 -5.683 1.981 -0.538 0.00 0.00 +0.068 A BRANCH 18 20 ATOM 20 C LIG 1 -7.409 2.947 -2.248 0.00 0.00 +0.040 C ATOM 21 C LIG 1 -8.252 1.766 -2.656 0.00 0.00 +0.010 C ATOM 22 C LIG 1 -8.912 3.057 -2.270 0.00 0.00 +0.010 C ENDBRANCH 18 20 ENDBRANCH 12 14 ENDBRANCH 2 12 BRANCH 6 23 ATOM 23 N LIG 1 0.248 -2.961 1.529 0.00 0.00 -0.196 N ATOM 24 H LIG 1 0.234 -2.892 2.541 0.00 0.00 +0.175 HD BRANCH 23 25 ATOM 25 S LIG 1 1.578 -3.808 0.960 0.00 0.00 +0.081 S ATOM 26 O LIG 1 1.108 -4.665 -0.109 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 2.202 -4.385 2.137 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 2.678 -2.562 0.355 0.00 0.00 +0.191 A ATOM 29 C LIG 1 2.973 -1.459 1.167 0.00 0.00 +0.151 A ATOM 30 C LIG 1 3.787 -0.424 0.690 0.00 0.00 +0.051 A ATOM 31 C LIG 1 4.371 -0.500 -0.581 0.00 0.00 -0.037 A ATOM 32 C LIG 1 4.120 -1.638 -1.361 0.00 0.00 +0.051 A ATOM 33 C LIG 1 3.265 -2.653 -0.907 0.00 0.00 +0.151 A BRANCH 31 34 ATOM 34 C LIG 1 5.272 0.619 -1.068 0.00 0.00 +0.024 C ATOM 35 C LIG 1 4.844 1.189 -2.424 0.00 0.00 +0.036 C ATOM 36 C LIG 1 5.734 2.370 -2.813 0.00 0.00 +0.160 C ATOM 37 O LIG 1 7.032 2.321 -2.216 0.00 0.00 -0.380 OA ATOM 38 C LIG 1 7.546 0.997 -2.131 0.00 0.00 +0.160 C ATOM 39 C LIG 1 6.749 0.188 -1.112 0.00 0.00 +0.036 C ENDBRANCH 31 34 BRANCH 29 40 ATOM 40 O LIG 1 2.427 -1.341 2.422 0.00 0.00 -0.493 OA ATOM 41 C LIG 1 3.433 -1.495 3.429 0.00 0.00 +0.277 C ENDBRANCH 29 40 BRANCH 33 42 ATOM 42 O LIG 1 3.135 -3.771 -1.684 0.00 0.00 -0.493 OA ATOM 43 C LIG 1 2.296 -3.522 -2.814 0.00 0.00 +0.277 C ENDBRANCH 33 42 ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 6 23 TORSDOF 10