REMARK Name = BDB036715 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.850 -3.168 -2.527 0.00 0.00 +0.188 A ATOM 2 C LIG 1 -0.329 -2.442 -2.202 0.00 0.00 +0.068 A ATOM 3 C LIG 1 -0.738 -3.014 -1.011 0.00 0.00 +0.171 A ATOM 4 C LIG 1 -1.831 -2.594 -0.259 0.00 0.00 +0.076 A ATOM 5 C LIG 1 -2.566 -1.509 -0.760 0.00 0.00 +0.078 A ATOM 6 C LIG 1 -2.214 -0.926 -2.002 0.00 0.00 +0.142 A ATOM 7 O LIG 1 0.088 -4.042 -0.691 0.00 0.00 -0.353 OA ATOM 8 C LIG 1 -1.103 -1.389 -2.729 0.00 0.00 +0.062 A ATOM 9 N LIG 1 1.076 -4.151 -1.648 0.00 0.00 -0.061 NA ENDROOT BRANCH 1 10 ATOM 10 N LIG 1 1.766 -3.002 -3.560 0.00 0.00 -0.196 N ATOM 11 H LIG 1 2.575 -3.617 -3.489 0.00 0.00 +0.175 HD BRANCH 10 12 ATOM 12 S LIG 1 2.211 -1.516 -4.200 0.00 0.00 +0.081 S ATOM 13 O LIG 1 3.531 -1.683 -4.774 0.00 0.00 -0.150 OA ATOM 14 O LIG 1 1.114 -1.087 -5.044 0.00 0.00 -0.150 OA BRANCH 12 18 ATOM 15 C LIG 1 2.543 1.236 -0.535 0.00 0.00 -0.010 A ATOM 16 C LIG 1 3.200 -0.005 -0.569 0.00 0.00 +0.054 A ATOM 17 C LIG 1 3.132 -0.840 -1.693 0.00 0.00 +0.151 A ATOM 18 C LIG 1 2.385 -0.422 -2.809 0.00 0.00 +0.191 A ATOM 19 C LIG 1 1.769 0.834 -2.801 0.00 0.00 +0.151 A ATOM 20 C LIG 1 1.824 1.644 -1.662 0.00 0.00 +0.054 A BRANCH 17 21 ATOM 21 O LIG 1 3.767 -2.052 -1.773 0.00 0.00 -0.493 OA ATOM 22 C LIG 1 4.351 -2.573 -0.583 0.00 0.00 +0.277 C ENDBRANCH 17 21 BRANCH 19 23 ATOM 23 O LIG 1 1.033 1.319 -3.848 0.00 0.00 -0.493 OA ATOM 24 C LIG 1 1.867 2.059 -4.744 0.00 0.00 +0.277 C ENDBRANCH 19 23 BRANCH 15 25 ATOM 25 C LIG 1 2.602 2.120 0.702 0.00 0.00 +0.174 C BRANCH 25 26 ATOM 26 O LIG 1 3.963 2.148 1.156 0.00 0.00 -0.373 OA ATOM 27 C LIG 1 4.215 3.115 2.163 0.00 0.00 +0.194 C ENDBRANCH 25 26 BRANCH 25 28 ATOM 28 C LIG 1 1.593 1.664 1.783 0.00 0.00 +0.195 C BRANCH 28 30 ATOM 29 C LIG 1 1.124 0.060 3.454 0.00 0.00 +0.194 C ATOM 30 O LIG 1 1.962 0.404 2.357 0.00 0.00 -0.380 OA ENDBRANCH 28 30 ENDBRANCH 25 28 ENDBRANCH 15 25 ENDBRANCH 12 18 ENDBRANCH 10 12 ENDBRANCH 1 10 BRANCH 6 31 ATOM 31 O LIG 1 -3.036 0.103 -2.409 0.00 0.00 -0.493 OA ATOM 32 C LIG 1 -2.700 0.758 -3.628 0.00 0.00 +0.277 C ENDBRANCH 6 31 BRANCH 5 33 ATOM 33 N LIG 1 -3.641 -0.942 -0.025 0.00 0.00 -0.297 N ATOM 34 H LIG 1 -4.253 -0.407 -0.646 0.00 0.00 +0.154 HD BRANCH 33 35 ATOM 35 C LIG 1 -3.711 -0.703 1.307 0.00 0.00 +0.119 A ATOM 36 N LIG 1 -2.663 -0.859 2.176 0.00 0.00 -0.264 N ATOM 37 H LIG 1 -1.724 -1.166 1.960 0.00 0.00 +0.190 HD ATOM 38 N LIG 1 -2.945 -0.516 3.447 0.00 0.00 -0.177 NA ATOM 39 C LIG 1 -4.216 -0.117 3.372 0.00 0.00 +0.068 A ATOM 40 C LIG 1 -4.742 -0.203 2.069 0.00 0.00 +0.068 A BRANCH 39 41 ATOM 41 C LIG 1 -5.018 0.376 4.604 0.00 0.00 +0.040 C ATOM 42 C LIG 1 -5.556 1.784 4.622 0.00 0.00 +0.010 C ATOM 43 C LIG 1 -4.407 1.412 5.512 0.00 0.00 +0.010 C ENDBRANCH 39 41 ENDBRANCH 33 35 ENDBRANCH 5 33 TORSDOF 13