REMARK Name = BDB064684 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.774 2.877 -0.295 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -2.034 2.136 -0.378 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -2.079 0.828 -0.799 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -1.035 0.207 -1.042 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -3.140 2.926 0.151 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -2.534 4.278 0.544 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -1.224 4.334 -0.242 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 0.719 1.289 0.815 0.00 0.00 -0.310 N ATOM 9 H LIG 1 0.438 0.682 0.045 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 0.030 2.472 0.960 0.00 0.00 +0.234 C ATOM 11 O LIG 1 0.042 3.132 1.996 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 1.452 0.696 1.907 0.00 0.00 +0.139 C BRANCH 12 15 ATOM 13 C LIG 1 4.059 2.024 1.243 0.00 0.00 +0.044 C ATOM 14 C LIG 1 3.859 0.542 1.064 0.00 0.00 -0.045 A ATOM 15 C LIG 1 2.637 -0.086 1.389 0.00 0.00 -0.027 A ATOM 16 C LIG 1 2.507 -1.471 1.190 0.00 0.00 +0.006 A ATOM 17 C LIG 1 3.570 -2.228 0.690 0.00 0.00 +0.009 A ATOM 18 C LIG 1 4.787 -1.616 0.378 0.00 0.00 -0.009 A ATOM 19 C LIG 1 4.923 -0.235 0.573 0.00 0.00 +0.012 A BRANCH 18 20 ATOM 20 C LIG 1 5.911 -2.397 -0.131 0.00 0.00 +0.042 A ATOM 21 C LIG 1 7.153 -2.653 0.433 0.00 0.00 +0.053 A ATOM 22 C LIG 1 7.639 -2.201 1.764 0.00 0.00 +0.067 C ATOM 23 N LIG 1 8.008 -3.411 -0.353 0.00 0.00 -0.252 NA ATOM 24 C LIG 1 7.412 -3.719 -1.482 0.00 0.00 +0.156 A ATOM 25 S LIG 1 5.814 -3.140 -1.677 0.00 0.00 -0.075 S ENDBRANCH 18 20 ENDBRANCH 12 15 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 26 ATOM 26 O LIG 1 -3.378 5.369 0.200 0.00 0.00 -0.390 OA ATOM 27 H LIG 1 -3.493 5.386 -0.765 0.00 0.00 +0.210 HD ENDBRANCH 6 26 BRANCH 3 28 ATOM 28 C LIG 1 -3.461 0.137 -0.951 0.00 0.00 +0.164 C BRANCH 28 29 ATOM 29 C LIG 1 -3.942 0.029 -2.433 0.00 0.00 -0.011 C ATOM 30 C LIG 1 -4.159 1.433 -3.031 0.00 0.00 +0.013 C ATOM 31 C LIG 1 -2.953 -0.734 -3.336 0.00 0.00 +0.013 C ATOM 32 C LIG 1 -5.298 -0.712 -2.471 0.00 0.00 +0.013 C ENDBRANCH 28 29 BRANCH 28 33 ATOM 33 N LIG 1 -3.292 -1.177 -0.326 0.00 0.00 -0.302 N ATOM 34 H LIG 1 -2.616 -1.795 -0.758 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 -3.514 -1.333 1.026 0.00 0.00 +0.234 C ATOM 36 O LIG 1 -4.062 -0.496 1.732 0.00 0.00 -0.274 OA BRANCH 35 37 ATOM 37 C LIG 1 -2.991 -2.602 1.610 0.00 0.00 +0.133 C ATOM 38 C LIG 1 -2.077 -2.502 2.826 0.00 0.00 +0.033 C ATOM 39 C LIG 1 -1.498 -2.897 1.502 0.00 0.00 +0.033 C BRANCH 37 40 ATOM 40 C LIG 1 -3.901 -3.717 1.552 0.00 0.00 +0.079 C ATOM 41 N LIG 1 -4.600 -4.641 1.486 0.00 0.00 -0.195 NA ENDBRANCH 37 40 ENDBRANCH 35 37 ENDBRANCH 28 33 ENDBRANCH 3 28 TORSDOF 10