REMARK Name = BDB019411 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.534 -2.071 1.028 0.00 0.00 +0.248 C ATOM 2 N LIG 1 -2.212 -2.385 0.793 0.00 0.00 -0.283 N ATOM 3 C LIG 1 -1.024 -1.611 1.156 0.00 0.00 +0.165 C ATOM 4 C LIG 1 0.118 -2.615 1.018 0.00 0.00 +0.065 C ATOM 5 C LIG 1 -0.342 -3.505 -0.137 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -1.854 -3.595 0.077 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -4.474 -2.775 0.674 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 12 ATOM 8 C LIG 1 -4.358 1.536 3.167 0.00 0.00 +0.120 A ATOM 9 C LIG 1 -4.587 1.483 1.789 0.00 0.00 +0.049 A ATOM 10 C LIG 1 -4.319 0.311 1.058 0.00 0.00 -0.035 A ATOM 11 C LIG 1 -4.634 0.266 -0.412 0.00 0.00 +0.044 C ATOM 12 C LIG 1 -3.823 -0.810 1.743 0.00 0.00 +0.040 A ATOM 13 C LIG 1 -3.617 -0.771 3.126 0.00 0.00 +0.017 A ATOM 14 C LIG 1 -3.876 0.405 3.830 0.00 0.00 +0.046 A BRANCH 8 16 ATOM 15 C LIG 1 -5.136 3.775 3.370 0.00 0.00 +0.277 C ATOM 16 O LIG 1 -4.569 2.620 3.976 0.00 0.00 -0.495 OA ENDBRANCH 8 16 ENDBRANCH 1 12 BRANCH 3 17 ATOM 17 C LIG 1 -0.776 -0.419 0.209 0.00 0.00 +0.234 C ATOM 18 N LIG 1 0.057 0.545 0.741 0.00 0.00 -0.310 N ATOM 19 H LIG 1 0.528 0.366 1.617 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 -1.227 -0.357 -0.931 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 C LIG 1 0.533 1.657 -0.051 0.00 0.00 +0.139 C BRANCH 21 22 ATOM 22 C LIG 1 1.916 1.372 -0.577 0.00 0.00 -0.030 A ATOM 23 C LIG 1 2.085 0.594 -1.730 0.00 0.00 +0.006 A ATOM 24 C LIG 1 3.365 0.298 -2.206 0.00 0.00 +0.009 A ATOM 25 C LIG 1 4.500 0.768 -1.536 0.00 0.00 -0.010 A ATOM 26 C LIG 1 4.331 1.542 -0.380 0.00 0.00 +0.009 A ATOM 27 C LIG 1 3.051 1.838 0.098 0.00 0.00 +0.006 A BRANCH 25 28 ATOM 28 C LIG 1 5.836 0.463 -2.047 0.00 0.00 +0.042 A ATOM 29 C LIG 1 6.415 0.750 -3.277 0.00 0.00 +0.053 A ATOM 30 C LIG 1 5.796 1.498 -4.404 0.00 0.00 +0.067 C ATOM 31 N LIG 1 7.712 0.283 -3.439 0.00 0.00 -0.252 NA ATOM 32 C LIG 1 8.095 -0.342 -2.349 0.00 0.00 +0.156 A ATOM 33 S LIG 1 6.955 -0.412 -1.077 0.00 0.00 -0.075 S ENDBRANCH 25 28 ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 3 17 BRANCH 5 34 ATOM 34 O LIG 1 0.306 -4.763 -0.062 0.00 0.00 -0.390 OA ATOM 35 H LIG 1 -0.044 -5.315 -0.783 0.00 0.00 +0.210 HD ENDBRANCH 5 34 TORSDOF 7