REMARK Name = BDB036599 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.871 4.194 -0.806 0.00 0.00 -0.196 N ATOM 2 H LIG 1 1.044 4.316 -1.798 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 8 ATOM 3 C LIG 1 4.301 1.322 -1.908 0.00 0.00 +0.142 A ATOM 4 C LIG 1 4.522 0.382 -0.862 0.00 0.00 +0.078 A ATOM 5 C LIG 1 3.733 0.429 0.298 0.00 0.00 +0.076 A ATOM 6 C LIG 1 2.759 1.422 0.355 0.00 0.00 +0.171 A ATOM 7 C LIG 1 2.516 2.345 -0.644 0.00 0.00 +0.068 A ATOM 8 C LIG 1 1.454 3.134 -0.128 0.00 0.00 +0.188 A ATOM 9 N LIG 1 1.086 2.718 1.087 0.00 0.00 -0.061 NA ATOM 10 O LIG 1 1.907 1.646 1.389 0.00 0.00 -0.353 OA ATOM 11 C LIG 1 3.300 2.303 -1.812 0.00 0.00 +0.062 A BRANCH 3 13 ATOM 12 C LIG 1 5.003 2.114 -4.057 0.00 0.00 +0.277 C ATOM 13 O LIG 1 5.152 1.191 -2.985 0.00 0.00 -0.493 OA ENDBRANCH 3 13 BRANCH 4 14 ATOM 14 N LIG 1 5.527 -0.603 -1.066 0.00 0.00 -0.297 N ATOM 15 H LIG 1 6.206 -0.267 -1.754 0.00 0.00 +0.154 HD BRANCH 14 16 ATOM 16 C LIG 1 5.786 -1.747 -0.394 0.00 0.00 +0.119 A ATOM 17 N LIG 1 4.830 -2.513 0.222 0.00 0.00 -0.264 N ATOM 18 H LIG 1 3.832 -2.353 0.245 0.00 0.00 +0.190 HD ATOM 19 N LIG 1 5.315 -3.622 0.810 0.00 0.00 -0.177 NA ATOM 20 C LIG 1 6.613 -3.581 0.505 0.00 0.00 +0.068 A ATOM 21 C LIG 1 6.961 -2.450 -0.254 0.00 0.00 +0.068 A BRANCH 20 22 ATOM 22 C LIG 1 7.622 -4.666 0.963 0.00 0.00 +0.040 C ATOM 23 C LIG 1 7.309 -6.118 0.704 0.00 0.00 +0.010 C ATOM 24 C LIG 1 8.400 -5.439 -0.071 0.00 0.00 +0.010 C ENDBRANCH 20 22 ENDBRANCH 14 16 ENDBRANCH 4 14 ENDBRANCH 1 8 BRANCH 1 25 ATOM 25 S LIG 1 -0.474 5.034 -0.270 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -0.886 5.859 -1.391 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -0.112 5.649 0.990 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -1.721 3.800 -0.054 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -1.968 2.891 -1.092 0.00 0.00 +0.151 A ATOM 30 C LIG 1 -2.914 1.871 -0.930 0.00 0.00 +0.051 A ATOM 31 C LIG 1 -3.670 1.774 0.245 0.00 0.00 -0.036 A ATOM 32 C LIG 1 -3.455 2.723 1.254 0.00 0.00 +0.051 A ATOM 33 C LIG 1 -2.476 3.718 1.116 0.00 0.00 +0.151 A BRANCH 31 34 ATOM 34 C LIG 1 -4.726 0.699 0.429 0.00 0.00 +0.033 C ATOM 35 C LIG 1 -4.138 -0.740 0.390 0.00 0.00 +0.093 C ATOM 36 N LIG 1 -5.127 -1.768 0.024 0.00 0.00 -0.297 NA ATOM 37 C LIG 1 -6.477 -1.425 0.464 0.00 0.00 +0.085 C ATOM 38 C LIG 1 -6.975 -0.189 -0.297 0.00 0.00 +0.016 C ATOM 39 C LIG 1 -5.874 0.841 -0.578 0.00 0.00 +0.010 C BRANCH 36 40 ATOM 40 C LIG 1 -4.751 -3.168 0.304 0.00 0.00 +0.084 C ATOM 41 C LIG 1 -3.414 -3.603 -0.307 0.00 0.00 +0.178 C ATOM 42 O LIG 1 -2.410 -3.491 0.710 0.00 0.00 -0.378 OA ATOM 43 C LIG 1 -3.055 -3.492 1.988 0.00 0.00 +0.161 C ATOM 44 C LIG 1 -4.554 -3.547 1.764 0.00 0.00 +0.049 C ENDBRANCH 36 40 ENDBRANCH 31 34 BRANCH 29 45 ATOM 45 O LIG 1 -1.251 2.950 -2.261 0.00 0.00 -0.493 OA ATOM 46 C LIG 1 -2.090 3.327 -3.358 0.00 0.00 +0.277 C ENDBRANCH 29 45 BRANCH 33 47 ATOM 47 O LIG 1 -2.380 4.658 2.104 0.00 0.00 -0.493 OA ATOM 48 C LIG 1 -1.718 4.133 3.256 0.00 0.00 +0.277 C ENDBRANCH 33 47 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 11