REMARK Name = BDB036684 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.080 -2.410 -0.497 0.00 0.00 +0.142 A ATOM 2 C LIG 1 3.483 -1.078 -0.797 0.00 0.00 +0.078 A ATOM 3 C LIG 1 2.791 0.003 -0.233 0.00 0.00 +0.076 A ATOM 4 C LIG 1 1.732 -0.300 0.617 0.00 0.00 +0.171 A ATOM 5 C LIG 1 1.321 -1.580 0.934 0.00 0.00 +0.068 A ATOM 6 C LIG 1 0.223 -1.376 1.812 0.00 0.00 +0.188 A ATOM 7 N LIG 1 -0.008 -0.075 2.008 0.00 0.00 -0.061 NA ATOM 8 O LIG 1 0.938 0.598 1.255 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 2.002 -2.672 0.365 0.00 0.00 +0.062 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 3.564 -4.738 -0.763 0.00 0.00 +0.277 C ATOM 11 O LIG 1 3.821 -3.387 -1.130 0.00 0.00 -0.493 OA ENDBRANCH 1 11 BRANCH 2 12 ATOM 12 N LIG 1 4.597 -0.905 -1.662 0.00 0.00 -0.297 N ATOM 13 H LIG 1 4.818 -1.796 -2.113 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 5.439 0.147 -1.777 0.00 0.00 +0.119 A ATOM 15 N LIG 1 6.347 0.185 -2.807 0.00 0.00 -0.264 N ATOM 16 H LIG 1 6.466 -0.494 -3.548 0.00 0.00 +0.190 HD ATOM 17 N LIG 1 7.134 1.275 -2.812 0.00 0.00 -0.177 NA ATOM 18 C LIG 1 6.731 1.939 -1.730 0.00 0.00 +0.068 A ATOM 19 C LIG 1 5.682 1.292 -1.050 0.00 0.00 +0.068 A BRANCH 18 20 ATOM 20 C LIG 1 7.355 3.288 -1.287 0.00 0.00 +0.040 C ATOM 21 C LIG 1 8.013 3.390 0.065 0.00 0.00 +0.010 C ATOM 22 C LIG 1 8.854 3.401 -1.177 0.00 0.00 +0.010 C ENDBRANCH 18 20 ENDBRANCH 12 14 ENDBRANCH 2 12 BRANCH 6 23 ATOM 23 N LIG 1 -0.525 -2.401 2.376 0.00 0.00 -0.196 N ATOM 24 H LIG 1 -0.430 -3.345 2.017 0.00 0.00 +0.175 HD BRANCH 23 25 ATOM 25 S LIG 1 -1.984 -2.166 3.169 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -1.700 -1.371 4.345 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -2.572 -3.486 3.302 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -2.981 -1.271 2.014 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -3.685 -0.128 2.385 0.00 0.00 +0.152 A ATOM 30 C LIG 1 -4.457 0.568 1.438 0.00 0.00 +0.071 A ATOM 31 C LIG 1 -4.506 0.173 0.099 0.00 0.00 +0.044 A ATOM 32 C LIG 1 -3.810 -0.992 -0.251 0.00 0.00 +0.071 A ATOM 33 C LIG 1 -3.082 -1.727 0.697 0.00 0.00 +0.152 A BRANCH 31 34 ATOM 34 N LIG 1 -5.262 0.900 -0.871 0.00 0.00 -0.268 N ATOM 35 C LIG 1 -5.201 2.352 -1.018 0.00 0.00 +0.079 C ATOM 36 C LIG 1 -5.539 3.237 0.174 0.00 0.00 +0.028 C ATOM 37 C LIG 1 -6.194 2.625 -2.146 0.00 0.00 +0.032 C ATOM 38 C LIG 1 -6.045 1.420 -3.047 0.00 0.00 +0.098 C ATOM 39 C LIG 1 -5.703 0.316 -2.079 0.00 0.00 +0.220 C ATOM 40 O LIG 1 -5.790 -0.870 -2.365 0.00 0.00 -0.275 OA ENDBRANCH 31 34 BRANCH 29 41 ATOM 41 O LIG 1 -3.764 0.277 3.689 0.00 0.00 -0.493 OA ATOM 42 C LIG 1 -3.008 1.470 3.909 0.00 0.00 +0.277 C ENDBRANCH 29 41 BRANCH 33 43 ATOM 43 O LIG 1 -2.417 -2.862 0.302 0.00 0.00 -0.493 OA ATOM 44 C LIG 1 -3.329 -3.869 -0.149 0.00 0.00 +0.277 C ENDBRANCH 33 43 ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 6 23 TORSDOF 10