REMARK Name = BDB036518 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.861 -0.965 -0.513 0.00 0.00 +0.188 A ATOM 2 C LIG 1 -0.630 -1.254 0.140 0.00 0.00 +0.068 A ATOM 3 C LIG 1 0.272 -0.396 -0.459 0.00 0.00 +0.171 A ATOM 4 C LIG 1 1.625 -0.325 -0.143 0.00 0.00 +0.076 A ATOM 5 C LIG 1 2.094 -1.195 0.852 0.00 0.00 +0.078 A ATOM 6 C LIG 1 1.191 -2.091 1.489 0.00 0.00 +0.142 A ATOM 7 O LIG 1 -0.373 0.353 -1.392 0.00 0.00 -0.353 OA ATOM 8 C LIG 1 -0.172 -2.126 1.145 0.00 0.00 +0.062 A ATOM 9 N LIG 1 -1.710 0.002 -1.419 0.00 0.00 -0.061 NA ENDROOT BRANCH 1 10 ATOM 10 N LIG 1 -3.058 -1.603 -0.221 0.00 0.00 -0.196 N ATOM 11 H LIG 1 -3.056 -2.389 0.419 0.00 0.00 +0.175 HD BRANCH 10 12 ATOM 12 S LIG 1 -4.442 -1.538 -1.149 0.00 0.00 +0.077 S ATOM 13 O LIG 1 -4.134 -1.450 -2.558 0.00 0.00 -0.150 OA ATOM 14 O LIG 1 -5.228 -2.664 -0.672 0.00 0.00 -0.150 OA BRANCH 12 16 ATOM 15 C LIG 1 -5.131 1.161 -1.209 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -5.268 -0.075 -0.577 0.00 0.00 +0.150 A ATOM 17 C LIG 1 -6.147 -0.204 0.511 0.00 0.00 +0.033 A ATOM 18 C LIG 1 -6.854 0.904 0.983 0.00 0.00 +0.005 A ATOM 19 C LIG 1 -6.701 2.153 0.370 0.00 0.00 -0.047 A ATOM 20 C LIG 1 -7.419 3.357 0.904 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -5.822 2.275 -0.714 0.00 0.00 +0.051 A BRANCH 15 22 ATOM 22 O LIG 1 -4.263 1.353 -2.244 0.00 0.00 -0.490 OA BRANCH 22 24 ATOM 23 C LIG 1 -3.918 1.489 -4.609 0.00 0.00 +0.048 C ATOM 24 C LIG 1 -4.950 1.509 -3.491 0.00 0.00 +0.226 C ENDBRANCH 22 24 ENDBRANCH 15 22 ENDBRANCH 12 16 ENDBRANCH 10 12 ENDBRANCH 1 10 BRANCH 6 25 ATOM 25 O LIG 1 1.769 -2.900 2.448 0.00 0.00 -0.493 OA ATOM 26 C LIG 1 0.931 -3.848 3.095 0.00 0.00 +0.277 C ENDBRANCH 6 25 BRANCH 5 27 ATOM 27 N LIG 1 3.454 -1.229 1.261 0.00 0.00 -0.295 N ATOM 28 H LIG 1 3.572 -1.944 1.976 0.00 0.00 +0.154 HD BRANCH 27 29 ATOM 29 C LIG 1 4.541 -0.530 0.871 0.00 0.00 +0.145 A ATOM 30 N LIG 1 4.610 0.463 -0.017 0.00 0.00 -0.158 NA ATOM 31 N LIG 1 5.902 0.809 -0.045 0.00 0.00 -0.280 N ATOM 32 H LIG 1 6.182 1.558 -0.669 0.00 0.00 +0.189 HD ATOM 33 C LIG 1 6.690 0.074 0.799 0.00 0.00 +0.040 A ATOM 34 C LIG 1 5.823 -0.804 1.412 0.00 0.00 +0.068 A BRANCH 33 35 ATOM 35 C LIG 1 8.168 0.269 0.936 0.00 0.00 +0.031 C ATOM 36 C LIG 1 8.515 1.711 1.311 0.00 0.00 +0.014 C ATOM 37 C LIG 1 8.898 -0.153 -0.340 0.00 0.00 +0.014 C ENDBRANCH 33 35 ENDBRANCH 27 29 ENDBRANCH 5 27 TORSDOF 9