REMARK Name = BDB052000 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.036 0.730 -0.281 0.00 0.00 +0.089 A ATOM 2 C LIG 1 -2.179 -0.615 -0.596 0.00 0.00 +0.082 A ATOM 3 S LIG 1 -0.672 -1.215 -1.175 0.00 0.00 -0.065 S ATOM 4 C LIG 1 0.059 0.310 -0.878 0.00 0.00 +0.117 A ATOM 5 N LIG 1 -0.752 1.240 -0.419 0.00 0.00 -0.240 NA ENDROOT BRANCH 2 6 ATOM 6 C LIG 1 -3.312 -1.496 -0.498 0.00 0.00 +0.145 A ATOM 7 O LIG 1 -3.494 -2.560 -1.349 0.00 0.00 -0.454 OA ATOM 8 C LIG 1 -4.645 -3.190 -0.998 0.00 0.00 +0.136 A ATOM 9 C LIG 1 -5.227 -2.558 0.089 0.00 0.00 +0.021 A ATOM 10 C LIG 1 -6.431 -3.070 0.602 0.00 0.00 +0.011 A ATOM 11 C LIG 1 -6.995 -4.199 -0.011 0.00 0.00 +0.001 A ATOM 12 C LIG 1 -6.377 -4.808 -1.106 0.00 0.00 +0.004 A ATOM 13 C LIG 1 -5.177 -4.312 -1.628 0.00 0.00 +0.047 A ATOM 14 C LIG 1 -4.363 -1.478 0.409 0.00 0.00 +0.059 A ENDBRANCH 2 6 BRANCH 1 18 ATOM 15 C LIG 1 -5.116 3.348 1.092 0.00 0.00 +0.120 A ATOM 16 C LIG 1 -3.926 3.217 1.807 0.00 0.00 +0.046 A ATOM 17 C LIG 1 -2.921 2.357 1.347 0.00 0.00 +0.013 A ATOM 18 C LIG 1 -3.100 1.613 0.175 0.00 0.00 +0.002 A ATOM 19 C LIG 1 -4.286 1.763 -0.551 0.00 0.00 +0.013 A ATOM 20 C LIG 1 -5.288 2.620 -0.088 0.00 0.00 +0.046 A BRANCH 15 22 ATOM 21 C LIG 1 -6.033 4.939 2.602 0.00 0.00 +0.277 C ATOM 22 O LIG 1 -6.174 4.146 1.429 0.00 0.00 -0.495 OA ENDBRANCH 15 22 ENDBRANCH 1 18 BRANCH 4 23 ATOM 23 C LIG 1 1.515 0.521 -1.171 0.00 0.00 +0.291 C BRANCH 23 24 ATOM 24 O LIG 1 2.254 -0.193 -0.179 0.00 0.00 -0.485 OA BRANCH 24 25 ATOM 25 C LIG 1 3.617 -0.161 -0.278 0.00 0.00 +0.122 A ATOM 26 C LIG 1 4.360 0.553 -1.216 0.00 0.00 +0.052 A ATOM 27 C LIG 1 5.767 0.499 -1.208 0.00 0.00 -0.005 A ATOM 28 C LIG 1 6.550 1.279 -2.230 0.00 0.00 +0.047 C ATOM 29 C LIG 1 6.430 -0.281 -0.243 0.00 0.00 +0.124 A ATOM 30 C LIG 1 5.681 -0.992 0.696 0.00 0.00 +0.049 A ATOM 31 C LIG 1 4.285 -0.929 0.675 0.00 0.00 +0.049 A BRANCH 29 32 ATOM 32 O LIG 1 7.798 -0.272 -0.314 0.00 0.00 -0.481 OA BRANCH 32 33 ATOM 33 C LIG 1 8.511 -1.044 0.643 0.00 0.00 +0.349 C BRANCH 33 34 ATOM 34 C LIG 1 10.005 -0.911 0.409 0.00 0.00 +0.343 C ATOM 35 O LIG 1 10.581 -0.262 -0.447 0.00 0.00 -0.247 OA BRANCH 34 36 ATOM 36 O LIG 1 10.721 -1.632 1.302 0.00 0.00 -0.478 OA ATOM 37 H LIG 1 11.651 -1.460 1.041 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 4 23 TORSDOF 10