REMARK Name = BDB052010 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.518 0.152 -0.980 0.00 0.00 +0.047 A ATOM 2 C LIG 1 -1.215 1.451 -0.588 0.00 0.00 +0.086 A ATOM 3 N LIG 1 0.139 1.766 -0.582 0.00 0.00 -0.240 NA ATOM 4 C LIG 1 0.849 0.732 -0.979 0.00 0.00 +0.117 A ATOM 5 S LIG 1 -0.058 -0.665 -1.394 0.00 0.00 -0.068 S ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 -5.247 -1.955 -1.148 0.00 0.00 -0.047 A ATOM 7 C LIG 1 -4.452 -1.833 -2.293 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -3.234 -1.149 -2.241 0.00 0.00 +0.009 A ATOM 9 C LIG 1 -2.786 -0.579 -1.042 0.00 0.00 -0.009 A ATOM 10 C LIG 1 -3.581 -0.709 0.105 0.00 0.00 +0.009 A ATOM 11 C LIG 1 -4.799 -1.392 0.053 0.00 0.00 +0.004 A BRANCH 6 12 ATOM 12 C LIG 1 -6.553 -2.708 -1.199 0.00 0.00 +0.035 C BRANCH 12 14 ATOM 13 C LIG 1 -7.681 -4.947 -0.945 0.00 0.00 +0.004 C ATOM 14 C LIG 1 -6.361 -4.193 -0.891 0.00 0.00 +0.001 C ENDBRANCH 12 14 ENDBRANCH 6 12 ENDBRANCH 1 9 BRANCH 2 15 ATOM 15 C LIG 1 -2.185 2.460 -0.174 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -3.380 2.672 -0.868 0.00 0.00 +0.013 A ATOM 17 C LIG 1 -4.281 3.652 -0.440 0.00 0.00 +0.046 A ATOM 18 C LIG 1 -4.000 4.443 0.677 0.00 0.00 +0.120 A ATOM 19 C LIG 1 -2.802 4.248 1.363 0.00 0.00 +0.046 A ATOM 20 C LIG 1 -1.900 3.266 0.936 0.00 0.00 +0.013 A BRANCH 18 21 ATOM 21 O LIG 1 -4.965 5.361 0.986 0.00 0.00 -0.495 OA ATOM 22 C LIG 1 -4.721 6.195 2.111 0.00 0.00 +0.277 C ENDBRANCH 18 21 ENDBRANCH 2 15 BRANCH 4 23 ATOM 23 C LIG 1 2.344 0.731 -1.109 0.00 0.00 +0.291 C BRANCH 23 24 ATOM 24 O LIG 1 2.861 -0.119 -0.085 0.00 0.00 -0.485 OA BRANCH 24 25 ATOM 25 C LIG 1 4.218 -0.268 -0.026 0.00 0.00 +0.122 A ATOM 26 C LIG 1 4.664 -1.146 0.964 0.00 0.00 +0.052 A ATOM 27 C LIG 1 6.033 -1.401 1.147 0.00 0.00 -0.005 A ATOM 28 C LIG 1 6.477 -2.352 2.223 0.00 0.00 +0.047 C ATOM 29 C LIG 1 6.970 -0.753 0.325 0.00 0.00 +0.124 A ATOM 30 C LIG 1 6.521 0.123 -0.667 0.00 0.00 +0.049 A ATOM 31 C LIG 1 5.152 0.365 -0.841 0.00 0.00 +0.049 A BRANCH 29 32 ATOM 32 O LIG 1 8.283 -1.057 0.569 0.00 0.00 -0.481 OA BRANCH 32 33 ATOM 33 C LIG 1 9.270 -0.306 -0.123 0.00 0.00 +0.349 C BRANCH 33 34 ATOM 34 C LIG 1 10.668 -0.680 0.331 0.00 0.00 +0.343 C ATOM 35 O LIG 1 11.670 -0.660 -0.369 0.00 0.00 -0.247 OA BRANCH 34 36 ATOM 36 O LIG 1 10.765 -0.992 1.639 0.00 0.00 -0.478 OA ATOM 37 H LIG 1 11.712 -1.198 1.773 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 12