REMARK Name = BDB039234 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.948 0.578 0.598 0.00 0.00 +0.403 C ATOM 2 N LIG 1 5.861 -0.273 0.508 0.00 0.00 -0.263 N ATOM 3 C LIG 1 4.552 0.338 0.307 0.00 0.00 +0.148 C ATOM 4 C LIG 1 3.384 -0.599 0.484 0.00 0.00 +0.001 A ATOM 5 C LIG 1 3.565 -1.973 0.762 0.00 0.00 -0.039 A ATOM 6 C LIG 1 2.461 -2.814 0.947 0.00 0.00 +0.006 A ATOM 7 C LIG 1 1.152 -2.336 0.830 0.00 0.00 +0.028 A ATOM 8 C LIG 1 0.976 -0.981 0.525 0.00 0.00 +0.069 A ATOM 9 N LIG 1 -0.139 -0.176 0.324 0.00 0.00 -0.324 N ATOM 10 C LIG 1 0.317 1.118 0.105 0.00 0.00 +0.114 A ATOM 11 N LIG 1 1.636 1.144 0.097 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 4.960 -2.523 0.924 0.00 0.00 +0.054 C ATOM 13 C LIG 1 2.060 -0.126 0.363 0.00 0.00 +0.094 A ATOM 14 C LIG 1 5.989 -1.685 0.171 0.00 0.00 +0.116 C ATOM 15 O LIG 1 6.861 1.799 0.668 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -0.486 2.376 -0.111 0.00 0.00 +0.055 C ATOM 17 C LIG 1 -1.386 2.748 1.074 0.00 0.00 +0.012 C ATOM 18 C LIG 1 -2.140 4.052 0.814 0.00 0.00 +0.015 C ATOM 19 C LIG 1 -2.924 3.996 -0.502 0.00 0.00 +0.098 C ATOM 20 C LIG 1 -1.993 3.683 -1.677 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -1.213 2.388 -1.459 0.00 0.00 +0.012 C BRANCH 19 22 ATOM 22 C LIG 1 -3.655 5.298 -0.748 0.00 0.00 +0.308 C ATOM 23 O LIG 1 -3.513 6.350 -0.149 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 -4.556 5.198 -1.745 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 -4.950 6.095 -1.797 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 10 16 BRANCH 1 27 ATOM 26 C LIG 1 9.281 0.759 0.704 0.00 0.00 +0.282 C ATOM 27 O LIG 1 8.136 -0.088 0.603 0.00 0.00 -0.454 OA ENDBRANCH 1 27 BRANCH 9 28 ATOM 28 C LIG 1 -1.535 -0.636 0.379 0.00 0.00 +0.090 C ATOM 29 C LIG 1 -1.912 -1.060 1.804 0.00 0.00 +0.031 C BRANCH 28 30 ATOM 30 C LIG 1 -1.853 -1.681 -0.721 0.00 0.00 +0.060 C BRANCH 30 31 ATOM 31 C LIG 1 -3.276 -2.230 -0.712 0.00 0.00 -0.040 A ATOM 32 C LIG 1 -3.540 -3.529 -0.197 0.00 0.00 -0.047 A ATOM 33 C LIG 1 -2.452 -4.449 0.293 0.00 0.00 +0.044 C ATOM 34 C LIG 1 -4.861 -4.006 -0.147 0.00 0.00 +0.003 A ATOM 35 C LIG 1 -5.919 -3.230 -0.601 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -5.670 -1.970 -1.128 0.00 0.00 +0.003 A ATOM 37 C LIG 1 -4.361 -1.462 -1.207 0.00 0.00 -0.047 A ATOM 38 C LIG 1 -4.195 -0.092 -1.807 0.00 0.00 +0.044 C ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 9 28 TORSDOF 7