REMARK Name = BDB039003 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.896 2.028 -0.090 0.00 0.00 +0.403 C ATOM 2 N LIG 1 5.188 0.840 -0.036 0.00 0.00 -0.263 N ATOM 3 C LIG 1 3.744 0.932 0.147 0.00 0.00 +0.148 C ATOM 4 C LIG 1 3.066 -0.374 0.475 0.00 0.00 +0.001 A ATOM 5 C LIG 1 3.777 -1.595 0.525 0.00 0.00 -0.039 A ATOM 6 C LIG 1 3.125 -2.793 0.847 0.00 0.00 +0.006 A ATOM 7 C LIG 1 1.751 -2.833 1.102 0.00 0.00 +0.028 A ATOM 8 C LIG 1 1.054 -1.622 1.031 0.00 0.00 +0.069 A ATOM 9 N LIG 1 -0.273 -1.283 1.207 0.00 0.00 -0.323 N ATOM 10 C LIG 1 -0.396 0.081 1.020 0.00 0.00 +0.114 A ATOM 11 N LIG 1 0.773 0.610 0.717 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 5.267 -1.598 0.287 0.00 0.00 +0.054 C ATOM 13 C LIG 1 1.679 -0.418 0.726 0.00 0.00 +0.094 A ATOM 14 C LIG 1 5.705 -0.413 -0.570 0.00 0.00 +0.116 C ATOM 15 O LIG 1 5.411 3.127 0.152 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -1.689 0.852 1.107 0.00 0.00 +0.055 C ATOM 17 C LIG 1 -2.209 1.198 -0.303 0.00 0.00 +0.012 C ATOM 18 C LIG 1 -1.797 2.599 -0.756 0.00 0.00 +0.015 C ATOM 19 C LIG 1 -2.284 3.695 0.208 0.00 0.00 +0.098 C ATOM 20 C LIG 1 -2.510 3.193 1.639 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -1.517 2.095 2.002 0.00 0.00 +0.012 C BRANCH 19 22 ATOM 22 C LIG 1 -3.534 4.383 -0.292 0.00 0.00 +0.308 C ATOM 23 O LIG 1 -3.727 5.588 -0.314 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 -4.504 3.536 -0.685 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 -5.237 4.129 -0.953 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 10 16 BRANCH 1 27 ATOM 26 C LIG 1 7.962 3.051 -0.501 0.00 0.00 +0.282 C ATOM 27 O LIG 1 7.199 1.846 -0.443 0.00 0.00 -0.454 OA ENDBRANCH 1 27 BRANCH 9 28 ATOM 28 C LIG 1 -1.337 -2.213 1.562 0.00 0.00 +0.158 C BRANCH 28 29 ATOM 29 C LIG 1 -2.280 -2.489 0.414 0.00 0.00 -0.024 A ATOM 30 C LIG 1 -3.666 -2.368 0.611 0.00 0.00 +0.051 A ATOM 31 C LIG 1 -4.507 -2.638 -0.449 0.00 0.00 +0.124 A ATOM 32 O LIG 1 -5.873 -2.538 -0.393 0.00 0.00 -0.491 OA ATOM 33 C LIG 1 -6.310 -3.167 -1.621 0.00 0.00 +0.234 C ATOM 34 C LIG 1 -5.160 -3.158 -2.630 0.00 0.00 +0.080 C ATOM 35 C LIG 1 -4.027 -3.021 -1.690 0.00 0.00 -0.002 A ATOM 36 C LIG 1 -2.671 -3.156 -1.913 0.00 0.00 +0.007 A ATOM 37 C LIG 1 -1.797 -2.900 -0.850 0.00 0.00 +0.006 A ENDBRANCH 28 29 ENDBRANCH 9 28 TORSDOF 6