REMARK Name = BDB043294 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.593 -0.433 -0.968 0.00 0.00 -0.282 N ATOM 2 H LIG 1 -1.737 -0.913 -0.090 0.00 0.00 +0.152 HD ATOM 3 C LIG 1 -2.527 0.512 -1.331 0.00 0.00 +0.219 C ATOM 4 O LIG 1 -2.297 1.372 -2.175 0.00 0.00 -0.275 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -0.209 -0.216 -1.304 0.00 0.00 +0.293 C BRANCH 5 8 ATOM 6 N LIG 1 1.872 0.347 -0.111 0.00 0.00 -0.306 N ATOM 7 H LIG 1 2.197 -0.444 -0.658 0.00 0.00 +0.149 HD ATOM 8 C LIG 1 0.493 0.500 -0.105 0.00 0.00 +0.261 C ATOM 9 O LIG 1 -0.113 1.145 0.749 0.00 0.00 -0.271 OA BRANCH 6 10 ATOM 10 C LIG 1 2.705 0.831 0.998 0.00 0.00 +0.102 C BRANCH 10 11 ATOM 11 C LIG 1 4.132 1.168 0.482 0.00 0.00 +0.143 C BRANCH 11 12 ATOM 12 O LIG 1 4.783 2.049 1.403 0.00 0.00 -0.389 OA ATOM 13 H LIG 1 5.561 2.409 0.928 0.00 0.00 +0.210 HD ENDBRANCH 11 12 BRANCH 11 14 ATOM 14 C LIG 1 5.012 -0.064 0.250 0.00 0.00 +0.129 C BRANCH 14 17 ATOM 15 N LIG 1 7.038 -0.800 -0.841 0.00 0.00 -0.315 N ATOM 16 H LIG 1 6.792 -1.704 -0.460 0.00 0.00 +0.149 HD ATOM 17 C LIG 1 6.274 0.297 -0.506 0.00 0.00 +0.216 C ATOM 18 O LIG 1 6.589 1.453 -0.772 0.00 0.00 -0.276 OA BRANCH 15 19 ATOM 19 C LIG 1 8.331 -0.661 -1.485 0.00 0.00 +0.107 C BRANCH 19 20 ATOM 20 C LIG 1 9.456 -0.298 -0.496 0.00 0.00 +0.003 C ATOM 21 C LIG 1 9.671 -1.424 0.522 0.00 0.00 +0.009 C BRANCH 20 23 ATOM 22 C LIG 1 11.882 0.533 -0.418 0.00 0.00 +0.004 C ATOM 23 C LIG 1 10.743 0.013 -1.284 0.00 0.00 +0.001 C ENDBRANCH 20 23 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 14 17 ENDBRANCH 11 14 ENDBRANCH 10 11 BRANCH 10 24 ATOM 24 C LIG 1 2.636 -0.180 2.167 0.00 0.00 +0.028 C BRANCH 24 25 ATOM 25 C LIG 1 3.341 0.227 3.476 0.00 0.00 -0.015 C ATOM 26 C LIG 1 3.253 -0.922 4.485 0.00 0.00 +0.007 C ATOM 27 C LIG 1 2.740 1.493 4.090 0.00 0.00 +0.007 C ENDBRANCH 24 25 ENDBRANCH 10 24 ENDBRANCH 6 10 ENDBRANCH 5 8 BRANCH 5 28 ATOM 28 O LIG 1 0.396 -1.493 -1.493 0.00 0.00 -0.354 OA ATOM 29 C LIG 1 0.145 -2.003 -2.798 0.00 0.00 +0.197 C ENDBRANCH 5 28 ENDBRANCH 1 5 BRANCH 3 30 ATOM 30 C LIG 1 -3.863 0.376 -0.607 0.00 0.00 +0.084 C BRANCH 30 31 ATOM 31 C LIG 1 -4.586 -0.953 -0.941 0.00 0.00 +0.048 C BRANCH 31 32 ATOM 32 C LIG 1 -5.356 -1.055 -2.250 0.00 0.00 -0.039 A ATOM 33 C LIG 1 -6.731 -1.456 -2.313 0.00 0.00 -0.015 A ATOM 34 C LIG 1 -7.363 -1.523 -3.584 0.00 0.00 -0.018 A ATOM 35 C LIG 1 -8.715 -1.894 -3.692 0.00 0.00 +0.008 A ATOM 36 C LIG 1 -9.467 -2.211 -2.564 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -8.873 -2.164 -1.313 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -6.644 -1.224 -4.747 0.00 0.00 +0.008 A ATOM 39 C LIG 1 -5.303 -0.871 -4.682 0.00 0.00 +0.001 A ATOM 40 C LIG 1 -7.529 -1.795 -1.191 0.00 0.00 +0.009 A ATOM 41 C LIG 1 -4.666 -0.797 -3.449 0.00 0.00 +0.004 A ENDBRANCH 31 32 ENDBRANCH 30 31 BRANCH 30 42 ATOM 42 C LIG 1 -4.708 1.652 -0.791 0.00 0.00 +0.048 C BRANCH 42 43 ATOM 43 C LIG 1 -5.831 1.794 0.222 0.00 0.00 -0.039 A ATOM 44 C LIG 1 -5.597 2.144 1.584 0.00 0.00 -0.015 A ATOM 45 C LIG 1 -6.703 2.206 2.470 0.00 0.00 -0.018 A ATOM 46 C LIG 1 -6.505 2.534 3.822 0.00 0.00 +0.008 A ATOM 47 C LIG 1 -5.232 2.812 4.316 0.00 0.00 +0.001 A ATOM 48 C LIG 1 -4.140 2.772 3.462 0.00 0.00 +0.001 A ATOM 49 C LIG 1 -7.997 1.945 1.997 0.00 0.00 +0.008 A ATOM 50 C LIG 1 -8.218 1.634 0.659 0.00 0.00 +0.001 A ATOM 51 C LIG 1 -4.321 2.446 2.115 0.00 0.00 +0.009 A ATOM 52 C LIG 1 -7.144 1.563 -0.221 0.00 0.00 +0.004 A ENDBRANCH 42 43 ENDBRANCH 30 42 ENDBRANCH 3 30 TORSDOF 18