REMARK Name = BDB043300 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.241 0.152 0.138 0.00 0.00 +0.349 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.143 -0.122 0.469 0.00 0.00 -0.273 N ATOM 3 H LIG 1 -1.304 -0.911 1.079 0.00 0.00 +0.153 HD ATOM 4 C LIG 1 -2.140 0.215 -0.420 0.00 0.00 +0.220 C ATOM 5 O LIG 1 -1.924 0.896 -1.417 0.00 0.00 -0.275 OA BRANCH 4 6 ATOM 6 C LIG 1 -3.521 -0.342 -0.064 0.00 0.00 +0.084 C BRANCH 6 7 ATOM 7 C LIG 1 -4.031 0.165 1.307 0.00 0.00 +0.048 C BRANCH 7 8 ATOM 8 C LIG 1 -4.345 1.649 1.427 0.00 0.00 -0.039 A ATOM 9 C LIG 1 -5.674 2.173 1.469 0.00 0.00 -0.015 A ATOM 10 C LIG 1 -5.851 3.581 1.555 0.00 0.00 -0.018 A ATOM 11 C LIG 1 -7.142 4.139 1.576 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -8.274 3.331 1.523 0.00 0.00 +0.001 A ATOM 13 C LIG 1 -8.128 1.953 1.461 0.00 0.00 +0.001 A ATOM 14 C LIG 1 -4.737 4.427 1.624 0.00 0.00 +0.008 A ATOM 15 C LIG 1 -3.447 3.911 1.613 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -6.850 1.386 1.437 0.00 0.00 +0.009 A ATOM 17 C LIG 1 -3.255 2.538 1.520 0.00 0.00 +0.004 A ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 18 ATOM 18 C LIG 1 -4.494 -0.100 -1.244 0.00 0.00 +0.048 C BRANCH 18 19 ATOM 19 C LIG 1 -5.821 -0.849 -1.218 0.00 0.00 -0.039 A ATOM 20 C LIG 1 -7.053 -0.238 -1.620 0.00 0.00 -0.015 A ATOM 21 C LIG 1 -8.246 -1.009 -1.572 0.00 0.00 -0.018 A ATOM 22 C LIG 1 -9.479 -0.440 -1.933 0.00 0.00 +0.008 A ATOM 23 C LIG 1 -9.565 0.884 -2.353 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -8.413 1.653 -2.425 0.00 0.00 +0.001 A ATOM 25 C LIG 1 -8.202 -2.349 -1.172 0.00 0.00 +0.008 A ATOM 26 C LIG 1 -6.997 -2.951 -0.833 0.00 0.00 +0.001 A ATOM 27 C LIG 1 -7.180 1.100 -2.068 0.00 0.00 +0.009 A ATOM 28 C LIG 1 -5.820 -2.212 -0.865 0.00 0.00 +0.004 A ENDBRANCH 18 19 ENDBRANCH 6 18 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 31 ATOM 29 N LIG 1 2.226 -0.777 -1.009 0.00 0.00 -0.305 N ATOM 30 H LIG 1 2.602 0.145 -0.821 0.00 0.00 +0.149 HD ATOM 31 C LIG 1 0.919 -1.032 -0.629 0.00 0.00 +0.273 C ATOM 32 O LIG 1 0.342 -2.096 -0.848 0.00 0.00 -0.270 OA BRANCH 29 33 ATOM 33 C LIG 1 3.042 -1.745 -1.743 0.00 0.00 +0.102 C BRANCH 33 34 ATOM 34 C LIG 1 4.375 -2.026 -0.992 0.00 0.00 +0.143 C BRANCH 34 35 ATOM 35 O LIG 1 4.979 -3.196 -1.561 0.00 0.00 -0.389 OA ATOM 36 H LIG 1 5.681 -3.467 -0.932 0.00 0.00 +0.210 HD ENDBRANCH 34 35 BRANCH 34 37 ATOM 37 C LIG 1 5.378 -0.869 -1.054 0.00 0.00 +0.129 C BRANCH 37 40 ATOM 38 N LIG 1 7.465 -0.077 -0.131 0.00 0.00 -0.315 N ATOM 39 H LIG 1 7.281 0.746 -0.691 0.00 0.00 +0.149 HD ATOM 40 C LIG 1 6.570 -1.124 -0.153 0.00 0.00 +0.216 C ATOM 41 O LIG 1 6.725 -2.169 0.469 0.00 0.00 -0.276 OA BRANCH 38 42 ATOM 42 C LIG 1 8.713 -0.136 0.607 0.00 0.00 +0.107 C BRANCH 42 43 ATOM 43 C LIG 1 8.705 0.763 1.857 0.00 0.00 +0.003 C ATOM 44 C LIG 1 7.686 0.267 2.887 0.00 0.00 +0.009 C BRANCH 43 46 ATOM 45 C LIG 1 10.283 1.787 3.607 0.00 0.00 +0.004 C ATOM 46 C LIG 1 10.129 0.817 2.444 0.00 0.00 +0.001 C ENDBRANCH 43 46 ENDBRANCH 42 43 ENDBRANCH 38 42 ENDBRANCH 37 40 ENDBRANCH 34 37 ENDBRANCH 33 34 BRANCH 33 47 ATOM 47 C LIG 1 3.258 -1.277 -3.198 0.00 0.00 +0.028 C BRANCH 47 48 ATOM 48 C LIG 1 1.979 -1.214 -4.063 0.00 0.00 -0.015 C ATOM 49 C LIG 1 2.303 -0.557 -5.409 0.00 0.00 +0.007 C ATOM 50 C LIG 1 1.370 -2.596 -4.306 0.00 0.00 +0.007 C ENDBRANCH 47 48 ENDBRANCH 33 47 ENDBRANCH 29 33 ENDBRANCH 1 31 BRANCH 1 51 ATOM 51 O LIG 1 0.916 0.648 1.285 0.00 0.00 -0.462 OA BRANCH 51 52 ATOM 52 C LIG 1 1.291 -0.165 2.313 0.00 0.00 +0.124 A ATOM 53 C LIG 1 1.068 -1.535 2.433 0.00 0.00 +0.046 A ATOM 54 C LIG 1 1.534 -2.230 3.555 0.00 0.00 +0.004 A ATOM 55 C LIG 1 2.218 -1.561 4.567 0.00 0.00 +0.000 A ATOM 56 C LIG 1 2.436 -0.191 4.461 0.00 0.00 +0.004 A ATOM 57 C LIG 1 1.974 0.499 3.339 0.00 0.00 +0.046 A ENDBRANCH 51 52 ENDBRANCH 1 51 TORSDOF 19