REMARK Name = BDB043581 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.643 1.903 0.233 0.00 0.00 +0.159 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.474 1.307 1.321 0.00 0.00 -0.308 N ATOM 3 H LIG 1 1.491 2.276 1.621 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.510 0.903 0.424 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.568 -0.158 -0.198 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.720 0.572 1.533 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 3.854 1.334 0.785 0.00 0.00 +0.143 C BRANCH 7 8 ATOM 8 O LIG 1 3.920 2.666 1.327 0.00 0.00 -0.389 OA ATOM 9 H LIG 1 4.860 2.916 1.432 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 5.199 0.602 0.874 0.00 0.00 +0.129 C BRANCH 10 13 ATOM 11 N LIG 1 6.985 0.160 -0.793 0.00 0.00 -0.315 N ATOM 12 H LIG 1 7.555 0.572 -1.525 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 6.128 1.057 -0.231 0.00 0.00 +0.216 C ATOM 14 O LIG 1 6.165 2.229 -0.600 0.00 0.00 -0.276 OA BRANCH 11 15 ATOM 15 C LIG 1 7.204 -1.239 -0.471 0.00 0.00 +0.107 C BRANCH 15 16 ATOM 16 C LIG 1 8.068 -1.432 0.783 0.00 0.00 +0.003 C ATOM 17 C LIG 1 9.438 -0.759 0.656 0.00 0.00 +0.009 C BRANCH 16 19 ATOM 18 C LIG 1 8.999 -3.766 0.183 0.00 0.00 +0.004 C ATOM 19 C LIG 1 8.202 -2.917 1.164 0.00 0.00 +0.001 C ENDBRANCH 16 19 ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 10 13 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 20 ATOM 20 C LIG 1 2.992 0.439 3.052 0.00 0.00 +0.028 C BRANCH 20 21 ATOM 21 C LIG 1 2.111 -0.552 3.849 0.00 0.00 -0.015 C ATOM 22 C LIG 1 0.628 -0.181 3.890 0.00 0.00 +0.007 C ATOM 23 C LIG 1 2.293 -1.998 3.380 0.00 0.00 +0.007 C ENDBRANCH 20 21 ENDBRANCH 6 20 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 -1.804 1.157 -0.241 0.00 0.00 -0.304 N ATOM 25 H LIG 1 -1.606 0.253 -0.665 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 -3.048 1.416 0.273 0.00 0.00 +0.217 C ATOM 27 O LIG 1 -3.320 2.489 0.810 0.00 0.00 -0.275 OA BRANCH 26 28 ATOM 28 C LIG 1 -4.085 0.297 0.179 0.00 0.00 +0.084 C BRANCH 28 29 ATOM 29 C LIG 1 -3.471 -1.068 0.566 0.00 0.00 +0.048 C BRANCH 29 30 ATOM 30 C LIG 1 -4.348 -1.943 1.446 0.00 0.00 -0.039 A ATOM 31 C LIG 1 -4.642 -1.617 2.805 0.00 0.00 -0.015 A ATOM 32 C LIG 1 -5.471 -2.490 3.554 0.00 0.00 -0.018 A ATOM 33 C LIG 1 -5.784 -2.192 4.893 0.00 0.00 +0.008 A ATOM 34 C LIG 1 -5.285 -1.052 5.513 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -4.456 -0.194 4.805 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -5.969 -3.658 2.962 0.00 0.00 +0.008 A ATOM 37 C LIG 1 -5.645 -3.987 1.649 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -4.142 -0.473 3.473 0.00 0.00 +0.009 A ATOM 39 C LIG 1 -4.835 -3.141 0.901 0.00 0.00 +0.004 A ENDBRANCH 29 30 ENDBRANCH 28 29 BRANCH 28 40 ATOM 40 C LIG 1 -4.914 0.370 -1.117 0.00 0.00 +0.048 C BRANCH 40 41 ATOM 41 C LIG 1 -4.327 -0.225 -2.384 0.00 0.00 -0.039 A ATOM 42 C LIG 1 -4.746 -1.479 -2.926 0.00 0.00 -0.015 A ATOM 43 C LIG 1 -4.135 -1.946 -4.121 0.00 0.00 -0.018 A ATOM 44 C LIG 1 -4.521 -3.172 -4.688 0.00 0.00 +0.008 A ATOM 45 C LIG 1 -5.511 -3.954 -4.100 0.00 0.00 +0.001 A ATOM 46 C LIG 1 -6.128 -3.517 -2.935 0.00 0.00 +0.001 A ATOM 47 C LIG 1 -3.154 -1.172 -4.754 0.00 0.00 +0.008 A ATOM 48 C LIG 1 -2.777 0.063 -4.240 0.00 0.00 +0.001 A ATOM 49 C LIG 1 -5.754 -2.299 -2.364 0.00 0.00 +0.009 A ATOM 50 C LIG 1 -3.359 0.532 -3.068 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 28 40 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 51 ATOM 51 C LIG 1 -0.257 3.064 -0.685 0.00 0.00 +0.032 C BRANCH 51 52 ATOM 52 C LIG 1 0.193 2.626 -2.085 0.00 0.00 +0.004 C BRANCH 52 53 ATOM 53 C LIG 1 0.587 3.797 -2.992 0.00 0.00 +0.019 C BRANCH 53 54 ATOM 54 C LIG 1 -0.550 4.755 -3.330 0.00 0.00 +0.104 C BRANCH 54 55 ATOM 55 N LIG 1 -1.603 4.111 -4.088 0.00 0.00 -0.316 N ATOM 56 H LIG 1 -1.349 3.384 -4.746 0.00 0.00 +0.149 HD ATOM 57 C LIG 1 -2.862 4.594 -4.305 0.00 0.00 +0.210 C ATOM 58 O LIG 1 -3.581 4.073 -5.157 0.00 0.00 -0.276 OA ATOM 59 C LIG 1 -3.329 5.745 -3.456 0.00 0.00 +0.109 C ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 1 51 TORSDOF 22