REMARK Name = BDB054859 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.014 0.675 0.127 0.00 0.00 +0.120 A ATOM 2 N LIG 1 0.760 1.573 -0.872 0.00 0.00 -0.263 N ATOM 3 H LIG 1 1.434 1.915 -1.550 0.00 0.00 +0.190 HD ATOM 4 N LIG 1 -0.502 2.032 -0.889 0.00 0.00 -0.172 NA ATOM 5 C LIG 1 -1.103 1.396 0.132 0.00 0.00 +0.094 A ATOM 6 C LIG 1 -0.178 0.538 0.797 0.00 0.00 +0.073 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -2.518 1.621 0.452 0.00 0.00 +0.002 A ATOM 8 C LIG 1 -3.195 2.735 -0.068 0.00 0.00 +0.010 A ATOM 9 C LIG 1 -4.541 2.965 0.233 0.00 0.00 +0.006 A ATOM 10 C LIG 1 -5.241 2.086 1.067 0.00 0.00 -0.030 A ATOM 11 C LIG 1 -4.574 0.965 1.578 0.00 0.00 +0.006 A ATOM 12 C LIG 1 -3.227 0.737 1.276 0.00 0.00 +0.010 A BRANCH 10 13 ATOM 13 C LIG 1 -6.698 2.311 1.377 0.00 0.00 +0.142 C BRANCH 13 14 ATOM 14 N LIG 1 -7.537 1.550 0.489 0.00 0.00 -0.277 N ATOM 15 H LIG 1 -7.572 1.786 -0.491 0.00 0.00 +0.152 HD ATOM 16 C LIG 1 -8.063 0.343 0.828 0.00 0.00 +0.401 C ATOM 17 O LIG 1 -7.986 -0.177 1.931 0.00 0.00 -0.226 OA BRANCH 16 18 ATOM 18 O LIG 1 -8.670 -0.189 -0.258 0.00 0.00 -0.446 OA BRANCH 18 19 ATOM 19 C LIG 1 -9.286 -1.466 -0.061 0.00 0.00 +0.269 C BRANCH 19 20 ATOM 20 C LIG 1 -10.764 -1.286 0.166 0.00 0.00 -0.010 A ATOM 21 C LIG 1 -11.643 -1.166 -0.921 0.00 0.00 +0.007 A ATOM 22 C LIG 1 -13.009 -0.978 -0.708 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -13.509 -0.899 0.591 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -12.643 -1.004 1.678 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -11.276 -1.192 1.467 0.00 0.00 +0.007 A ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 5 7 BRANCH 1 26 ATOM 26 N LIG 1 2.224 0.097 0.319 0.00 0.00 -0.285 N ATOM 27 H LIG 1 2.382 -0.399 1.189 0.00 0.00 +0.155 HD BRANCH 26 33 ATOM 28 C LIG 1 4.669 2.881 -2.772 0.00 0.00 +0.088 C ATOM 29 C LIG 1 4.615 1.722 -1.827 0.00 0.00 +0.130 A ATOM 30 N LIG 1 5.749 1.030 -1.635 0.00 0.00 -0.218 NA ATOM 31 C LIG 1 5.728 0.011 -0.763 0.00 0.00 +0.127 A ATOM 32 C LIG 1 4.556 -0.315 -0.104 0.00 0.00 +0.087 A ATOM 33 C LIG 1 3.431 0.459 -0.332 0.00 0.00 +0.129 A ATOM 34 N LIG 1 3.451 1.481 -1.205 0.00 0.00 -0.217 NA BRANCH 31 35 ATOM 35 N LIG 1 6.887 -0.737 -0.573 0.00 0.00 -0.313 N ATOM 36 C LIG 1 7.251 -1.165 0.790 0.00 0.00 +0.122 C ATOM 37 C LIG 1 8.713 -0.795 1.139 0.00 0.00 +0.103 C ATOM 38 N LIG 1 9.747 -1.262 0.190 0.00 0.00 -0.297 NA ATOM 39 C LIG 1 9.192 -1.384 -1.181 0.00 0.00 +0.103 C ATOM 40 C LIG 1 8.017 -0.421 -1.465 0.00 0.00 +0.122 C BRANCH 38 41 ATOM 41 C LIG 1 10.378 -2.518 0.638 0.00 0.00 +0.112 C BRANCH 41 42 ATOM 42 C LIG 1 11.587 -2.952 -0.211 0.00 0.00 +0.171 C BRANCH 42 43 ATOM 43 O LIG 1 11.173 -3.625 -1.395 0.00 0.00 -0.394 OA ATOM 44 H LIG 1 11.978 -3.812 -1.908 0.00 0.00 +0.209 HD ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 38 41 ENDBRANCH 31 35 ENDBRANCH 26 33 ENDBRANCH 1 26 TORSDOF 12