REMARK Name = BDB022649 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.217 1.575 0.846 0.00 0.00 -0.309 N ATOM 2 H LIG 1 -0.667 2.044 0.135 0.00 0.00 +0.149 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -2.321 0.929 0.332 0.00 0.00 +0.221 A ATOM 4 N LIG 1 -3.121 0.044 1.076 0.00 0.00 -0.183 N ATOM 5 C LIG 1 -4.204 -0.561 0.500 0.00 0.00 +0.166 A ATOM 6 C LIG 1 -4.769 -1.354 1.480 0.00 0.00 +0.019 A ATOM 7 C LIG 1 -3.936 -1.145 2.609 0.00 0.00 +0.141 A ATOM 8 N LIG 1 -4.513 -0.313 -0.795 0.00 0.00 -0.195 NA ATOM 9 C LIG 1 -3.746 0.513 -1.453 0.00 0.00 +0.220 A ATOM 10 N LIG 1 -2.929 -0.298 2.372 0.00 0.00 -0.170 NA ATOM 11 N LIG 1 -2.647 1.149 -0.915 0.00 0.00 -0.181 NA BRANCH 6 12 ATOM 12 C LIG 1 -5.982 -2.225 1.361 0.00 0.00 +0.018 C ATOM 13 C LIG 1 -7.102 -1.762 2.294 0.00 0.00 +0.012 C ATOM 14 C LIG 1 -5.647 -3.697 1.614 0.00 0.00 +0.012 C ENDBRANCH 6 12 BRANCH 9 15 ATOM 15 N LIG 1 -3.980 0.828 -2.761 0.00 0.00 -0.310 N ATOM 16 H LIG 1 -3.431 1.625 -3.061 0.00 0.00 +0.149 HD BRANCH 15 17 ATOM 17 C LIG 1 -5.224 0.617 -3.484 0.00 0.00 +0.077 C ATOM 18 C LIG 1 -5.504 -0.871 -3.725 0.00 0.00 +0.050 C ATOM 19 C LIG 1 -6.997 -1.161 -3.706 0.00 0.00 +0.161 C ATOM 20 O LIG 1 -7.695 -0.107 -4.363 0.00 0.00 -0.380 OA ATOM 21 C LIG 1 -7.681 1.113 -3.621 0.00 0.00 +0.161 C ATOM 22 C LIG 1 -6.400 1.329 -2.821 0.00 0.00 +0.050 C ENDBRANCH 15 17 ENDBRANCH 9 15 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 -0.481 1.180 2.027 0.00 0.00 +0.139 C BRANCH 23 26 ATOM 24 C LIG 1 3.173 2.179 1.651 0.00 0.00 +0.134 A ATOM 25 C LIG 1 1.997 1.431 1.588 0.00 0.00 +0.051 A ATOM 26 C LIG 1 0.806 1.970 2.091 0.00 0.00 -0.027 A ATOM 27 C LIG 1 0.815 3.273 2.616 0.00 0.00 +0.005 A ATOM 28 C LIG 1 1.996 4.019 2.653 0.00 0.00 +0.004 A ATOM 29 C LIG 1 3.181 3.473 2.164 0.00 0.00 +0.046 A BRANCH 24 30 ATOM 30 O LIG 1 4.365 1.681 1.113 0.00 0.00 -0.411 OA BRANCH 30 36 ATOM 31 C LIG 1 9.716 -1.453 -0.492 0.00 0.00 +0.239 C ATOM 32 N LIG 1 8.541 -0.905 -0.006 0.00 0.00 -0.295 N ATOM 33 C LIG 1 7.506 -0.254 -0.821 0.00 0.00 +0.127 C ATOM 34 C LIG 1 6.641 0.738 -0.030 0.00 0.00 +0.130 C ATOM 35 N LIG 1 6.092 0.157 1.195 0.00 0.00 -0.264 N ATOM 36 C LIG 1 4.927 0.605 1.795 0.00 0.00 +0.408 C ATOM 37 O LIG 1 4.461 0.101 2.812 0.00 0.00 -0.226 OA ATOM 38 C LIG 1 6.859 -0.910 1.836 0.00 0.00 +0.130 C ATOM 39 C LIG 1 8.341 -0.886 1.447 0.00 0.00 +0.127 C ATOM 40 O LIG 1 10.627 -1.830 0.242 0.00 0.00 -0.271 OA BRANCH 31 42 ATOM 41 C LIG 1 11.027 -1.804 -2.538 0.00 0.00 +0.013 C ATOM 42 C LIG 1 9.832 -1.592 -1.970 0.00 0.00 +0.060 C ENDBRANCH 31 42 ENDBRANCH 30 36 ENDBRANCH 24 30 ENDBRANCH 23 26 ENDBRANCH 1 23 TORSDOF 9