REMARK Name = BDB025555 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.773 -1.431 -0.143 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.126 -2.379 0.290 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -0.216 -3.232 0.728 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -0.430 -0.294 -0.469 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -3.431 -0.125 0.824 0.00 0.00 +0.241 C ATOM 6 N LIG 1 -3.165 -0.838 -0.328 0.00 0.00 -0.286 N ATOM 7 C LIG 1 -2.217 -1.952 -0.289 0.00 0.00 +0.164 C ATOM 8 C LIG 1 -2.362 -2.663 -1.642 0.00 0.00 +0.065 C ATOM 9 C LIG 1 -3.625 -2.065 -2.253 0.00 0.00 +0.134 C ATOM 10 C LIG 1 -3.689 -0.656 -1.671 0.00 0.00 +0.140 C ATOM 11 O LIG 1 -2.898 -0.464 1.885 0.00 0.00 -0.273 OA BRANCH 9 12 ATOM 12 O LIG 1 -4.761 -2.826 -1.843 0.00 0.00 -0.390 OA ATOM 13 H LIG 1 -4.929 -2.647 -0.898 0.00 0.00 +0.210 HD ENDBRANCH 9 12 BRANCH 5 14 ATOM 14 C LIG 1 -4.375 1.089 0.740 0.00 0.00 +0.197 C BRANCH 14 17 ATOM 15 C LIG 1 -6.618 2.104 -1.241 0.00 0.00 +0.067 C ATOM 16 C LIG 1 -6.747 1.037 -0.226 0.00 0.00 +0.057 A ATOM 17 N LIG 1 -5.754 0.623 0.635 0.00 0.00 -0.237 N ATOM 18 N LIG 1 -6.203 -0.358 1.442 0.00 0.00 -0.065 NA ATOM 19 N LIG 1 -7.462 -0.609 1.120 0.00 0.00 -0.138 NA ATOM 20 C LIG 1 -7.815 0.233 0.110 0.00 0.00 +0.159 A ENDBRANCH 14 17 BRANCH 14 21 ATOM 21 C LIG 1 -4.163 2.051 1.947 0.00 0.00 +0.016 C ATOM 22 C LIG 1 -5.195 3.185 2.007 0.00 0.00 +0.010 C ATOM 23 C LIG 1 -2.763 2.684 1.901 0.00 0.00 +0.010 C ENDBRANCH 14 21 ENDBRANCH 5 14 ENDBRANCH 1 7 BRANCH 2 24 ATOM 24 C LIG 1 1.518 -2.028 0.580 0.00 0.00 +0.163 C BRANCH 24 25 ATOM 25 C LIG 1 2.048 -3.098 1.552 0.00 0.00 +0.231 C ATOM 26 O LIG 1 1.451 -4.152 1.770 0.00 0.00 -0.274 OA ATOM 27 N LIG 1 3.227 -2.830 2.178 0.00 0.00 -0.328 N ATOM 28 H LIG 1 3.588 -3.512 2.832 0.00 0.00 +0.145 HD ATOM 29 H LIG 1 3.748 -1.972 2.039 0.00 0.00 +0.145 HD ENDBRANCH 24 25 BRANCH 24 30 ATOM 30 C LIG 1 2.355 -1.975 -0.709 0.00 0.00 +0.067 C BRANCH 30 31 ATOM 31 C LIG 1 3.640 -1.194 -0.565 0.00 0.00 -0.045 A ATOM 32 C LIG 1 4.880 -1.840 -0.604 0.00 0.00 +0.004 A ATOM 33 C LIG 1 6.064 -1.112 -0.447 0.00 0.00 +0.009 A ATOM 34 C LIG 1 6.042 0.279 -0.254 0.00 0.00 -0.018 A ATOM 35 C LIG 1 4.792 0.918 -0.227 0.00 0.00 +0.009 A ATOM 36 C LIG 1 3.607 0.194 -0.384 0.00 0.00 +0.004 A BRANCH 34 37 ATOM 37 C LIG 1 7.290 1.043 -0.088 0.00 0.00 -0.018 A ATOM 38 C LIG 1 8.334 0.936 -1.022 0.00 0.00 +0.008 A ATOM 39 C LIG 1 9.519 1.660 -0.865 0.00 0.00 +0.001 A ATOM 40 C LIG 1 9.681 2.504 0.231 0.00 0.00 +0.000 A ATOM 41 C LIG 1 8.659 2.625 1.168 0.00 0.00 +0.001 A ATOM 42 C LIG 1 7.474 1.901 1.009 0.00 0.00 +0.008 A ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 24 30 ENDBRANCH 2 24 TORSDOF 10