REMARK Name = BDB064597 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.013 -0.318 2.828 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.166 0.022 1.505 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -0.672 -0.047 0.940 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 0.929 -0.558 3.580 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -2.946 0.774 1.648 0.00 0.00 +0.240 C ATOM 6 N LIG 1 -2.468 -0.390 2.208 0.00 0.00 -0.286 N ATOM 7 C LIG 1 -1.486 -0.331 3.309 0.00 0.00 +0.164 C ATOM 8 C LIG 1 -1.761 -1.609 4.095 0.00 0.00 +0.065 C ATOM 9 C LIG 1 -2.074 -2.614 2.991 0.00 0.00 +0.134 C ATOM 10 C LIG 1 -2.865 -1.776 1.977 0.00 0.00 +0.140 C ATOM 11 O LIG 1 -2.456 1.854 2.019 0.00 0.00 -0.273 OA BRANCH 5 12 ATOM 12 C LIG 1 -4.102 0.802 0.566 0.00 0.00 +0.111 C ATOM 13 C LIG 1 -5.438 0.467 1.258 0.00 0.00 +0.035 C ATOM 14 C LIG 1 -6.593 0.119 0.320 0.00 0.00 +0.003 C ATOM 15 C LIG 1 -6.210 -0.738 -0.885 0.00 0.00 +0.000 C ATOM 16 C LIG 1 -4.772 -1.233 -0.856 0.00 0.00 +0.003 C ATOM 17 C LIG 1 -3.774 -0.094 -0.647 0.00 0.00 +0.035 C BRANCH 12 20 ATOM 18 C LIG 1 -4.589 4.346 -0.889 0.00 0.00 +0.109 C ATOM 19 C LIG 1 -4.807 2.857 -0.818 0.00 0.00 +0.211 C ATOM 20 N LIG 1 -4.088 2.242 0.172 0.00 0.00 -0.302 N ATOM 21 H LIG 1 -3.514 2.829 0.778 0.00 0.00 +0.150 HD ATOM 22 O LIG 1 -5.536 2.279 -1.614 0.00 0.00 -0.276 OA ENDBRANCH 12 20 ENDBRANCH 5 12 BRANCH 9 23 ATOM 23 O LIG 1 -2.836 -3.690 3.512 0.00 0.00 -0.390 OA ATOM 24 H LIG 1 -2.885 -4.375 2.823 0.00 0.00 +0.210 HD ENDBRANCH 9 23 ENDBRANCH 1 7 BRANCH 2 25 ATOM 25 C LIG 1 1.414 -0.301 0.815 0.00 0.00 +0.163 C BRANCH 25 26 ATOM 26 C LIG 1 1.207 -1.706 0.208 0.00 0.00 +0.231 C ATOM 27 O LIG 1 0.095 -2.201 0.022 0.00 0.00 -0.274 OA ATOM 28 N LIG 1 2.333 -2.389 -0.144 0.00 0.00 -0.328 N ATOM 29 H LIG 1 3.256 -1.971 -0.128 0.00 0.00 +0.145 HD ATOM 30 H LIG 1 2.227 -3.291 -0.589 0.00 0.00 +0.145 HD ENDBRANCH 25 26 BRANCH 25 31 ATOM 31 C LIG 1 1.701 0.738 -0.278 0.00 0.00 +0.067 C BRANCH 31 32 ATOM 32 C LIG 1 3.097 0.654 -0.847 0.00 0.00 -0.045 A ATOM 33 C LIG 1 3.308 0.198 -2.153 0.00 0.00 +0.004 A ATOM 34 C LIG 1 4.605 0.095 -2.666 0.00 0.00 +0.009 A ATOM 35 C LIG 1 5.723 0.446 -1.894 0.00 0.00 -0.018 A ATOM 36 C LIG 1 5.498 0.910 -0.589 0.00 0.00 +0.009 A ATOM 37 C LIG 1 4.204 1.016 -0.071 0.00 0.00 +0.004 A BRANCH 35 38 ATOM 38 C LIG 1 7.087 0.336 -2.437 0.00 0.00 -0.018 A ATOM 39 C LIG 1 8.088 -0.369 -1.747 0.00 0.00 +0.008 A ATOM 40 C LIG 1 9.382 -0.476 -2.263 0.00 0.00 +0.001 A ATOM 41 C LIG 1 9.699 0.123 -3.479 0.00 0.00 +0.000 A ATOM 42 C LIG 1 8.724 0.827 -4.180 0.00 0.00 +0.001 A ATOM 43 C LIG 1 7.429 0.932 -3.663 0.00 0.00 +0.008 A ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 25 31 ENDBRANCH 2 25 TORSDOF 9