REMARK Name = BDB031165 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.859 -1.658 1.226 0.00 0.00 +0.144 C ATOM 2 N LIG 1 -1.593 -1.062 0.110 0.00 0.00 -0.288 N ATOM 3 C LIG 1 -1.700 0.308 -0.033 0.00 0.00 +0.227 C ATOM 4 O LIG 1 -1.138 1.058 0.770 0.00 0.00 -0.275 OA ATOM 5 C LIG 1 -2.192 -2.096 -0.727 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -1.666 -3.425 -0.175 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -1.372 -3.094 1.284 0.00 0.00 +0.063 C ENDROOT BRANCH 1 12 ATOM 8 C LIG 1 2.681 -1.916 0.385 0.00 0.00 +0.151 A ATOM 9 C LIG 1 2.609 -0.572 0.733 0.00 0.00 +0.079 A ATOM 10 N LIG 1 1.291 -0.385 1.080 0.00 0.00 -0.340 N ATOM 11 H LIG 1 0.859 0.492 1.352 0.00 0.00 +0.167 HD ATOM 12 C LIG 1 0.614 -1.569 0.940 0.00 0.00 +0.129 A ATOM 13 N LIG 1 1.425 -2.517 0.520 0.00 0.00 -0.225 NA BRANCH 9 14 ATOM 14 C LIG 1 3.580 0.516 0.789 0.00 0.00 +0.001 A ATOM 15 C LIG 1 4.815 0.349 1.421 0.00 0.00 +0.013 A ATOM 16 C LIG 1 5.724 1.410 1.495 0.00 0.00 +0.046 A ATOM 17 C LIG 1 5.417 2.654 0.942 0.00 0.00 +0.120 A ATOM 18 C LIG 1 4.187 2.830 0.312 0.00 0.00 +0.046 A ATOM 19 C LIG 1 3.275 1.769 0.238 0.00 0.00 +0.013 A BRANCH 17 20 ATOM 20 O LIG 1 6.392 3.602 1.086 0.00 0.00 -0.495 OA ATOM 21 C LIG 1 6.146 4.872 0.496 0.00 0.00 +0.277 C ENDBRANCH 17 20 ENDBRANCH 9 14 BRANCH 8 25 ATOM 22 C LIG 1 4.500 -4.992 -0.665 0.00 0.00 +0.128 C ATOM 23 N LIG 1 3.511 -4.004 -0.340 0.00 0.00 -0.313 N ATOM 24 H LIG 1 2.572 -4.278 -0.062 0.00 0.00 +0.149 HD ATOM 25 C LIG 1 3.837 -2.688 -0.090 0.00 0.00 +0.264 C ATOM 26 O LIG 1 4.966 -2.234 -0.240 0.00 0.00 -0.268 OA ENDBRANCH 8 25 ENDBRANCH 1 12 BRANCH 6 27 ATOM 27 O LIG 1 -2.629 -4.464 -0.254 0.00 0.00 -0.390 OA ATOM 28 H LIG 1 -2.739 -4.696 -1.192 0.00 0.00 +0.210 HD ENDBRANCH 6 27 BRANCH 3 29 ATOM 29 C LIG 1 -2.538 0.841 -1.207 0.00 0.00 +0.146 C BRANCH 29 30 ATOM 30 C LIG 1 -3.984 0.728 -0.851 0.00 0.00 +0.153 A ATOM 31 O LIG 1 -4.810 0.304 -1.851 0.00 0.00 -0.355 OA ATOM 32 N LIG 1 -6.109 0.226 -1.376 0.00 0.00 -0.040 NA ATOM 33 C LIG 1 -6.036 0.612 -0.100 0.00 0.00 +0.255 A ATOM 34 C LIG 1 -4.729 0.937 0.288 0.00 0.00 +0.115 A BRANCH 33 35 ATOM 35 O LIG 1 -7.125 0.665 0.698 0.00 0.00 -0.478 OA ATOM 36 C LIG 1 -8.340 0.291 0.058 0.00 0.00 +0.279 C ENDBRANCH 33 35 ENDBRANCH 29 30 BRANCH 29 37 ATOM 37 C LIG 1 -2.172 2.270 -1.693 0.00 0.00 +0.002 C ATOM 38 C LIG 1 -0.725 2.326 -2.196 0.00 0.00 +0.008 C ATOM 39 C LIG 1 -2.420 3.404 -0.691 0.00 0.00 +0.008 C ENDBRANCH 29 37 ENDBRANCH 3 29 TORSDOF 9