REMARK Name = BDB038404 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.698 -0.419 0.272 0.00 0.00 -0.012 A ATOM 2 C LIG 1 -2.337 -0.692 0.447 0.00 0.00 +0.052 A ATOM 3 C LIG 1 -1.589 0.071 1.332 0.00 0.00 +0.129 A ATOM 4 N LIG 1 -2.142 1.087 2.037 0.00 0.00 -0.236 NA ATOM 5 C LIG 1 -3.455 1.376 1.872 0.00 0.00 +0.047 A ATOM 6 C LIG 1 -4.254 0.624 1.015 0.00 0.00 +0.032 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.218 -0.162 1.546 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.568 -1.176 1.017 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.288 -2.108 0.287 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 1.930 -0.955 1.524 0.00 0.00 +0.042 A ATOM 11 C LIG 1 1.918 0.170 2.342 0.00 0.00 -0.018 A ATOM 12 C LIG 1 3.083 0.607 2.946 0.00 0.00 +0.006 A ATOM 13 C LIG 1 4.260 -0.112 2.706 0.00 0.00 +0.005 A ATOM 14 C LIG 1 4.270 -1.260 1.876 0.00 0.00 -0.033 A ATOM 15 C LIG 1 3.077 -1.686 1.274 0.00 0.00 +0.018 A ATOM 16 C LIG 1 0.537 0.731 2.409 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 5.562 -2.000 1.619 0.00 0.00 +0.116 C BRANCH 17 18 ATOM 18 N LIG 1 6.422 -1.335 0.638 0.00 0.00 -0.309 NA ATOM 19 H LIG 1 6.476 -0.345 0.870 0.00 0.00 +0.122 HD BRANCH 18 20 ATOM 20 C LIG 1 5.938 -1.499 -0.739 0.00 0.00 +0.116 C BRANCH 20 21 ATOM 21 C LIG 1 6.933 -1.008 -1.813 0.00 0.00 +0.078 C ATOM 22 C LIG 1 8.392 -1.552 -1.702 0.00 0.00 +0.036 C ATOM 23 C LIG 1 8.882 -0.162 -2.154 0.00 0.00 +0.006 C ATOM 24 C LIG 1 7.549 0.418 -1.643 0.00 0.00 +0.036 C BRANCH 21 25 ATOM 25 O LIG 1 6.336 -1.229 -3.120 0.00 0.00 -0.387 OA ATOM 26 H LIG 1 5.586 -0.612 -3.166 0.00 0.00 +0.210 HD ENDBRANCH 21 25 ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 3 7 BRANCH 1 28 ATOM 27 C LIG 1 -5.144 -0.663 -1.807 0.00 0.00 +0.027 A ATOM 28 C LIG 1 -4.512 -1.216 -0.667 0.00 0.00 -0.007 A ATOM 29 C LIG 1 -4.667 -2.596 -0.422 0.00 0.00 +0.009 A ATOM 30 C LIG 1 -5.417 -3.408 -1.275 0.00 0.00 +0.001 A ATOM 31 C LIG 1 -6.023 -2.860 -2.398 0.00 0.00 +0.001 A ATOM 32 C LIG 1 -5.884 -1.498 -2.665 0.00 0.00 +0.012 A BRANCH 27 35 ATOM 33 C LIG 1 -7.460 1.401 -1.926 0.00 0.00 +0.152 C ATOM 34 N LIG 1 -6.072 1.650 -2.208 0.00 0.00 -0.317 N ATOM 35 C LIG 1 -5.029 0.757 -2.145 0.00 0.00 +0.164 A ATOM 36 N LIG 1 -3.917 1.413 -2.421 0.00 0.00 -0.129 NA ATOM 37 N LIG 1 -4.234 2.728 -2.677 0.00 0.00 -0.138 NA ATOM 38 C LIG 1 -5.532 2.853 -2.544 0.00 0.00 +0.225 A ENDBRANCH 27 35 ENDBRANCH 1 28 BRANCH 5 39 ATOM 39 C LIG 1 -4.042 2.529 2.652 0.00 0.00 +0.038 C ATOM 40 C LIG 1 -3.307 3.849 2.712 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -4.573 3.740 1.918 0.00 0.00 +0.010 C ENDBRANCH 5 39 TORSDOF 9