REMARK Name = BDB020375 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.858 0.079 1.304 0.00 0.00 -0.282 N ATOM 2 C LIG 1 -3.816 0.574 -0.089 0.00 0.00 +0.141 C ATOM 3 C LIG 1 -2.433 0.221 -0.688 0.00 0.00 +0.179 C ATOM 4 N LIG 1 -1.309 0.792 0.108 0.00 0.00 -0.286 N ATOM 5 C LIG 1 -1.092 2.169 -0.073 0.00 0.00 +0.233 C ATOM 6 O LIG 1 -2.023 2.972 -0.027 0.00 0.00 -0.274 OA ATOM 7 C LIG 1 -1.419 0.413 1.531 0.00 0.00 +0.127 C ATOM 8 C LIG 1 -2.817 0.712 2.134 0.00 0.00 +0.128 C ENDROOT BRANCH 1 13 ATOM 9 C LIG 1 -3.660 -4.302 2.872 0.00 0.00 +0.037 C ATOM 10 C LIG 1 -4.603 -3.192 2.437 0.00 0.00 +0.152 C ATOM 11 C LIG 1 -4.910 -3.230 0.945 0.00 0.00 +0.231 C ATOM 12 O LIG 1 -4.841 -1.859 0.552 0.00 0.00 -0.455 OA ATOM 13 C LIG 1 -4.203 -1.223 1.569 0.00 0.00 +0.282 C ATOM 14 N LIG 1 -3.956 -1.886 2.652 0.00 0.00 -0.230 NA BRANCH 11 15 ATOM 15 C LIG 1 -6.263 -3.816 0.612 0.00 0.00 -0.005 A ATOM 16 C LIG 1 -6.362 -5.144 0.167 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -7.607 -5.709 -0.115 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -8.769 -4.957 0.051 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -8.686 -3.637 0.493 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -7.442 -3.071 0.774 0.00 0.00 +0.007 A ENDBRANCH 11 15 ENDBRANCH 1 13 BRANCH 3 21 ATOM 21 C LIG 1 -2.348 0.478 -2.210 0.00 0.00 +0.235 C ATOM 22 N LIG 1 -3.384 -0.060 -2.946 0.00 0.00 -0.309 N ATOM 23 H LIG 1 -3.965 -0.780 -2.532 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 -1.403 1.054 -2.747 0.00 0.00 -0.274 OA BRANCH 22 25 ATOM 25 C LIG 1 -3.379 0.010 -4.389 0.00 0.00 +0.146 C BRANCH 25 26 ATOM 26 C LIG 1 -4.750 -0.345 -4.866 0.00 0.00 +0.007 A ATOM 27 S LIG 1 -5.172 -1.983 -5.154 0.00 0.00 -0.100 S ATOM 28 C LIG 1 -6.771 -1.561 -5.593 0.00 0.00 +0.045 A ATOM 29 C LIG 1 -6.983 -0.202 -5.525 0.00 0.00 +0.008 A ATOM 30 C LIG 1 -5.815 0.501 -5.111 0.00 0.00 +0.013 A ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 3 21 BRANCH 5 31 ATOM 31 C LIG 1 0.364 2.583 -0.440 0.00 0.00 +0.141 C BRANCH 31 32 ATOM 32 N LIG 1 1.409 1.789 0.247 0.00 0.00 -0.303 NA ATOM 33 H LIG 1 1.089 1.543 1.178 0.00 0.00 +0.123 HD BRANCH 32 34 ATOM 34 C LIG 1 1.845 0.597 -0.489 0.00 0.00 +0.054 C ATOM 35 C LIG 1 2.804 0.979 -1.628 0.00 0.00 +0.019 C ATOM 36 C LIG 1 3.369 -0.260 -2.325 0.00 0.00 +0.010 C ATOM 37 C LIG 1 4.104 -1.199 -1.354 0.00 0.00 -0.015 C ATOM 38 C LIG 1 5.423 -0.584 -0.852 0.00 0.00 +0.091 C ATOM 39 N LIG 1 6.216 -1.766 -0.503 0.00 0.00 -0.298 NA ATOM 40 C LIG 1 6.042 -2.678 -1.635 0.00 0.00 +0.085 C ATOM 41 C LIG 1 4.587 -2.486 -2.062 0.00 0.00 +0.023 C ATOM 42 C LIG 1 3.150 -1.571 -0.191 0.00 0.00 +0.010 C ATOM 43 C LIG 1 2.541 -0.350 0.503 0.00 0.00 +0.019 C BRANCH 39 44 ATOM 44 C LIG 1 7.619 -1.423 -0.249 0.00 0.00 +0.119 C BRANCH 44 45 ATOM 45 C LIG 1 8.438 -2.598 0.242 0.00 0.00 -0.033 A ATOM 46 C LIG 1 8.117 -3.231 1.452 0.00 0.00 +0.005 A ATOM 47 C LIG 1 8.875 -4.308 1.914 0.00 0.00 +0.000 A ATOM 48 C LIG 1 9.964 -4.763 1.171 0.00 0.00 +0.000 A ATOM 49 C LIG 1 10.293 -4.143 -0.034 0.00 0.00 +0.000 A ATOM 50 C LIG 1 9.535 -3.066 -0.496 0.00 0.00 +0.005 A ENDBRANCH 44 45 ENDBRANCH 39 44 ENDBRANCH 32 34 ENDBRANCH 31 32 BRANCH 31 51 ATOM 51 C LIG 1 0.596 4.080 -0.151 0.00 0.00 +0.028 C BRANCH 51 52 ATOM 52 C LIG 1 0.578 4.461 1.337 0.00 0.00 +0.003 C BRANCH 52 53 ATOM 53 C LIG 1 0.735 5.975 1.517 0.00 0.00 +0.015 C BRANCH 53 54 ATOM 54 C LIG 1 0.716 6.364 3.002 0.00 0.00 +0.084 C BRANCH 54 55 ATOM 55 N LIG 1 0.991 7.794 3.229 0.00 0.00 -0.308 NA ATOM 56 C LIG 1 -0.087 8.649 2.726 0.00 0.00 +0.104 C ATOM 57 C LIG 1 1.192 8.043 4.659 0.00 0.00 +0.104 C ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 31 51 ENDBRANCH 5 31 TORSDOF 15