REMARK Name = BDB061397 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.116 -1.655 -0.521 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -1.777 -1.099 -0.752 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -1.614 0.240 -1.029 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -2.618 0.964 -1.088 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -0.768 -2.125 -0.529 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -1.534 -3.438 -0.314 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -2.939 -3.138 -0.833 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 -3.736 -0.082 1.254 0.00 0.00 -0.310 N ATOM 9 H LIG 1 -3.593 0.606 0.516 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -3.587 -1.411 0.932 0.00 0.00 +0.234 C ATOM 11 O LIG 1 -3.839 -2.327 1.714 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 -4.294 0.362 2.506 0.00 0.00 +0.139 C BRANCH 12 16 ATOM 13 C LIG 1 -8.559 0.965 2.064 0.00 0.00 -0.010 A ATOM 14 C LIG 1 -7.664 2.017 1.831 0.00 0.00 +0.009 A ATOM 15 C LIG 1 -6.287 1.829 1.982 0.00 0.00 +0.006 A ATOM 16 C LIG 1 -5.780 0.583 2.377 0.00 0.00 -0.030 A ATOM 17 C LIG 1 -6.674 -0.472 2.601 0.00 0.00 +0.006 A ATOM 18 C LIG 1 -8.051 -0.283 2.449 0.00 0.00 +0.009 A BRANCH 13 21 ATOM 19 C LIG 1 -10.172 1.867 -0.586 0.00 0.00 +0.067 C ATOM 20 C LIG 1 -10.715 1.567 0.766 0.00 0.00 +0.053 A ATOM 21 C LIG 1 -9.996 1.167 1.886 0.00 0.00 +0.042 A ATOM 22 S LIG 1 -11.074 0.922 3.204 0.00 0.00 -0.075 S ATOM 23 C LIG 1 -12.384 1.366 2.199 0.00 0.00 +0.156 A ATOM 24 N LIG 1 -12.085 1.680 0.959 0.00 0.00 -0.252 NA ENDBRANCH 13 21 ENDBRANCH 12 16 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 25 ATOM 25 O LIG 1 -0.928 -4.516 -1.013 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 -1.202 -4.484 -1.946 0.00 0.00 +0.210 HD ENDBRANCH 6 25 BRANCH 3 27 ATOM 27 C LIG 1 -0.224 0.840 -1.415 0.00 0.00 +0.164 C BRANCH 27 28 ATOM 28 C LIG 1 0.019 0.896 -2.963 0.00 0.00 -0.011 C ATOM 29 C LIG 1 1.353 1.624 -3.250 0.00 0.00 +0.013 C ATOM 30 C LIG 1 -1.098 1.706 -3.655 0.00 0.00 +0.013 C ATOM 31 C LIG 1 0.074 -0.496 -3.614 0.00 0.00 +0.013 C ENDBRANCH 27 28 BRANCH 27 32 ATOM 32 N LIG 1 0.910 0.249 -0.701 0.00 0.00 -0.303 N ATOM 33 H LIG 1 1.402 -0.527 -1.120 0.00 0.00 +0.149 HD ATOM 34 C LIG 1 1.219 0.632 0.586 0.00 0.00 +0.216 C ATOM 35 O LIG 1 0.586 1.478 1.207 0.00 0.00 -0.276 OA BRANCH 34 36 ATOM 36 C LIG 1 2.412 -0.080 1.174 0.00 0.00 +0.124 C BRANCH 36 37 ATOM 37 C LIG 1 3.704 0.457 0.580 0.00 0.00 +0.169 C BRANCH 37 38 ATOM 38 O LIG 1 4.843 -0.138 1.203 0.00 0.00 -0.378 OA BRANCH 38 39 ATOM 39 C LIG 1 5.204 -1.427 0.689 0.00 0.00 +0.178 C BRANCH 39 40 ATOM 40 C LIG 1 6.018 -1.315 -0.599 0.00 0.00 +0.132 C BRANCH 40 41 ATOM 41 N LIG 1 7.207 -0.507 -0.413 0.00 0.00 -0.313 N ATOM 42 H LIG 1 7.239 0.114 0.389 0.00 0.00 +0.149 HD ATOM 43 C LIG 1 8.171 -0.404 -1.389 0.00 0.00 +0.217 C ATOM 44 O LIG 1 8.098 -1.010 -2.457 0.00 0.00 -0.275 OA BRANCH 43 45 ATOM 45 C LIG 1 9.301 0.566 -1.085 0.00 0.00 +0.130 C BRANCH 45 46 ATOM 46 C LIG 1 9.940 0.370 0.270 0.00 0.00 -0.039 A ATOM 47 C LIG 1 10.638 -0.812 0.557 0.00 0.00 +0.004 A ATOM 48 C LIG 1 11.224 -1.000 1.809 0.00 0.00 +0.000 A ATOM 49 C LIG 1 11.122 -0.008 2.784 0.00 0.00 +0.000 A ATOM 50 C LIG 1 10.436 1.173 2.506 0.00 0.00 +0.000 A ATOM 51 C LIG 1 9.849 1.364 1.254 0.00 0.00 +0.004 A ENDBRANCH 45 46 ENDBRANCH 43 45 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 27 32 ENDBRANCH 3 27 TORSDOF 16