REMARK Name = BDB053201 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.626 0.119 0.206 0.00 0.00 +0.127 A ATOM 2 N LIG 1 0.404 1.378 0.619 0.00 0.00 -0.200 NA ATOM 3 C LIG 1 1.458 2.181 0.771 0.00 0.00 +0.215 A ATOM 4 N LIG 1 2.720 1.845 0.516 0.00 0.00 -0.215 NA ATOM 5 C LIG 1 2.945 0.574 0.132 0.00 0.00 +0.078 A ATOM 6 C LIG 1 1.911 -0.327 -0.038 0.00 0.00 +0.072 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 4.359 0.218 -0.105 0.00 0.00 +0.003 A ATOM 8 C LIG 1 5.199 1.149 -0.779 0.00 0.00 +0.040 A ATOM 9 C LIG 1 6.524 0.728 -0.977 0.00 0.00 +0.095 A ATOM 10 C LIG 1 6.966 -0.560 -0.502 0.00 0.00 +0.041 A ATOM 11 C LIG 1 8.291 -0.674 -0.830 0.00 0.00 +0.119 A ATOM 12 N LIG 1 8.578 0.496 -1.485 0.00 0.00 -0.263 N ATOM 13 H LIG 1 9.463 0.766 -1.895 0.00 0.00 +0.190 HD ATOM 14 C LIG 1 6.202 -1.506 0.170 0.00 0.00 +0.014 A ATOM 15 N LIG 1 7.546 1.359 -1.581 0.00 0.00 -0.172 NA ATOM 16 C LIG 1 4.874 -1.055 0.348 0.00 0.00 +0.011 A BRANCH 11 17 ATOM 17 N LIG 1 9.220 -1.637 -0.638 0.00 0.00 -0.343 N ATOM 18 H LIG 1 9.026 -2.388 0.021 0.00 0.00 +0.144 HD ATOM 19 H LIG 1 10.215 -1.440 -0.714 0.00 0.00 +0.144 HD ENDBRANCH 11 17 ENDBRANCH 5 7 BRANCH 1 22 ATOM 20 C LIG 1 -0.972 -0.259 -2.363 0.00 0.00 +0.028 C ATOM 21 C LIG 1 -0.614 -1.325 -1.321 0.00 0.00 +0.072 C ATOM 22 N LIG 1 -0.464 -0.759 0.039 0.00 0.00 -0.312 N ATOM 23 C LIG 1 -1.698 -0.288 0.695 0.00 0.00 +0.119 C ATOM 24 C LIG 1 -2.741 -1.409 0.730 0.00 0.00 +0.093 C ATOM 25 C LIG 1 -2.982 -2.010 -0.658 0.00 0.00 +0.016 C ATOM 26 C LIG 1 -1.660 -2.454 -1.281 0.00 0.00 +0.023 C BRANCH 24 27 ATOM 27 C LIG 1 -4.034 -0.927 1.380 0.00 0.00 +0.222 C ATOM 28 N LIG 1 -4.689 0.074 0.683 0.00 0.00 -0.285 N ATOM 29 H LIG 1 -4.270 0.390 -0.181 0.00 0.00 +0.155 HD ATOM 30 O LIG 1 -4.410 -1.434 2.434 0.00 0.00 -0.275 OA BRANCH 28 31 ATOM 31 C LIG 1 -5.895 0.720 1.032 0.00 0.00 +0.033 A ATOM 32 C LIG 1 -6.364 1.708 0.156 0.00 0.00 +0.023 A ATOM 33 C LIG 1 -7.550 2.397 0.424 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -8.279 2.106 1.573 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -7.821 1.126 2.450 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -6.634 0.436 2.181 0.00 0.00 +0.023 A ENDBRANCH 28 31 ENDBRANCH 24 27 ENDBRANCH 1 22 BRANCH 3 37 ATOM 37 N LIG 1 1.219 3.478 1.173 0.00 0.00 -0.327 N ATOM 38 H LIG 1 0.278 3.751 0.929 0.00 0.00 +0.145 HD ATOM 39 H LIG 1 1.976 4.075 0.874 0.00 0.00 +0.145 HD ENDBRANCH 3 37 TORSDOF 6