REMARK Name = BDB051012 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.543 0.047 -2.125 0.00 0.00 -0.215 N ATOM 2 C LIG 1 1.507 0.810 -1.524 0.00 0.00 +0.251 C ATOM 3 O LIG 1 1.312 1.759 -0.776 0.00 0.00 -0.272 OA ATOM 4 C LIG 1 2.870 0.240 -1.938 0.00 0.00 +0.138 C ATOM 5 C LIG 1 3.675 -0.289 -0.785 0.00 0.00 -0.012 A ATOM 6 C LIG 1 4.726 0.588 -0.485 0.00 0.00 -0.041 A ATOM 7 C LIG 1 5.600 0.334 0.562 0.00 0.00 +0.017 A ATOM 8 C LIG 1 5.413 -0.834 1.316 0.00 0.00 +0.037 A ATOM 9 C LIG 1 4.364 -1.721 1.004 0.00 0.00 +0.013 A ATOM 10 C LIG 1 4.699 1.786 -1.385 0.00 0.00 +0.038 C ATOM 11 C LIG 1 3.481 -1.446 -0.043 0.00 0.00 +0.007 A ATOM 12 C LIG 1 3.811 1.294 -2.539 0.00 0.00 +0.045 C ATOM 13 N LIG 1 2.470 -0.769 -2.880 0.00 0.00 -0.281 N ATOM 14 H LIG 1 3.063 -1.521 -3.204 0.00 0.00 +0.152 HD ATOM 15 C LIG 1 1.103 -0.939 -2.876 0.00 0.00 +0.310 C ATOM 16 O LIG 1 0.527 -1.843 -3.458 0.00 0.00 -0.252 OA ENDROOT BRANCH 8 17 ATOM 17 C LIG 1 6.310 -1.182 2.450 0.00 0.00 +0.242 C ATOM 18 O LIG 1 6.453 -2.337 2.831 0.00 0.00 -0.270 OA ATOM 19 N LIG 1 6.947 -0.151 3.085 0.00 0.00 -0.325 N ATOM 20 H LIG 1 7.431 -0.401 3.938 0.00 0.00 +0.145 HD ATOM 21 H LIG 1 6.615 0.799 3.007 0.00 0.00 +0.145 HD ENDBRANCH 8 17 BRANCH 1 22 ATOM 22 C LIG 1 -0.865 0.132 -1.814 0.00 0.00 +0.213 C BRANCH 22 24 ATOM 23 N LIG 1 -2.424 -0.579 0.026 0.00 0.00 -0.293 N ATOM 24 C LIG 1 -1.148 -0.684 -0.540 0.00 0.00 +0.234 C ATOM 25 O LIG 1 -0.276 -1.405 -0.046 0.00 0.00 -0.274 OA BRANCH 23 27 ATOM 26 C LIG 1 -3.510 -0.665 2.289 0.00 0.00 +0.028 C ATOM 27 C LIG 1 -2.729 -1.415 1.208 0.00 0.00 +0.076 C BRANCH 27 28 ATOM 28 C LIG 1 -3.350 -2.712 0.730 0.00 0.00 +0.009 C ATOM 29 C LIG 1 -4.012 -3.690 1.672 0.00 0.00 +0.005 C ATOM 30 C LIG 1 -4.840 -2.956 0.653 0.00 0.00 +0.005 C ENDBRANCH 27 28 ENDBRANCH 23 27 BRANCH 23 31 ATOM 31 C LIG 1 -3.519 0.159 -0.611 0.00 0.00 +0.143 C BRANCH 31 32 ATOM 32 C LIG 1 -3.657 1.609 -0.196 0.00 0.00 -0.030 A ATOM 33 C LIG 1 -2.663 2.315 0.498 0.00 0.00 +0.005 A ATOM 34 C LIG 1 -2.839 3.661 0.827 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -4.008 4.324 0.464 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -5.003 3.642 -0.230 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -4.828 2.296 -0.560 0.00 0.00 +0.005 A ENDBRANCH 31 32 ENDBRANCH 23 31 ENDBRANCH 22 24 ENDBRANCH 1 22 TORSDOF 7