REMARK Name = BDB050916 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.593 0.583 -0.686 0.00 0.00 +0.159 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -2.453 -0.749 0.195 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -2.158 -0.437 1.113 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -1.790 -0.348 -0.937 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -2.120 -0.682 -2.074 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.486 -1.784 0.170 0.00 0.00 +0.163 C BRANCH 6 9 ATOM 7 N LIG 1 -5.770 -2.027 1.056 0.00 0.00 -0.303 N ATOM 8 H LIG 1 -5.750 -2.902 0.541 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 -4.565 -1.367 1.187 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -4.353 -0.521 2.058 0.00 0.00 -0.274 OA BRANCH 7 12 ATOM 11 C LIG 1 -8.160 -2.116 1.590 0.00 0.00 +0.038 C ATOM 12 C LIG 1 -6.747 -1.989 2.141 0.00 0.00 +0.156 C BRANCH 12 13 ATOM 13 C LIG 1 -6.432 -3.160 3.091 0.00 0.00 +0.231 C ATOM 14 O LIG 1 -5.652 -4.066 2.807 0.00 0.00 -0.274 OA ATOM 15 N LIG 1 -7.105 -3.170 4.278 0.00 0.00 -0.328 N ATOM 16 H LIG 1 -7.556 -2.344 4.649 0.00 0.00 +0.145 HD ATOM 17 H LIG 1 -6.850 -3.897 4.937 0.00 0.00 +0.145 HD ENDBRANCH 12 13 ENDBRANCH 7 12 ENDBRANCH 6 9 BRANCH 6 18 ATOM 18 C LIG 1 -2.920 -3.164 0.562 0.00 0.00 +0.067 C BRANCH 18 19 ATOM 19 C LIG 1 -1.774 -3.623 -0.309 0.00 0.00 -0.045 A ATOM 20 C LIG 1 -2.011 -4.109 -1.602 0.00 0.00 +0.004 A ATOM 21 C LIG 1 -0.947 -4.500 -2.416 0.00 0.00 +0.000 A ATOM 22 C LIG 1 0.362 -4.408 -1.948 0.00 0.00 +0.000 A ATOM 23 C LIG 1 0.610 -3.925 -0.665 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -0.452 -3.539 0.153 0.00 0.00 +0.004 A ENDBRANCH 18 19 ENDBRANCH 6 18 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 25 ATOM 25 N LIG 1 0.375 0.322 -1.750 0.00 0.00 -0.302 N ATOM 26 H LIG 1 0.069 -0.353 -2.447 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 1.707 0.616 -1.584 0.00 0.00 +0.236 C ATOM 28 O LIG 1 2.080 1.350 -0.662 0.00 0.00 -0.274 OA BRANCH 27 29 ATOM 29 CA LIG 1 2.690 0.107 -2.667 0.00 0.00 +0.184 C BRANCH 29 30 ATOM 30 N LIG 1 4.043 0.050 -2.084 0.00 0.00 -0.302 N ATOM 31 H LIG 1 4.537 0.931 -2.034 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 4.383 -0.897 -1.138 0.00 0.00 +0.217 C ATOM 33 O LIG 1 3.638 -1.821 -0.834 0.00 0.00 -0.275 OA BRANCH 32 34 ATOM 34 C LIG 1 5.763 -0.676 -0.513 0.00 0.00 +0.075 C ATOM 35 C LIG 1 6.881 -0.811 -1.567 0.00 0.00 +0.013 C ATOM 36 C LIG 1 7.569 -2.171 -1.506 0.00 0.00 +0.001 C ATOM 37 C LIG 1 8.210 -2.429 -0.142 0.00 0.00 +0.000 C ATOM 38 C LIG 1 7.460 -1.769 1.015 0.00 0.00 +0.001 C ATOM 39 C LIG 1 5.980 -1.597 0.701 0.00 0.00 +0.013 C ENDBRANCH 32 34 ENDBRANCH 29 30 BRANCH 29 40 ATOM 40 C LIG 1 2.286 -1.187 -3.383 0.00 0.00 +0.187 C BRANCH 40 41 ATOM 41 O LIG 1 3.286 -1.572 -4.327 0.00 0.00 -0.393 OA ATOM 42 H LIG 1 4.081 -1.784 -3.803 0.00 0.00 +0.209 HD ENDBRANCH 40 41 ENDBRANCH 29 40 ENDBRANCH 27 29 ENDBRANCH 1 25 BRANCH 1 43 ATOM 43 C LIG 1 -1.024 2.057 -0.678 0.00 0.00 +0.032 C BRANCH 43 44 ATOM 44 C LIG 1 -1.688 2.473 0.638 0.00 0.00 +0.000 C BRANCH 44 45 ATOM 45 C LIG 1 -1.933 3.985 0.740 0.00 0.00 -0.018 C BRANCH 45 46 ATOM 46 C LIG 1 -0.631 4.773 0.916 0.00 0.00 -0.076 C BRANCH 46 47 ATOM 47 N LIG 1 -0.846 6.285 1.128 0.00 0.00 +0.374 N ATOM 48 C LIG 1 -1.557 6.920 -0.061 0.00 0.00 -0.093 C ATOM 49 C LIG 1 0.538 6.932 1.260 0.00 0.00 -0.093 C ATOM 50 C LIG 1 -1.626 6.569 2.405 0.00 0.00 -0.093 C ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 1 43 TORSDOF 18