REMARK Name = BDB020903 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.756 -0.973 -2.731 0.00 0.00 +0.233 C ATOM 2 N LIG 1 -0.434 -0.555 -2.106 0.00 0.00 -0.299 N ATOM 3 C LIG 1 -0.683 -0.736 -0.667 0.00 0.00 +0.122 C ATOM 4 C LIG 1 -2.154 -0.595 -0.254 0.00 0.00 +0.112 C ATOM 5 C LIG 1 -2.705 0.717 -0.841 0.00 0.00 +0.089 C ATOM 6 C LIG 1 -2.611 0.668 -2.365 0.00 0.00 +0.042 C ATOM 7 C LIG 1 -1.155 0.518 -2.791 0.00 0.00 +0.109 C ATOM 8 O LIG 1 1.009 -0.630 -3.891 0.00 0.00 -0.274 OA ENDROOT BRANCH 5 9 ATOM 9 N LIG 1 -4.055 1.057 -0.388 0.00 0.00 -0.296 N ATOM 10 H LIG 1 -4.641 1.524 -1.066 0.00 0.00 +0.151 HD ATOM 11 C LIG 1 -4.258 1.502 0.898 0.00 0.00 +0.302 C ATOM 12 N LIG 1 -5.555 1.878 1.186 0.00 0.00 -0.286 N ATOM 13 C LIG 1 -6.706 1.667 0.299 0.00 0.00 +0.110 C ATOM 14 C LIG 1 -8.037 1.645 1.050 0.00 0.00 +0.026 C ATOM 15 C LIG 1 -8.231 2.909 1.862 0.00 0.00 -0.026 C ATOM 16 C LIG 1 -9.296 3.897 1.421 0.00 0.00 +0.007 C ATOM 17 C LIG 1 -9.527 3.052 2.639 0.00 0.00 +0.007 C ATOM 18 C LIG 1 -6.957 3.482 2.460 0.00 0.00 +0.026 C ATOM 19 C LIG 1 -5.834 2.443 2.508 0.00 0.00 +0.110 C ATOM 20 O LIG 1 -3.346 1.539 1.719 0.00 0.00 -0.253 OA ENDBRANCH 5 9 BRANCH 4 21 ATOM 21 C LIG 1 -2.944 -1.844 -0.659 0.00 0.00 +0.220 C ATOM 22 N LIG 1 -4.272 -1.820 -0.311 0.00 0.00 -0.310 N ATOM 23 H LIG 1 -4.604 -1.063 0.277 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 -2.443 -2.814 -1.219 0.00 0.00 -0.275 OA BRANCH 22 25 ATOM 25 C LIG 1 -5.121 -2.969 -0.512 0.00 0.00 +0.146 C BRANCH 25 26 ATOM 26 C LIG 1 -6.544 -2.531 -0.392 0.00 0.00 +0.007 A ATOM 27 S LIG 1 -7.333 -2.566 1.129 0.00 0.00 -0.100 S ATOM 28 C LIG 1 -8.792 -1.977 0.458 0.00 0.00 +0.045 A ATOM 29 C LIG 1 -8.680 -1.740 -0.894 0.00 0.00 +0.008 A ATOM 30 C LIG 1 -7.384 -2.066 -1.387 0.00 0.00 +0.013 A ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 4 21 BRANCH 1 31 ATOM 31 C LIG 1 1.732 -1.883 -1.921 0.00 0.00 +0.141 C BRANCH 31 32 ATOM 32 N LIG 1 3.120 -1.726 -2.416 0.00 0.00 -0.303 NA ATOM 33 H LIG 1 3.624 -2.608 -2.357 0.00 0.00 +0.123 HD BRANCH 32 34 ATOM 34 C LIG 1 3.917 -0.658 -1.796 0.00 0.00 +0.054 C ATOM 35 C LIG 1 3.242 0.715 -1.724 0.00 0.00 +0.019 C ATOM 36 C LIG 1 4.183 1.819 -1.222 0.00 0.00 +0.010 C ATOM 37 C LIG 1 5.254 1.344 -0.203 0.00 0.00 -0.015 C ATOM 38 C LIG 1 5.581 2.479 0.805 0.00 0.00 +0.091 C ATOM 39 N LIG 1 7.019 2.750 0.659 0.00 0.00 -0.298 NA ATOM 40 C LIG 1 7.359 2.413 -0.721 0.00 0.00 +0.085 C ATOM 41 C LIG 1 6.611 1.105 -0.904 0.00 0.00 +0.023 C ATOM 42 C LIG 1 4.769 0.075 0.519 0.00 0.00 +0.010 C ATOM 43 C LIG 1 4.472 -1.094 -0.425 0.00 0.00 +0.019 C BRANCH 39 44 ATOM 44 C LIG 1 7.355 4.131 1.018 0.00 0.00 +0.119 C BRANCH 44 45 ATOM 45 C LIG 1 8.847 4.391 1.051 0.00 0.00 -0.033 A ATOM 46 C LIG 1 9.451 5.231 0.105 0.00 0.00 +0.005 A ATOM 47 C LIG 1 10.826 5.468 0.146 0.00 0.00 +0.000 A ATOM 48 C LIG 1 11.609 4.869 1.132 0.00 0.00 +0.000 A ATOM 49 C LIG 1 11.023 4.024 2.073 0.00 0.00 +0.000 A ATOM 50 C LIG 1 9.648 3.785 2.032 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 1.250 -3.342 -2.048 0.00 0.00 +0.028 C BRANCH 51 52 ATOM 52 C LIG 1 1.959 -4.291 -1.072 0.00 0.00 +0.003 C BRANCH 52 53 ATOM 53 C LIG 1 1.309 -5.677 -1.007 0.00 0.00 +0.015 C BRANCH 53 54 ATOM 54 C LIG 1 -0.052 -5.713 -0.290 0.00 0.00 +0.084 C BRANCH 54 56 ATOM 55 C LIG 1 0.715 -6.129 1.984 0.00 0.00 +0.104 C ATOM 56 N LIG 1 -0.016 -5.217 1.100 0.00 0.00 -0.308 NA ATOM 57 C LIG 1 -1.383 -5.042 1.597 0.00 0.00 +0.104 C ENDBRANCH 54 56 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 31 51 ENDBRANCH 1 31 TORSDOF 14