REMARK Name = BDB010689 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.763 -1.721 -0.213 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -0.463 -1.214 -0.170 0.00 0.00 +0.129 A ATOM 3 C LIG 1 0.556 -1.976 0.381 0.00 0.00 +0.185 A ATOM 4 N LIG 1 1.766 -1.362 0.279 0.00 0.00 -0.194 NA ATOM 5 C LIG 1 1.535 -0.231 -0.342 0.00 0.00 +0.201 A ATOM 6 N LIG 1 0.389 -3.191 0.924 0.00 0.00 -0.203 NA ATOM 7 C LIG 1 -0.884 -3.598 0.856 0.00 0.00 +0.203 A ATOM 8 N LIG 1 0.179 -0.057 -0.565 0.00 0.00 -0.307 N ATOM 9 N LIG 1 -1.933 -2.945 0.323 0.00 0.00 -0.208 NA ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 -1.151 -4.933 1.435 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -0.132 -5.634 1.961 0.00 0.00 -0.269 N ATOM 12 H LIG 1 0.834 -5.354 2.017 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -0.644 -6.786 2.411 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -0.023 -7.684 2.957 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -1.993 -6.792 2.154 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -2.287 -5.547 1.509 0.00 0.00 -0.051 NA ENDBRANCH 7 10 BRANCH 5 17 ATOM 17 N LIG 1 2.466 0.683 -0.751 0.00 0.00 -0.291 N ATOM 18 C LIG 1 3.702 0.738 0.109 0.00 0.00 +0.122 C ATOM 19 C LIG 1 4.927 1.283 -0.682 0.00 0.00 +0.136 C ATOM 20 N LIG 1 5.274 0.420 -1.876 0.00 0.00 -0.178 NA ATOM 21 C LIG 1 4.055 -0.225 -2.471 0.00 0.00 +0.128 C ATOM 22 C LIG 1 2.787 0.606 -2.202 0.00 0.00 +0.125 C BRANCH 18 23 ATOM 23 C LIG 1 3.423 1.581 1.348 0.00 0.00 -0.026 A ATOM 24 C LIG 1 3.261 0.948 2.591 0.00 0.00 +0.005 A ATOM 25 C LIG 1 3.008 1.691 3.745 0.00 0.00 +0.000 A ATOM 26 C LIG 1 2.909 3.079 3.673 0.00 0.00 +0.000 A ATOM 27 C LIG 1 3.054 3.722 2.446 0.00 0.00 +0.000 A ATOM 28 C LIG 1 3.302 2.979 1.290 0.00 0.00 +0.005 A ENDBRANCH 18 23 BRANCH 20 29 ATOM 29 S LIG 1 6.595 -0.616 -1.595 0.00 0.00 +0.029 S ATOM 30 O LIG 1 7.702 0.204 -1.152 0.00 0.00 -0.158 OA ATOM 31 O LIG 1 6.121 -1.724 -0.797 0.00 0.00 -0.158 OA ATOM 32 C LIG 1 6.974 -1.202 -3.233 0.00 0.00 +0.215 C ENDBRANCH 20 29 ENDBRANCH 5 17 BRANCH 1 33 ATOM 33 N LIG 1 -2.829 -1.063 -0.797 0.00 0.00 -0.324 N ATOM 34 H LIG 1 -2.736 -0.060 -0.836 0.00 0.00 +0.148 HD BRANCH 33 36 ATOM 35 C LIG 1 -4.664 -1.396 0.837 0.00 0.00 +0.028 C ATOM 36 C LIG 1 -4.220 -1.497 -0.621 0.00 0.00 +0.072 C BRANCH 36 37 ATOM 37 C LIG 1 -4.522 -2.880 -1.199 0.00 0.00 +0.009 C ATOM 38 C LIG 1 -4.226 -3.081 -2.712 0.00 0.00 +0.005 C ATOM 39 C LIG 1 -5.489 -3.965 -2.767 0.00 0.00 +0.001 C ATOM 40 C LIG 1 -6.009 -3.171 -1.552 0.00 0.00 +0.005 C ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 1 33 BRANCH 8 41 ATOM 41 C LIG 1 -0.444 1.137 -1.107 0.00 0.00 +0.128 C BRANCH 41 42 ATOM 42 C LIG 1 -1.213 1.972 -0.063 0.00 0.00 +0.009 C ATOM 43 C LIG 1 -2.089 3.014 -0.776 0.00 0.00 +0.005 C ATOM 44 C LIG 1 -2.844 3.898 0.215 0.00 0.00 +0.003 C ATOM 45 C LIG 1 -1.892 4.582 1.203 0.00 0.00 -0.014 C ATOM 46 C LIG 1 -2.673 5.421 2.213 0.00 0.00 +0.007 C ATOM 47 C LIG 1 -1.019 3.546 1.919 0.00 0.00 +0.003 C ATOM 48 C LIG 1 -0.265 2.661 0.928 0.00 0.00 +0.005 C ENDBRANCH 41 42 ENDBRANCH 8 41 TORSDOF 9