REMARK Name = BDB043912 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.131 -2.221 1.965 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.389 -1.278 0.971 0.00 0.00 -0.310 N ATOM 3 H LIG 1 -0.266 -1.490 -0.010 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.149 -0.181 1.321 0.00 0.00 +0.217 C ATOM 5 O LIG 1 -1.402 0.113 2.488 0.00 0.00 -0.275 OA BRANCH 4 6 ATOM 6 C LIG 1 -1.644 0.650 0.140 0.00 0.00 +0.122 C BRANCH 6 7 ATOM 7 C LIG 1 -3.143 0.710 0.166 0.00 0.00 -0.020 C ATOM 8 C LIG 1 -3.948 0.286 -0.823 0.00 0.00 -0.008 C BRANCH 8 9 ATOM 9 C LIG 1 -5.455 0.301 -0.724 0.00 0.00 +0.103 C BRANCH 9 10 ATOM 10 N LIG 1 -5.903 1.413 -1.535 0.00 0.00 -0.275 N ATOM 11 H LIG 1 -5.370 1.726 -2.334 0.00 0.00 +0.153 HD ATOM 12 C LIG 1 -7.102 2.024 -1.339 0.00 0.00 +0.401 C ATOM 13 O LIG 1 -7.895 1.743 -0.457 0.00 0.00 -0.226 OA BRANCH 12 14 ATOM 14 O LIG 1 -7.258 2.981 -2.284 0.00 0.00 -0.445 OA BRANCH 14 15 ATOM 15 C LIG 1 -8.428 3.841 -2.280 0.00 0.00 +0.107 C ATOM 16 C LIG 1 -9.725 3.039 -2.441 0.00 0.00 +0.055 C ATOM 17 C LIG 1 -8.447 4.727 -1.029 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -8.255 4.736 -3.518 0.00 0.00 +0.055 C ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 9 10 BRANCH 9 19 ATOM 19 C LIG 1 -6.104 -1.024 -1.186 0.00 0.00 +0.061 C BRANCH 19 20 ATOM 20 C LIG 1 -5.617 -2.252 -0.450 0.00 0.00 -0.045 A ATOM 21 C LIG 1 -4.925 -3.261 -1.136 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -4.476 -4.397 -0.460 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -4.711 -4.534 0.907 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -5.402 -3.540 1.597 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -5.856 -2.404 0.923 0.00 0.00 +0.004 A ENDBRANCH 19 20 ENDBRANCH 9 19 ENDBRANCH 8 9 ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 26 ATOM 26 C LIG 1 -0.167 -3.673 1.513 0.00 0.00 +0.028 C BRANCH 26 27 ATOM 27 C LIG 1 0.568 -4.167 0.242 0.00 0.00 -0.015 C ATOM 28 C LIG 1 -0.341 -5.121 -0.544 0.00 0.00 +0.007 C ATOM 29 C LIG 1 1.876 -4.896 0.567 0.00 0.00 +0.007 C ENDBRANCH 26 27 ENDBRANCH 1 26 BRANCH 1 30 ATOM 30 C LIG 1 1.618 -1.951 2.314 0.00 0.00 +0.143 C BRANCH 30 31 ATOM 31 O LIG 1 2.083 -2.958 3.222 0.00 0.00 -0.389 OA ATOM 32 H LIG 1 1.685 -2.790 4.096 0.00 0.00 +0.210 HD ENDBRANCH 30 31 BRANCH 30 33 ATOM 33 C LIG 1 1.846 -0.570 2.940 0.00 0.00 +0.129 C BRANCH 33 36 ATOM 34 N LIG 1 3.831 -0.012 1.661 0.00 0.00 -0.304 N ATOM 35 H LIG 1 3.167 0.159 0.912 0.00 0.00 +0.149 HD ATOM 36 C LIG 1 3.310 -0.187 2.924 0.00 0.00 +0.216 C ATOM 37 O LIG 1 3.958 -0.022 3.953 0.00 0.00 -0.276 OA BRANCH 34 38 ATOM 38 C LIG 1 5.132 0.617 1.458 0.00 0.00 +0.159 C BRANCH 38 39 ATOM 39 C LIG 1 4.842 1.994 0.825 0.00 0.00 +0.234 C ATOM 40 N LIG 1 5.860 2.908 0.949 0.00 0.00 -0.310 N ATOM 41 H LIG 1 6.729 2.634 1.388 0.00 0.00 +0.149 HD ATOM 42 O LIG 1 3.796 2.219 0.216 0.00 0.00 -0.274 OA BRANCH 40 43 ATOM 43 C LIG 1 5.818 4.199 0.302 0.00 0.00 +0.139 C BRANCH 43 44 ATOM 44 C LIG 1 6.793 4.241 -0.847 0.00 0.00 -0.030 A ATOM 45 C LIG 1 6.520 3.541 -2.032 0.00 0.00 +0.005 A ATOM 46 C LIG 1 7.428 3.557 -3.090 0.00 0.00 +0.000 A ATOM 47 C LIG 1 8.615 4.279 -2.978 0.00 0.00 +0.000 A ATOM 48 C LIG 1 8.894 4.982 -1.809 0.00 0.00 +0.000 A ATOM 49 C LIG 1 7.992 4.960 -0.744 0.00 0.00 +0.005 A ENDBRANCH 43 44 ENDBRANCH 40 43 ENDBRANCH 38 39 BRANCH 38 50 ATOM 50 C LIG 1 6.003 -0.207 0.500 0.00 0.00 +0.034 C BRANCH 50 52 ATOM 51 C LIG 1 7.237 -1.562 2.276 0.00 0.00 +0.007 C ATOM 52 C LIG 1 6.368 -1.613 1.017 0.00 0.00 -0.015 C ATOM 53 C LIG 1 7.096 -2.395 -0.080 0.00 0.00 +0.007 C ENDBRANCH 50 52 ENDBRANCH 38 50 ENDBRANCH 34 38 ENDBRANCH 33 36 ENDBRANCH 30 33 ENDBRANCH 1 30 TORSDOF 21