REMARK Name = BDB004234 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.382 0.429 1.508 0.00 0.00 +0.230 C ATOM 2 N LIG 1 1.237 -0.254 1.910 0.00 0.00 -0.300 N ATOM 3 C LIG 1 0.495 0.317 3.032 0.00 0.00 +0.108 C ATOM 4 C LIG 1 -0.757 -0.479 3.394 0.00 0.00 +0.029 C ATOM 5 C LIG 1 -1.467 -0.888 2.107 0.00 0.00 +0.005 C ATOM 6 C LIG 1 -2.922 -1.387 2.294 0.00 0.00 +0.113 C ATOM 7 N LIG 1 -3.276 -0.562 1.174 0.00 0.00 -0.329 N ATOM 8 C LIG 1 -2.131 0.288 1.343 0.00 0.00 +0.113 C ATOM 9 C LIG 1 -0.588 -1.798 1.230 0.00 0.00 +0.029 C ATOM 10 C LIG 1 0.903 -1.623 1.530 0.00 0.00 +0.108 C ATOM 11 O LIG 1 2.681 1.526 1.990 0.00 0.00 -0.274 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -4.573 -0.157 0.796 0.00 0.00 +0.030 A ATOM 13 C LIG 1 -5.701 -0.891 1.176 0.00 0.00 +0.023 A ATOM 14 C LIG 1 -6.987 -0.487 0.799 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -7.183 0.659 0.013 0.00 0.00 -0.039 A ATOM 16 C LIG 1 -6.050 1.384 -0.382 0.00 0.00 +0.006 A ATOM 17 C LIG 1 -4.767 0.979 0.003 0.00 0.00 +0.023 A BRANCH 15 18 ATOM 18 C LIG 1 -8.604 1.057 -0.395 0.00 0.00 +0.063 C ATOM 19 C LIG 1 -9.080 0.494 -1.759 0.00 0.00 +0.068 C ATOM 20 C LIG 1 -8.496 1.350 -2.886 0.00 0.00 +0.238 C ATOM 21 O LIG 1 -8.949 2.708 -2.825 0.00 0.00 -0.491 OA ATOM 22 C LIG 1 -8.963 3.278 -1.581 0.00 0.00 +0.128 A ATOM 23 C LIG 1 -9.165 4.658 -1.553 0.00 0.00 +0.091 A ATOM 24 C LIG 1 -9.205 5.329 -0.336 0.00 0.00 +0.120 A ATOM 25 C LIG 1 -9.054 4.640 0.862 0.00 0.00 +0.046 A ATOM 26 C LIG 1 -8.863 3.257 0.837 0.00 0.00 +0.011 A ATOM 27 C LIG 1 -8.819 2.562 -0.384 0.00 0.00 +0.003 A BRANCH 19 28 ATOM 28 C LIG 1 -8.900 -1.006 -1.923 0.00 0.00 -0.040 A ATOM 29 C LIG 1 -7.733 -1.572 -2.460 0.00 0.00 +0.004 A ATOM 30 C LIG 1 -7.595 -2.958 -2.563 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -8.620 -3.799 -2.133 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -9.783 -3.254 -1.596 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -9.922 -1.869 -1.491 0.00 0.00 +0.004 A ENDBRANCH 19 28 BRANCH 24 34 ATOM 34 O LIG 1 -9.393 6.680 -0.357 0.00 0.00 -0.507 OA ATOM 35 H LIG 1 -9.418 7.000 0.559 0.00 0.00 +0.292 HD ENDBRANCH 24 34 ENDBRANCH 15 18 ENDBRANCH 7 12 BRANCH 1 36 ATOM 36 C LIG 1 3.281 -0.194 0.430 0.00 0.00 +0.181 C BRANCH 36 45 ATOM 37 N LIG 1 10.650 -0.383 -0.161 0.00 0.00 -0.222 N ATOM 38 C LIG 1 9.805 -1.003 -1.041 0.00 0.00 +0.255 C ATOM 39 O LIG 1 10.036 -1.427 -2.157 0.00 0.00 -0.270 OA ATOM 40 C LIG 1 8.494 -1.062 -0.397 0.00 0.00 +0.050 A ATOM 41 C LIG 1 8.611 -0.438 0.841 0.00 0.00 +0.050 A ATOM 42 C LIG 1 7.548 -0.318 1.718 0.00 0.00 +0.019 A ATOM 43 C LIG 1 6.349 -0.858 1.275 0.00 0.00 -0.028 A ATOM 44 C LIG 1 5.031 -0.919 1.981 0.00 0.00 +0.120 C ATOM 45 N LIG 1 4.035 -1.358 0.959 0.00 0.00 -0.286 NA ATOM 46 C LIG 1 4.826 -1.980 -0.141 0.00 0.00 +0.120 C ATOM 47 C LIG 1 6.229 -1.487 0.022 0.00 0.00 -0.028 A ATOM 48 C LIG 1 7.305 -1.608 -0.846 0.00 0.00 +0.019 A ATOM 49 C LIG 1 9.993 0.015 0.973 0.00 0.00 +0.255 C ATOM 50 O LIG 1 10.430 0.620 1.934 0.00 0.00 -0.270 OA BRANCH 37 57 ATOM 51 O LIG 1 15.275 0.923 -2.823 0.00 0.00 -0.275 OA ATOM 52 C LIG 1 14.309 0.629 -2.125 0.00 0.00 +0.219 C ATOM 53 N LIG 1 13.199 1.435 -2.077 0.00 0.00 -0.255 N ATOM 54 H LIG 1 13.207 2.236 -2.696 0.00 0.00 +0.158 HD ATOM 55 C LIG 1 12.017 1.206 -1.408 0.00 0.00 +0.240 C ATOM 56 O LIG 1 11.063 1.968 -1.550 0.00 0.00 -0.273 OA ATOM 57 C LIG 1 12.020 0.008 -0.452 0.00 0.00 +0.171 C ATOM 58 C LIG 1 12.886 -1.113 -1.020 0.00 0.00 +0.041 C ATOM 59 C LIG 1 14.300 -0.592 -1.233 0.00 0.00 +0.098 C ENDBRANCH 37 57 ENDBRANCH 36 45 ENDBRANCH 1 36 TORSDOF 7