REMARK Name = BDB063619 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.150 -0.265 1.957 0.00 0.00 +0.018 A ATOM 2 C LIG 1 -0.826 -0.194 1.518 0.00 0.00 +0.121 A ATOM 3 N LIG 1 0.223 0.281 2.241 0.00 0.00 -0.250 NA ATOM 4 C LIG 1 -0.051 0.734 3.490 0.00 0.00 +0.125 A ATOM 5 C LIG 1 -1.326 0.689 4.043 0.00 0.00 +0.033 A ATOM 6 C LIG 1 -2.374 0.195 3.265 0.00 0.00 +0.014 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -6.608 -2.095 -1.089 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -5.489 -1.644 -0.335 0.00 0.00 +0.009 A ATOM 9 C LIG 1 -4.202 -2.128 -0.652 0.00 0.00 -0.014 A ATOM 10 C LIG 1 -3.091 -1.690 0.088 0.00 0.00 +0.037 A ATOM 11 C LIG 1 -3.257 -0.773 1.124 0.00 0.00 +0.073 A ATOM 12 N LIG 1 -4.482 -0.292 1.442 0.00 0.00 -0.254 NA ATOM 13 C LIG 1 -4.048 -3.046 -1.705 0.00 0.00 +0.008 A ATOM 14 C LIG 1 -5.149 -3.485 -2.440 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -5.548 -0.730 0.725 0.00 0.00 +0.120 A ATOM 16 C LIG 1 -6.423 -3.012 -2.134 0.00 0.00 +0.011 A BRANCH 7 22 ATOM 17 C LIG 1 -10.682 2.201 -4.944 0.00 0.00 +0.109 C ATOM 18 C LIG 1 -9.551 1.303 -4.514 0.00 0.00 +0.213 C ATOM 19 N LIG 1 -9.773 0.474 -3.423 0.00 0.00 -0.297 N ATOM 20 C LIG 1 -8.660 -0.423 -3.054 0.00 0.00 +0.146 C ATOM 21 C LIG 1 -8.840 -0.914 -1.660 0.00 0.00 +0.018 A ATOM 22 C LIG 1 -7.963 -1.630 -0.805 0.00 0.00 +0.098 A ATOM 23 N LIG 1 -8.540 -1.858 0.386 0.00 0.00 -0.170 NA ATOM 24 N LIG 1 -9.752 -1.272 0.309 0.00 0.00 -0.264 N ATOM 25 C LIG 1 -9.984 -0.723 -0.915 0.00 0.00 +0.046 A ATOM 26 C LIG 1 -11.188 -0.001 -1.391 0.00 0.00 +0.074 C ATOM 27 C LIG 1 -11.122 0.115 -2.929 0.00 0.00 +0.114 C ATOM 28 O LIG 1 -8.478 1.329 -5.119 0.00 0.00 -0.276 OA BRANCH 24 29 ATOM 29 C LIG 1 -10.628 -1.268 1.473 0.00 0.00 +0.112 C ATOM 30 C LIG 1 -11.257 -2.648 1.711 0.00 0.00 +0.055 C ATOM 31 C LIG 1 -11.622 -2.847 3.177 0.00 0.00 +0.162 C ATOM 32 O LIG 1 -12.008 -1.600 3.747 0.00 0.00 -0.380 OA ATOM 33 C LIG 1 -10.901 -0.708 3.904 0.00 0.00 +0.162 C ATOM 34 C LIG 1 -9.923 -0.762 2.734 0.00 0.00 +0.055 C ENDBRANCH 24 29 ENDBRANCH 7 22 ENDBRANCH 1 11 BRANCH 4 35 ATOM 35 C LIG 1 1.061 1.288 4.330 0.00 0.00 +0.262 C ATOM 36 N LIG 1 2.230 1.768 3.781 0.00 0.00 -0.310 N ATOM 37 H LIG 1 2.909 2.015 4.489 0.00 0.00 +0.149 HD ATOM 38 O LIG 1 0.927 1.352 5.554 0.00 0.00 -0.269 OA BRANCH 36 39 ATOM 39 C LIG 1 2.656 1.781 2.394 0.00 0.00 +0.104 C BRANCH 39 40 ATOM 40 C LIG 1 3.752 2.823 2.180 0.00 0.00 +0.019 C BRANCH 40 41 ATOM 41 C LIG 1 4.301 2.820 0.753 0.00 0.00 +0.002 C BRANCH 41 42 ATOM 42 C LIG 1 5.310 1.704 0.454 0.00 0.00 +0.000 C BRANCH 42 43 ATOM 43 C LIG 1 6.600 1.734 1.285 0.00 0.00 +0.002 C BRANCH 43 44 ATOM 44 C LIG 1 7.348 3.075 1.314 0.00 0.00 +0.019 C BRANCH 44 45 ATOM 45 C LIG 1 7.741 3.631 -0.058 0.00 0.00 +0.101 C BRANCH 45 46 ATOM 46 N LIG 1 8.725 2.794 -0.729 0.00 0.00 -0.343 N ATOM 47 H LIG 1 8.377 1.858 -0.963 0.00 0.00 +0.146 HD BRANCH 46 48 ATOM 48 C LIG 1 10.062 2.785 -0.343 0.00 0.00 +0.040 A ATOM 49 C LIG 1 10.858 1.658 -0.517 0.00 0.00 +0.070 A ATOM 50 C LIG 1 10.511 0.317 -1.000 0.00 0.00 +0.256 C ATOM 51 N LIG 1 11.649 -0.442 -0.927 0.00 0.00 -0.222 N ATOM 52 C LIG 1 12.714 0.297 -0.491 0.00 0.00 +0.255 C ATOM 53 O LIG 1 13.871 -0.048 -0.336 0.00 0.00 -0.270 OA ATOM 54 O LIG 1 9.399 -0.012 -1.377 0.00 0.00 -0.269 OA ATOM 55 C LIG 1 12.208 1.637 -0.203 0.00 0.00 +0.051 A ATOM 56 C LIG 1 12.869 2.741 0.294 0.00 0.00 +0.014 A ATOM 57 C LIG 1 12.113 3.899 0.466 0.00 0.00 +0.003 A ATOM 58 C LIG 1 10.735 3.918 0.145 0.00 0.00 +0.024 A BRANCH 51 59 ATOM 59 C LIG 1 11.788 -1.805 -1.415 0.00 0.00 +0.171 C ATOM 60 C LIG 1 11.864 -1.801 -2.944 0.00 0.00 +0.240 C ATOM 61 O LIG 1 12.218 -0.832 -3.613 0.00 0.00 -0.273 OA ATOM 62 N LIG 1 11.578 -3.002 -3.557 0.00 0.00 -0.255 N ATOM 63 H LIG 1 11.667 -3.015 -4.564 0.00 0.00 +0.158 HD ATOM 64 C LIG 1 11.140 -4.165 -2.974 0.00 0.00 +0.219 C ATOM 65 O LIG 1 10.948 -5.178 -3.643 0.00 0.00 -0.275 OA ATOM 66 C LIG 1 10.987 -4.154 -1.469 0.00 0.00 +0.098 C ATOM 67 C LIG 1 10.686 -2.754 -0.952 0.00 0.00 +0.041 C ENDBRANCH 51 59 ENDBRANCH 46 48 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 4 35 TORSDOF 14