REMARK Name = BDB060590 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.072 -1.802 -0.904 0.00 0.00 +0.216 C ATOM 2 N LIG 1 1.266 -1.443 -0.755 0.00 0.00 -0.301 N ATOM 3 C LIG 1 1.721 -0.187 -0.162 0.00 0.00 +0.108 C ATOM 4 C LIG 1 2.084 -0.415 1.308 0.00 0.00 +0.022 C ATOM 5 C LIG 1 3.103 -1.565 1.497 0.00 0.00 -0.007 C ATOM 6 C LIG 1 2.632 -2.819 0.728 0.00 0.00 +0.022 C ATOM 7 C LIG 1 2.266 -2.506 -0.724 0.00 0.00 +0.108 C ATOM 8 O LIG 1 -0.415 -2.962 -1.140 0.00 0.00 -0.276 OA ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 -1.103 -0.695 -0.776 0.00 0.00 +0.105 C BRANCH 9 10 ATOM 10 C LIG 1 -2.520 -1.234 -0.956 0.00 0.00 +0.105 C BRANCH 10 15 ATOM 11 N LIG 1 -7.483 -1.553 -0.035 0.00 0.00 -0.296 NA ATOM 12 C LIG 1 -6.836 -2.104 -1.229 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -5.307 -1.932 -1.146 0.00 0.00 +0.123 C ATOM 14 N LIG 1 -4.891 -0.564 -0.824 0.00 0.00 -0.299 N ATOM 15 C LIG 1 -3.568 -0.151 -0.773 0.00 0.00 +0.216 C ATOM 16 O LIG 1 -3.249 1.024 -0.591 0.00 0.00 -0.276 OA ATOM 17 C LIG 1 -5.965 0.411 -0.650 0.00 0.00 +0.123 C ATOM 18 C LIG 1 -7.149 -0.134 0.185 0.00 0.00 +0.103 C BRANCH 11 22 ATOM 19 C LIG 1 -11.690 -0.840 0.622 0.00 0.00 +0.072 C ATOM 20 C LIG 1 -10.493 -0.496 1.524 0.00 0.00 +0.024 C ATOM 21 C LIG 1 -9.445 -1.605 1.536 0.00 0.00 +0.021 C ATOM 22 C LIG 1 -8.891 -1.935 0.130 0.00 0.00 +0.057 C ATOM 23 C LIG 1 -9.820 -1.439 -0.998 0.00 0.00 +0.021 C ATOM 24 C LIG 1 -11.282 -1.660 -0.618 0.00 0.00 +0.024 C BRANCH 19 25 ATOM 25 N LIG 1 -12.346 0.396 0.206 0.00 0.00 -0.324 N ATOM 26 H LIG 1 -12.487 0.492 -0.791 0.00 0.00 +0.148 HD BRANCH 25 34 ATOM 27 C LIG 1 -14.146 2.860 -0.701 0.00 0.00 -0.015 A ATOM 28 C LIG 1 -14.096 2.126 0.484 0.00 0.00 +0.108 A ATOM 29 N LIG 1 -15.056 2.610 1.329 0.00 0.00 -0.235 N ATOM 30 N LIG 1 -15.251 2.208 2.593 0.00 0.00 -0.155 NA ATOM 31 C LIG 1 -14.436 1.276 2.970 0.00 0.00 +0.245 A ATOM 32 N LIG 1 -13.468 0.671 2.213 0.00 0.00 -0.217 NA ATOM 33 C LIG 1 -15.788 3.571 0.694 0.00 0.00 +0.113 A ATOM 34 C LIG 1 -13.281 1.048 0.982 0.00 0.00 +0.147 A ATOM 35 C LIG 1 -15.258 3.749 -0.562 0.00 0.00 +0.026 A BRANCH 27 37 ATOM 36 C LIG 1 -12.964 4.136 -2.542 0.00 0.00 +0.012 C ATOM 37 C LIG 1 -13.245 2.769 -1.907 0.00 0.00 +0.015 C ATOM 38 C LIG 1 -13.815 1.813 -2.956 0.00 0.00 +0.012 C ENDBRANCH 27 37 ENDBRANCH 25 34 ENDBRANCH 19 25 ENDBRANCH 11 22 ENDBRANCH 10 15 ENDBRANCH 9 10 ENDBRANCH 1 9 BRANCH 5 39 ATOM 39 C LIG 1 4.531 -1.098 1.119 0.00 0.00 +0.019 C BRANCH 39 40 ATOM 40 C LIG 1 5.608 -2.156 1.418 0.00 0.00 +0.085 C BRANCH 40 41 ATOM 41 N LIG 1 7.008 -1.731 1.320 0.00 0.00 -0.299 NA ATOM 42 C LIG 1 7.423 -0.822 2.404 0.00 0.00 +0.103 C ATOM 43 C LIG 1 8.939 -0.509 2.355 0.00 0.00 +0.120 C ATOM 44 N LIG 1 9.329 0.035 1.026 0.00 0.00 -0.327 N ATOM 45 C LIG 1 8.880 -0.843 -0.083 0.00 0.00 +0.120 C ATOM 46 C LIG 1 7.364 -1.135 0.019 0.00 0.00 +0.103 C BRANCH 44 47 ATOM 47 C LIG 1 10.648 0.523 0.981 0.00 0.00 +0.031 A ATOM 48 C LIG 1 11.615 0.039 0.083 0.00 0.00 +0.037 A ATOM 49 C LIG 1 12.887 0.583 0.123 0.00 0.00 +0.051 A ATOM 50 C LIG 1 14.071 0.262 -0.669 0.00 0.00 +0.255 C ATOM 51 N LIG 1 15.084 1.055 -0.201 0.00 0.00 -0.222 N ATOM 52 C LIG 1 14.643 1.905 0.776 0.00 0.00 +0.254 C ATOM 53 O LIG 1 15.255 2.772 1.372 0.00 0.00 -0.270 OA ATOM 54 O LIG 1 14.099 -0.569 -1.558 0.00 0.00 -0.270 OA ATOM 55 C LIG 1 13.234 1.587 1.002 0.00 0.00 +0.050 A ATOM 56 C LIG 1 12.320 2.119 1.883 0.00 0.00 +0.015 A ATOM 57 C LIG 1 11.026 1.579 1.859 0.00 0.00 +0.024 A BRANCH 51 58 ATOM 58 C LIG 1 16.398 1.098 -0.821 0.00 0.00 +0.171 C ATOM 59 C LIG 1 16.488 2.307 -1.758 0.00 0.00 +0.240 C ATOM 60 O LIG 1 15.512 2.872 -2.248 0.00 0.00 -0.273 OA ATOM 61 N LIG 1 17.766 2.702 -2.092 0.00 0.00 -0.255 N ATOM 62 H LIG 1 17.834 3.469 -2.747 0.00 0.00 +0.158 HD ATOM 63 C LIG 1 18.956 2.220 -1.603 0.00 0.00 +0.219 C ATOM 64 O LIG 1 20.027 2.658 -2.009 0.00 0.00 -0.275 OA ATOM 65 C LIG 1 18.870 1.084 -0.608 0.00 0.00 +0.098 C ATOM 66 C LIG 1 17.561 1.120 0.168 0.00 0.00 +0.041 C ENDBRANCH 51 58 ENDBRANCH 44 47 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 5 39 TORSDOF 12