REMARK Name = BDB050636 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.147 -1.043 1.080 0.00 0.00 +0.252 C ATOM 2 N LIG 1 0.806 -1.792 0.373 0.00 0.00 -0.293 N ATOM 3 O LIG 1 0.109 -0.066 1.779 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 2.238 -1.471 0.565 0.00 0.00 +0.091 C ATOM 5 C LIG 1 2.635 -0.063 0.080 0.00 0.00 +0.037 C ATOM 6 C LIG 1 4.076 0.236 0.520 0.00 0.00 +0.091 C ATOM 7 C LIG 1 4.165 0.246 2.057 0.00 0.00 +0.093 C ATOM 8 N LIG 1 3.172 -0.575 2.746 0.00 0.00 -0.313 NA ATOM 9 H LIG 1 3.466 -0.804 3.692 0.00 0.00 +0.122 HD ATOM 10 C LIG 1 2.751 -1.759 2.007 0.00 0.00 +0.103 C BRANCH 6 11 ATOM 11 C LIG 1 4.571 1.561 -0.068 0.00 0.00 +0.220 C ATOM 12 N LIG 1 5.910 1.892 0.087 0.00 0.00 -0.297 N ATOM 13 C LIG 1 6.365 3.197 -0.403 0.00 0.00 +0.136 C ATOM 14 C LIG 1 7.644 3.642 0.312 0.00 0.00 +0.179 C ATOM 15 O LIG 1 8.732 2.714 0.185 0.00 0.00 -0.377 OA ATOM 16 C LIG 1 8.322 1.362 -0.053 0.00 0.00 +0.179 C ATOM 17 C LIG 1 6.973 1.014 0.587 0.00 0.00 +0.136 C ATOM 18 O LIG 1 3.804 2.317 -0.667 0.00 0.00 -0.275 OA ENDBRANCH 6 11 ENDBRANCH 2 4 BRANCH 1 20 ATOM 19 C LIG 1 -2.533 -0.629 0.475 0.00 0.00 +0.134 A ATOM 20 C LIG 1 -1.559 -1.427 1.050 0.00 0.00 +0.095 A ATOM 21 C LIG 1 -1.985 -2.546 1.728 0.00 0.00 +0.129 A ATOM 22 N LIG 1 -3.273 -2.937 1.778 0.00 0.00 -0.239 NA ATOM 23 C LIG 1 -4.164 -2.138 1.157 0.00 0.00 +0.136 A ATOM 24 N LIG 1 -3.829 -1.008 0.498 0.00 0.00 -0.216 NA BRANCH 23 25 ATOM 25 C LIG 1 -5.627 -2.575 1.145 0.00 0.00 +0.022 C ATOM 26 C LIG 1 -5.793 -3.698 0.109 0.00 0.00 +0.019 C ATOM 27 C LIG 1 -6.565 -1.409 0.774 0.00 0.00 +0.019 C ATOM 28 C LIG 1 -6.040 -3.093 2.536 0.00 0.00 +0.019 C ENDBRANCH 23 25 BRANCH 19 29 ATOM 29 N LIG 1 -2.172 0.544 -0.218 0.00 0.00 -0.328 N ATOM 30 H LIG 1 -1.492 1.058 0.348 0.00 0.00 +0.147 HD BRANCH 29 31 ATOM 31 C LIG 1 -3.287 1.386 -0.640 0.00 0.00 +0.103 C BRANCH 31 32 ATOM 32 C LIG 1 -2.734 2.608 -1.377 0.00 0.00 +0.019 C BRANCH 32 33 ATOM 33 C LIG 1 -3.822 3.492 -1.992 0.00 0.00 +0.001 C BRANCH 33 35 ATOM 34 C LIG 1 -5.716 5.108 -1.605 0.00 0.00 +0.004 C ATOM 35 C LIG 1 -4.726 4.155 -0.952 0.00 0.00 -0.003 C ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 19 29 ENDBRANCH 1 20 BRANCH 2 36 ATOM 36 C LIG 1 0.475 -2.926 -0.511 0.00 0.00 +0.111 C BRANCH 36 37 ATOM 37 C LIG 1 0.525 -2.667 -2.033 0.00 0.00 +0.000 C ATOM 38 C LIG 1 1.940 -2.667 -2.610 0.00 0.00 +0.009 C ATOM 39 C LIG 1 -0.235 -1.415 -2.459 0.00 0.00 +0.009 C ENDBRANCH 36 37 ENDBRANCH 2 36 TORSDOF 11