REMARK Name = BDB000865 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.663 -0.910 -2.720 0.00 0.00 +0.162 A ATOM 2 C LIG 1 1.781 -1.126 -1.912 0.00 0.00 +0.164 A ATOM 3 C LIG 1 1.588 -1.718 -0.662 0.00 0.00 +0.078 A ATOM 4 C LIG 1 0.331 -2.122 -0.219 0.00 0.00 +0.080 A ATOM 5 C LIG 1 -0.784 -1.943 -1.051 0.00 0.00 +0.044 A ATOM 6 C LIG 1 -2.014 -2.396 -0.528 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -2.115 -2.906 0.718 0.00 0.00 -0.220 NA ATOM 8 C LIG 1 -0.976 -3.034 1.406 0.00 0.00 +0.223 A ATOM 9 N LIG 1 0.241 -2.672 0.994 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 -0.602 -1.328 -2.313 0.00 0.00 +0.062 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 0.858 1.063 -3.887 0.00 0.00 +0.277 C ATOM 12 O LIG 1 0.773 -0.359 -3.971 0.00 0.00 -0.491 OA ENDBRANCH 1 12 BRANCH 6 13 ATOM 13 N LIG 1 -3.199 -2.247 -1.301 0.00 0.00 -0.284 N ATOM 14 H LIG 1 -3.030 -2.405 -2.289 0.00 0.00 +0.155 HD BRANCH 13 15 ATOM 15 C LIG 1 -4.470 -2.417 -0.860 0.00 0.00 +0.120 A ATOM 16 N LIG 1 -4.794 -2.578 0.460 0.00 0.00 -0.264 N ATOM 17 H LIG 1 -4.136 -2.629 1.232 0.00 0.00 +0.190 HD ATOM 18 N LIG 1 -6.118 -2.694 0.689 0.00 0.00 -0.177 NA ATOM 19 C LIG 1 -6.654 -2.635 -0.542 0.00 0.00 +0.073 A ATOM 20 C LIG 1 -5.664 -2.454 -1.540 0.00 0.00 +0.068 A BRANCH 19 21 ATOM 21 C LIG 1 -8.130 -2.738 -0.722 0.00 0.00 +0.153 C BRANCH 21 22 ATOM 22 C LIG 1 -8.852 -1.453 -0.341 0.00 0.00 +0.223 C ATOM 23 N LIG 1 -8.502 -0.979 0.913 0.00 0.00 -0.285 N ATOM 24 H LIG 1 -7.735 -1.480 1.365 0.00 0.00 +0.155 HD ATOM 25 O LIG 1 -9.697 -0.972 -1.092 0.00 0.00 -0.275 OA BRANCH 23 26 ATOM 26 C LIG 1 -9.004 0.146 1.592 0.00 0.00 +0.033 A ATOM 27 C LIG 1 -8.439 0.440 2.839 0.00 0.00 +0.023 A ATOM 28 C LIG 1 -8.880 1.538 3.582 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -9.893 2.353 3.083 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -10.462 2.067 1.844 0.00 0.00 +0.002 A ATOM 31 C LIG 1 -10.021 0.966 1.102 0.00 0.00 +0.023 A ENDBRANCH 23 26 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 13 15 ENDBRANCH 6 13 BRANCH 2 32 ATOM 32 O LIG 1 2.982 -0.718 -2.424 0.00 0.00 -0.488 OA BRANCH 32 33 ATOM 33 C LIG 1 4.186 -1.006 -1.715 0.00 0.00 +0.230 C BRANCH 33 34 ATOM 34 C LIG 1 4.507 0.108 -0.721 0.00 0.00 +0.056 C BRANCH 34 35 ATOM 35 C LIG 1 5.872 -0.119 -0.065 0.00 0.00 +0.087 C BRANCH 35 36 ATOM 36 N LIG 1 6.163 0.831 1.021 0.00 0.00 -0.302 NA ATOM 37 C LIG 1 6.132 2.231 0.573 0.00 0.00 +0.085 C ATOM 38 C LIG 1 6.858 3.163 1.543 0.00 0.00 +0.021 C ATOM 39 C LIG 1 8.351 2.814 1.650 0.00 0.00 +0.017 C ATOM 40 C LIG 1 8.602 1.326 1.345 0.00 0.00 +0.021 C ATOM 41 C LIG 1 7.399 0.471 1.738 0.00 0.00 +0.085 C BRANCH 39 42 ATOM 42 C LIG 1 9.200 3.708 0.740 0.00 0.00 +0.159 C BRANCH 42 43 ATOM 43 O LIG 1 10.581 3.399 0.876 0.00 0.00 -0.395 OA ATOM 44 H LIG 1 10.827 3.566 1.802 0.00 0.00 +0.209 HD ENDBRANCH 42 43 ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 13