REMARK Name = BDB008137 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.143 0.532 0.192 0.00 0.00 +0.159 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 0.489 -0.141 -1.641 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -0.529 0.625 -1.142 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -1.019 1.151 -1.856 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 0.717 -0.078 -2.853 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 1.349 -1.007 -0.694 0.00 0.00 +0.162 C BRANCH 6 7 ATOM 7 C LIG 1 2.426 -0.158 0.024 0.00 0.00 +0.018 C ATOM 8 C LIG 1 3.403 0.531 -0.952 0.00 0.00 +0.006 C ATOM 9 C LIG 1 4.667 0.992 -0.235 0.00 0.00 +0.000 C ATOM 10 C LIG 1 5.445 -0.183 0.355 0.00 0.00 +0.000 C ATOM 11 C LIG 1 4.568 -1.389 0.693 0.00 0.00 +0.000 C ATOM 12 C LIG 1 3.162 -0.973 1.112 0.00 0.00 +0.006 C ENDBRANCH 6 7 BRANCH 6 15 ATOM 13 C LIG 1 2.203 -4.365 -2.265 0.00 0.00 +0.109 C ATOM 14 C LIG 1 1.642 -3.407 -1.248 0.00 0.00 +0.211 C ATOM 15 N LIG 1 1.936 -2.087 -1.490 0.00 0.00 -0.304 N ATOM 16 H LIG 1 2.168 -1.835 -2.446 0.00 0.00 +0.149 HD ATOM 17 O LIG 1 0.994 -3.798 -0.281 0.00 0.00 -0.276 OA ENDBRANCH 6 15 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 18 ATOM 18 C LIG 1 -2.101 -0.681 0.255 0.00 0.00 +0.234 C ATOM 19 N LIG 1 -2.690 -1.041 -0.940 0.00 0.00 -0.303 N ATOM 20 H LIG 1 -2.210 -0.733 -1.780 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -2.356 -1.249 1.316 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 -3.396 -2.321 -1.056 0.00 0.00 +0.156 C ATOM 23 C LIG 1 -4.303 -2.306 -2.279 0.00 0.00 +0.038 C BRANCH 22 24 ATOM 24 C LIG 1 -2.307 -3.403 -1.184 0.00 0.00 +0.231 C ATOM 25 O LIG 1 -1.841 -3.782 -2.255 0.00 0.00 -0.274 OA ATOM 26 N LIG 1 -1.780 -3.822 0.007 0.00 0.00 -0.328 N ATOM 27 H LIG 1 -1.881 -3.225 0.826 0.00 0.00 +0.145 HD ATOM 28 H LIG 1 -0.864 -4.268 -0.064 0.00 0.00 +0.145 HD ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 1 18 BRANCH 1 29 ATOM 29 C LIG 1 -1.885 1.836 0.507 0.00 0.00 +0.033 C BRANCH 29 30 ATOM 30 C LIG 1 -2.236 1.960 1.995 0.00 0.00 +0.023 C BRANCH 30 31 ATOM 31 C LIG 1 -2.910 3.289 2.335 0.00 0.00 +0.115 C BRANCH 31 32 ATOM 32 N LIG 1 -1.986 4.393 2.112 0.00 0.00 -0.356 N ATOM 33 H LIG 1 -1.134 4.273 2.657 0.00 0.00 +0.162 HD BRANCH 32 34 ATOM 34 C LIG 1 -2.371 5.678 2.261 0.00 0.00 +0.188 C ATOM 35 N LIG 1 -1.672 6.481 2.974 0.00 0.00 -0.269 NA ATOM 36 H LIG 1 -2.122 7.399 2.996 0.00 0.00 +0.190 HD BRANCH 34 37 ATOM 37 N LIG 1 -3.483 6.031 1.592 0.00 0.00 -0.370 N ATOM 38 H LIG 1 -3.601 7.027 1.459 0.00 0.00 +0.159 HD ATOM 39 H LIG 1 -3.578 5.537 0.713 0.00 0.00 +0.159 HD ENDBRANCH 34 37 ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 1 29 TORSDOF 13