REMARK Name = BDB017414 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.656 -0.552 -1.928 0.00 0.00 +0.163 C ATOM 2 C LIG 1 1.168 -0.873 -2.142 0.00 0.00 +0.237 C ATOM 3 O LIG 1 0.489 -0.236 -2.954 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 0.571 -1.699 -1.205 0.00 0.00 -0.281 N ATOM 5 C LIG 1 1.056 -3.042 -0.910 0.00 0.00 +0.108 C ATOM 6 C LIG 1 -0.225 -3.827 -0.565 0.00 0.00 +0.036 C ATOM 7 C LIG 1 -1.256 -2.774 -0.100 0.00 0.00 -0.006 C ATOM 8 C LIG 1 -2.681 -3.255 -0.405 0.00 0.00 +0.013 C ATOM 9 C LIG 1 -1.141 -2.519 1.412 0.00 0.00 +0.013 C ATOM 10 C LIG 1 2.212 -3.020 0.070 0.00 0.00 -0.024 A ATOM 11 C LIG 1 3.420 -2.398 -0.322 0.00 0.00 -0.037 A ATOM 12 C LIG 1 4.514 -2.365 0.559 0.00 0.00 +0.049 A ATOM 13 C LIG 1 4.421 -2.945 1.815 0.00 0.00 +0.117 A ATOM 14 C LIG 1 3.251 -3.572 2.214 0.00 0.00 +0.046 A ATOM 15 C LIG 1 2.157 -3.611 1.343 0.00 0.00 +0.009 A ATOM 16 C LIG 1 -0.864 -1.557 -0.970 0.00 0.00 +0.168 C ATOM 17 C LIG 1 3.566 -1.759 -1.689 0.00 0.00 +0.067 C ENDROOT BRANCH 1 19 ATOM 18 C LIG 1 3.808 1.233 -0.634 0.00 0.00 +0.230 C ATOM 19 N LIG 1 2.703 0.451 -0.862 0.00 0.00 -0.302 N ATOM 20 H LIG 1 1.910 0.488 -0.221 0.00 0.00 +0.150 HD ATOM 21 O LIG 1 4.830 1.130 -1.313 0.00 0.00 -0.274 OA BRANCH 18 22 ATOM 22 C LIG 1 3.690 2.192 0.582 0.00 0.00 +0.137 C ATOM 23 C LIG 1 2.455 3.089 0.505 0.00 0.00 +0.034 C BRANCH 22 25 ATOM 24 C LIG 1 5.136 4.052 -0.156 0.00 0.00 +0.101 C ATOM 25 N LIG 1 4.955 2.947 0.778 0.00 0.00 -0.309 NA ATOM 26 H LIG 1 5.716 2.280 0.615 0.00 0.00 +0.122 HD ENDBRANCH 22 25 ENDBRANCH 18 22 ENDBRANCH 1 19 BRANCH 16 27 ATOM 27 C LIG 1 -1.126 -0.190 -0.291 0.00 0.00 +0.235 C ATOM 28 N LIG 1 -2.431 0.240 -0.379 0.00 0.00 -0.307 N ATOM 29 H LIG 1 -3.113 -0.305 -0.889 0.00 0.00 +0.149 HD ATOM 30 O LIG 1 -0.254 0.437 0.313 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 -2.880 1.481 0.234 0.00 0.00 +0.103 C ATOM 32 C LIG 1 -4.056 2.061 -0.538 0.00 0.00 -0.024 A ATOM 33 C LIG 1 -5.198 2.558 0.119 0.00 0.00 -0.042 A ATOM 34 C LIG 1 -6.259 3.084 -0.635 0.00 0.00 +0.004 A ATOM 35 C LIG 1 -6.177 3.157 -2.025 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -5.034 2.709 -2.677 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -5.329 2.510 1.621 0.00 0.00 +0.035 C ATOM 38 C LIG 1 -3.982 2.372 2.323 0.00 0.00 +0.007 C ATOM 39 C LIG 1 -3.979 2.171 -1.940 0.00 0.00 +0.006 A ATOM 40 C LIG 1 -3.197 1.219 1.715 0.00 0.00 +0.027 C ENDBRANCH 28 31 ENDBRANCH 16 27 BRANCH 13 41 ATOM 41 O LIG 1 5.510 -2.881 2.631 0.00 0.00 -0.507 OA ATOM 42 H LIG 1 5.286 -3.288 3.483 0.00 0.00 +0.292 HD ENDBRANCH 13 41 TORSDOF 6