REMARK Name = BDB061661 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.507 2.893 0.330 0.00 0.00 -0.300 N ATOM 2 H LIG 1 0.085 3.519 0.870 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 0.099 1.837 -0.326 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -0.533 0.848 -0.696 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 10 ATOM 5 C LIG 1 -2.347 0.110 2.296 0.00 0.00 +0.169 C ATOM 6 N LIG 1 -2.199 1.441 2.910 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -1.989 1.417 3.906 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -1.798 2.600 2.319 0.00 0.00 +0.237 C ATOM 9 O LIG 1 -1.313 3.495 3.019 0.00 0.00 -0.274 OA ATOM 10 C LIG 1 -1.889 2.766 0.796 0.00 0.00 +0.197 C ATOM 11 C LIG 1 -2.750 3.990 0.453 0.00 0.00 +0.264 C ATOM 12 O LIG 1 -4.112 3.575 0.198 0.00 0.00 -0.459 OA ATOM 13 C LIG 1 -4.322 3.027 -1.023 0.00 0.00 +0.340 C ATOM 14 O LIG 1 -3.523 2.928 -1.937 0.00 0.00 -0.245 OA ATOM 15 C LIG 1 -5.695 2.509 -1.084 0.00 0.00 +0.063 A ATOM 16 C LIG 1 -6.033 1.244 -0.562 0.00 0.00 -0.024 A ATOM 17 C LIG 1 -7.367 0.817 -0.686 0.00 0.00 +0.005 A ATOM 18 C LIG 1 -8.323 1.618 -1.319 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -7.966 2.861 -1.839 0.00 0.00 +0.001 A ATOM 20 C LIG 1 -5.036 0.358 0.147 0.00 0.00 +0.105 C ATOM 21 S LIG 1 -5.128 0.606 1.950 0.00 0.00 -0.154 S ATOM 22 C LIG 1 -6.651 3.306 -1.728 0.00 0.00 +0.015 A ATOM 23 C LIG 1 -3.753 -0.471 2.510 0.00 0.00 +0.101 C BRANCH 5 26 ATOM 24 C LIG 1 -1.011 -2.140 0.898 0.00 0.00 +0.131 C ATOM 25 N LIG 1 -0.897 -1.963 2.339 0.00 0.00 -0.306 N ATOM 26 C LIG 1 -1.332 -0.818 3.004 0.00 0.00 +0.236 C ATOM 27 O LIG 1 -0.994 -0.564 4.166 0.00 0.00 -0.274 OA ATOM 28 C LIG 1 0.179 -2.721 2.963 0.00 0.00 +0.131 C ENDBRANCH 5 26 ENDBRANCH 1 10 BRANCH 3 29 ATOM 29 C LIG 1 1.620 2.011 -0.551 0.00 0.00 +0.162 C ATOM 30 N LIG 1 2.159 0.861 -1.272 0.00 0.00 -0.286 N ATOM 31 C LIG 1 2.466 -0.307 -0.599 0.00 0.00 +0.251 C ATOM 32 O LIG 1 2.373 -0.424 0.618 0.00 0.00 -0.270 OA ATOM 33 C LIG 1 2.453 1.191 -2.658 0.00 0.00 +0.109 C ATOM 34 C LIG 1 1.859 2.578 -2.859 0.00 0.00 +0.021 C ATOM 35 C LIG 1 1.931 3.195 -1.467 0.00 0.00 +0.033 C BRANCH 31 36 ATOM 36 C LIG 1 2.909 -1.466 -1.401 0.00 0.00 +0.079 A ATOM 37 C LIG 1 4.185 -2.014 -1.222 0.00 0.00 +0.141 A ATOM 38 C LIG 1 4.587 -3.087 -2.027 0.00 0.00 +0.047 A ATOM 39 C LIG 1 3.699 -3.643 -2.954 0.00 0.00 +0.004 A ATOM 40 C LIG 1 2.410 -3.129 -3.088 0.00 0.00 +0.001 A ATOM 41 C LIG 1 2.012 -2.042 -2.312 0.00 0.00 +0.017 A BRANCH 37 42 ATOM 42 O LIG 1 5.011 -1.425 -0.289 0.00 0.00 -0.454 OA BRANCH 42 43 ATOM 43 C LIG 1 5.911 -2.224 0.380 0.00 0.00 +0.146 A ATOM 44 C LIG 1 5.551 -3.296 1.208 0.00 0.00 +0.094 A ATOM 45 C LIG 1 6.560 -4.017 1.866 0.00 0.00 +0.022 A ATOM 46 C LIG 1 7.902 -3.662 1.716 0.00 0.00 +0.001 A ATOM 47 C LIG 1 8.249 -2.578 0.912 0.00 0.00 +0.004 A ATOM 48 C LIG 1 7.255 -1.855 0.253 0.00 0.00 +0.047 A BRANCH 44 49 ATOM 49 C LIG 1 4.189 -3.704 1.404 0.00 0.00 +0.103 C ATOM 50 N LIG 1 3.114 -4.114 1.571 0.00 0.00 -0.191 NA ENDBRANCH 44 49 ENDBRANCH 42 43 ENDBRANCH 37 42 ENDBRANCH 31 36 ENDBRANCH 3 29 TORSDOF 7