REMARK Name = BDB061663 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.952 -1.193 -2.061 0.00 0.00 -0.300 N ATOM 2 H LIG 1 -1.357 -1.408 -2.967 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 0.296 -0.596 -2.088 0.00 0.00 +0.234 C ATOM 4 O LIG 1 0.681 0.149 -1.188 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 10 ATOM 5 C LIG 1 -2.409 1.884 0.412 0.00 0.00 +0.169 C ATOM 6 N LIG 1 -3.033 1.440 -0.847 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -3.607 2.146 -1.307 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -2.747 0.358 -1.616 0.00 0.00 +0.237 C ATOM 9 O LIG 1 -3.202 0.280 -2.762 0.00 0.00 -0.274 OA ATOM 10 C LIG 1 -1.914 -0.787 -1.035 0.00 0.00 +0.197 C ATOM 11 C LIG 1 -2.870 -1.925 -0.651 0.00 0.00 +0.264 C ATOM 12 O LIG 1 -2.289 -2.660 0.455 0.00 0.00 -0.459 OA ATOM 13 C LIG 1 -2.847 -2.554 1.688 0.00 0.00 +0.340 C ATOM 14 O LIG 1 -2.188 -2.351 2.696 0.00 0.00 -0.245 OA ATOM 15 C LIG 1 -4.311 -2.779 1.739 0.00 0.00 +0.063 A ATOM 16 C LIG 1 -5.181 -1.853 2.347 0.00 0.00 -0.024 A ATOM 17 C LIG 1 -6.560 -2.139 2.333 0.00 0.00 +0.005 A ATOM 18 C LIG 1 -7.048 -3.315 1.757 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -6.171 -4.230 1.183 0.00 0.00 +0.001 A ATOM 20 C LIG 1 -4.718 -0.551 2.957 0.00 0.00 +0.105 C ATOM 21 S LIG 1 -4.690 0.790 1.719 0.00 0.00 -0.154 S ATOM 22 C LIG 1 -4.804 -3.965 1.173 0.00 0.00 +0.015 A ATOM 23 C LIG 1 -2.889 1.117 1.661 0.00 0.00 +0.101 C BRANCH 5 26 ATOM 24 C LIG 1 -0.618 3.666 2.004 0.00 0.00 +0.131 C ATOM 25 N LIG 1 -1.904 4.118 1.492 0.00 0.00 -0.306 N ATOM 26 C LIG 1 -2.659 3.404 0.561 0.00 0.00 +0.236 C ATOM 27 O LIG 1 -3.524 3.951 -0.135 0.00 0.00 -0.274 OA ATOM 28 C LIG 1 -2.143 5.551 1.581 0.00 0.00 +0.131 C ENDBRANCH 5 26 ENDBRANCH 1 10 BRANCH 3 29 ATOM 29 C LIG 1 1.140 -0.954 -3.340 0.00 0.00 +0.162 C ATOM 30 N LIG 1 2.461 -0.342 -3.260 0.00 0.00 -0.289 N ATOM 31 C LIG 1 2.632 1.000 -3.513 0.00 0.00 +0.233 C ATOM 32 O LIG 1 1.699 1.713 -3.888 0.00 0.00 -0.274 OA ATOM 33 C LIG 1 3.484 -1.314 -2.903 0.00 0.00 +0.108 C ATOM 34 C LIG 1 2.713 -2.585 -2.576 0.00 0.00 +0.021 C ATOM 35 C LIG 1 1.443 -2.452 -3.411 0.00 0.00 +0.033 C BRANCH 31 36 ATOM 36 C LIG 1 3.999 1.605 -3.197 0.00 0.00 +0.200 C BRANCH 36 37 ATOM 37 N LIG 1 4.092 1.780 -1.758 0.00 0.00 -0.306 N ATOM 38 H LIG 1 3.232 1.977 -1.260 0.00 0.00 +0.149 HD ATOM 39 C LIG 1 5.174 1.330 -1.046 0.00 0.00 +0.224 C ATOM 40 O LIG 1 6.222 0.934 -1.543 0.00 0.00 -0.275 OA BRANCH 39 41 ATOM 41 C LIG 1 4.967 1.307 0.448 0.00 0.00 +0.072 C ATOM 42 C LIG 1 5.983 2.068 1.297 0.00 0.00 +0.022 C ATOM 43 C LIG 1 4.595 2.610 1.152 0.00 0.00 +0.022 C BRANCH 41 44 ATOM 44 C LIG 1 4.409 -0.001 1.004 0.00 0.00 -0.032 A ATOM 45 C LIG 1 3.026 -0.212 1.136 0.00 0.00 +0.004 A ATOM 46 C LIG 1 2.513 -1.421 1.613 0.00 0.00 +0.000 A ATOM 47 C LIG 1 3.377 -2.450 1.972 0.00 0.00 +0.000 A ATOM 48 C LIG 1 4.752 -2.273 1.844 0.00 0.00 +0.000 A ATOM 49 C LIG 1 5.259 -1.063 1.361 0.00 0.00 +0.004 A ENDBRANCH 41 44 ENDBRANCH 39 41 ENDBRANCH 36 37 ENDBRANCH 31 36 ENDBRANCH 3 29 TORSDOF 7