REMARK Name = BDB053649 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.313 3.464 -1.868 0.00 0.00 +0.153 A ATOM 2 C LIG 1 -0.551 2.333 -1.713 0.00 0.00 +0.107 A ATOM 3 N LIG 1 -0.036 1.098 -1.966 0.00 0.00 -0.232 N ATOM 4 C LIG 1 -1.004 0.153 -1.766 0.00 0.00 +0.136 A ATOM 5 C LIG 1 -2.160 0.791 -1.379 0.00 0.00 +0.054 A ATOM 6 N LIG 1 1.223 0.864 -2.344 0.00 0.00 -0.139 NA ATOM 7 C LIG 1 1.946 1.932 -2.449 0.00 0.00 +0.214 A ATOM 8 C LIG 1 -1.874 2.181 -1.345 0.00 0.00 +0.056 A ATOM 9 N LIG 1 1.540 3.227 -2.235 0.00 0.00 -0.203 NA ENDROOT BRANCH 5 10 ATOM 10 N LIG 1 -3.379 0.227 -1.072 0.00 0.00 -0.276 N ATOM 11 H LIG 1 -4.146 0.844 -0.824 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -3.692 -1.119 -1.119 0.00 0.00 +0.303 C ATOM 13 O LIG 1 -2.970 -2.043 -1.458 0.00 0.00 -0.265 OA BRANCH 12 14 ATOM 14 C LIG 1 -5.163 -1.348 -0.684 0.00 0.00 +0.302 C ATOM 15 N LIG 1 -5.541 -2.581 -0.168 0.00 0.00 -0.291 N ATOM 16 C LIG 1 -4.626 -3.709 0.027 0.00 0.00 +0.123 C ATOM 17 C LIG 1 -5.273 -4.898 0.770 0.00 0.00 +0.103 C ATOM 18 N LIG 1 -6.006 -4.445 1.959 0.00 0.00 -0.302 NA ATOM 19 C LIG 1 -6.551 -5.560 2.724 0.00 0.00 +0.105 C ATOM 20 C LIG 1 -7.046 -3.448 1.626 0.00 0.00 +0.103 C ATOM 21 C LIG 1 -6.927 -2.808 0.225 0.00 0.00 +0.123 C ATOM 22 O LIG 1 -5.923 -0.383 -0.786 0.00 0.00 -0.265 OA ENDBRANCH 12 14 ENDBRANCH 5 10 BRANCH 1 23 ATOM 23 N LIG 1 -0.134 4.756 -1.637 0.00 0.00 -0.283 N ATOM 24 H LIG 1 -1.106 4.823 -1.355 0.00 0.00 +0.155 HD BRANCH 23 30 ATOM 25 C LIG 1 1.503 9.463 -1.704 0.00 0.00 +0.067 C ATOM 26 C LIG 1 1.341 7.992 -1.786 0.00 0.00 +0.062 A ATOM 27 N LIG 1 2.372 7.222 -2.151 0.00 0.00 -0.178 NA ATOM 28 N LIG 1 1.871 5.974 -2.116 0.00 0.00 -0.264 N ATOM 29 H LIG 1 2.465 5.186 -2.359 0.00 0.00 +0.190 HD ATOM 30 C LIG 1 0.554 5.921 -1.737 0.00 0.00 +0.120 A ATOM 31 C LIG 1 0.180 7.225 -1.517 0.00 0.00 +0.068 A ENDBRANCH 23 30 ENDBRANCH 1 23 BRANCH 7 32 ATOM 32 S LIG 1 3.629 1.746 -2.935 0.00 0.00 -0.048 S BRANCH 32 33 ATOM 33 C LIG 1 4.220 0.727 -1.602 0.00 0.00 +0.016 A ATOM 34 C LIG 1 4.407 -0.642 -1.796 0.00 0.00 +0.017 A ATOM 35 C LIG 1 4.875 -1.444 -0.750 0.00 0.00 +0.024 A ATOM 36 C LIG 1 5.167 -0.889 0.503 0.00 0.00 +0.033 A ATOM 37 C LIG 1 4.987 0.482 0.689 0.00 0.00 +0.024 A ATOM 38 C LIG 1 4.519 1.286 -0.358 0.00 0.00 +0.017 A BRANCH 36 39 ATOM 39 N LIG 1 5.633 -1.769 1.500 0.00 0.00 -0.285 N ATOM 40 H LIG 1 5.722 -2.736 1.225 0.00 0.00 +0.155 HD ATOM 41 C LIG 1 5.971 -1.465 2.803 0.00 0.00 +0.220 C ATOM 42 O LIG 1 5.920 -0.365 3.336 0.00 0.00 -0.275 OA BRANCH 41 43 ATOM 43 C LIG 1 6.449 -2.615 3.634 0.00 0.00 +0.075 C ATOM 44 C LIG 1 5.893 -4.014 3.499 0.00 0.00 +0.013 C ATOM 45 C LIG 1 7.305 -3.727 3.071 0.00 0.00 +0.013 C ENDBRANCH 41 43 ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 7 32 TORSDOF 8