REMARK Name = BDB038798 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.044 -1.957 -1.860 0.00 0.00 +0.164 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.078 -0.432 -1.982 0.00 0.00 +0.234 C ATOM 3 N LIG 1 0.915 0.282 -1.361 0.00 0.00 -0.302 N ATOM 4 H LIG 1 1.809 -0.182 -1.222 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -1.030 0.092 -2.563 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 0.979 1.736 -1.479 0.00 0.00 +0.163 C BRANCH 6 7 ATOM 7 C LIG 1 1.760 2.087 -2.761 0.00 0.00 +0.231 C ATOM 8 O LIG 1 2.446 1.285 -3.395 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 1.679 3.389 -3.171 0.00 0.00 -0.328 N ATOM 10 H LIG 1 2.089 3.575 -4.079 0.00 0.00 +0.145 HD ATOM 11 H LIG 1 0.876 3.950 -2.909 0.00 0.00 +0.145 HD ENDBRANCH 6 7 BRANCH 6 12 ATOM 12 C LIG 1 1.586 2.406 -0.232 0.00 0.00 +0.067 C BRANCH 12 13 ATOM 13 C LIG 1 2.924 1.846 0.206 0.00 0.00 -0.045 A ATOM 14 C LIG 1 2.983 0.893 1.234 0.00 0.00 +0.004 A ATOM 15 C LIG 1 4.210 0.360 1.635 0.00 0.00 +0.000 A ATOM 16 C LIG 1 5.386 0.772 1.012 0.00 0.00 +0.000 A ATOM 17 C LIG 1 5.337 1.716 -0.012 0.00 0.00 +0.000 A ATOM 18 C LIG 1 4.113 2.252 -0.413 0.00 0.00 +0.004 A ENDBRANCH 12 13 ENDBRANCH 6 12 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 20 ATOM 19 C LIG 1 -1.514 -2.624 -0.073 0.00 0.00 +0.230 C ATOM 20 N LIG 1 -1.284 -2.382 -1.410 0.00 0.00 -0.302 N ATOM 21 H LIG 1 -2.051 -2.017 -1.963 0.00 0.00 +0.150 HD ATOM 22 O LIG 1 -0.609 -2.882 0.720 0.00 0.00 -0.274 OA BRANCH 19 23 ATOM 23 C LIG 1 -3.006 -2.575 0.340 0.00 0.00 +0.138 C BRANCH 23 24 ATOM 24 N LIG 1 -3.187 -3.101 1.702 0.00 0.00 -0.320 NA ATOM 25 H LIG 1 -4.048 -3.645 1.745 0.00 0.00 +0.119 HD ATOM 26 H LIG 1 -2.419 -3.752 1.892 0.00 0.00 +0.119 HD ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 -3.620 -1.169 0.209 0.00 0.00 +0.029 C BRANCH 27 28 ATOM 28 C LIG 1 -3.312 -0.160 1.329 0.00 0.00 +0.023 C BRANCH 28 29 ATOM 29 C LIG 1 -1.836 0.192 1.498 0.00 0.00 +0.115 C BRANCH 29 30 ATOM 30 N LIG 1 -1.677 1.225 2.508 0.00 0.00 -0.356 N ATOM 31 H LIG 1 -2.070 0.960 3.402 0.00 0.00 +0.162 HD BRANCH 30 32 ATOM 32 C LIG 1 -1.841 2.551 2.249 0.00 0.00 +0.192 C ATOM 33 N LIG 1 -1.814 3.042 1.060 0.00 0.00 -0.268 NA ATOM 34 H LIG 1 -1.958 4.045 1.121 0.00 0.00 +0.190 HD BRANCH 32 36 ATOM 35 C LIG 1 -1.051 3.263 4.452 0.00 0.00 +0.145 C ATOM 36 N LIG 1 -2.062 3.275 3.393 0.00 0.00 -0.349 N ATOM 37 C LIG 1 -2.856 4.497 3.363 0.00 0.00 +0.145 C ENDBRANCH 32 36 ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 19 23 ENDBRANCH 1 20 BRANCH 1 38 ATOM 38 C LIG 1 0.424 -2.528 -3.230 0.00 0.00 +0.074 C BRANCH 38 39 ATOM 39 C LIG 1 0.710 -4.003 -3.160 0.00 0.00 -0.008 A ATOM 40 S LIG 1 -0.471 -5.140 -3.659 0.00 0.00 -0.102 S ATOM 41 C LIG 1 0.543 -6.460 -3.273 0.00 0.00 +0.045 A ATOM 42 C LIG 1 1.758 -6.048 -2.769 0.00 0.00 +0.008 A ATOM 43 C LIG 1 1.860 -4.628 -2.715 0.00 0.00 +0.011 A ENDBRANCH 38 39 ENDBRANCH 1 38 TORSDOF 16