REMARK Name = BDB039863 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.417 0.051 1.605 0.00 0.00 +0.298 C ATOM 2 N LIG 1 0.983 0.083 1.505 0.00 0.00 -0.179 N ATOM 3 H LIG 1 1.421 0.070 2.426 0.00 0.00 +0.177 HD ATOM 4 O LIG 1 -0.903 -0.078 2.721 0.00 0.00 -0.265 OA ENDROOT BRANCH 1 10 ATOM 5 C LIG 1 -4.770 0.662 -2.442 0.00 0.00 +0.033 A ATOM 6 C LIG 1 -4.388 0.281 -1.140 0.00 0.00 +0.070 A ATOM 7 C LIG 1 -3.043 0.387 -0.776 0.00 0.00 +0.138 A ATOM 8 C LIG 1 -2.041 0.832 -1.619 0.00 0.00 +0.021 A ATOM 9 C LIG 1 -0.845 0.786 -0.858 0.00 0.00 +0.063 A ATOM 10 C LIG 1 -1.177 0.303 0.399 0.00 0.00 +0.192 A ATOM 11 C LIG 1 -2.392 1.198 -2.923 0.00 0.00 +0.013 A ATOM 12 O LIG 1 -2.531 0.076 0.444 0.00 0.00 -0.450 OA ATOM 13 C LIG 1 -3.744 1.101 -3.307 0.00 0.00 +0.024 A BRANCH 5 15 ATOM 14 C LIG 1 -6.530 1.431 -3.981 0.00 0.00 +0.129 C ATOM 15 N LIG 1 -6.102 0.569 -2.880 0.00 0.00 -0.336 N ATOM 16 C LIG 1 -7.144 0.210 -1.920 0.00 0.00 +0.129 C ENDBRANCH 5 15 ENDBRANCH 1 10 BRANCH 2 17 ATOM 17 S LIG 1 1.831 -0.865 0.418 0.00 0.00 +0.078 S ATOM 18 O LIG 1 0.929 -1.897 -0.050 0.00 0.00 -0.150 OA ATOM 19 O LIG 1 2.494 0.019 -0.515 0.00 0.00 -0.150 OA BRANCH 17 20 ATOM 20 C LIG 1 3.079 -1.677 1.384 0.00 0.00 +0.150 A ATOM 21 C LIG 1 3.689 -1.067 2.485 0.00 0.00 +0.147 A ATOM 22 C LIG 1 4.600 -1.798 3.255 0.00 0.00 +0.047 A ATOM 23 C LIG 1 4.938 -3.106 2.899 0.00 0.00 +0.004 A ATOM 24 C LIG 1 4.351 -3.701 1.785 0.00 0.00 +0.002 A ATOM 25 C LIG 1 3.416 -2.993 1.032 0.00 0.00 +0.032 A BRANCH 21 26 ATOM 26 O LIG 1 3.312 0.194 2.860 0.00 0.00 -0.489 OA BRANCH 26 27 ATOM 27 C LIG 1 4.396 1.137 2.960 0.00 0.00 +0.244 C BRANCH 27 28 ATOM 28 C LIG 1 4.780 1.722 1.591 0.00 0.00 +0.119 C BRANCH 28 29 ATOM 29 N LIG 1 5.636 0.823 0.818 0.00 0.00 -0.327 NA ATOM 30 H LIG 1 5.716 1.171 -0.138 0.00 0.00 +0.118 HD ATOM 31 H LIG 1 6.578 0.809 1.204 0.00 0.00 +0.118 HD ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 21 26 ENDBRANCH 17 20 ENDBRANCH 2 17 TORSDOF 8