REMARK Name = BDB038789 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.528 -1.385 -1.200 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.401 -0.988 -0.027 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.641 -1.582 -0.053 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -1.918 -2.181 -0.825 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -0.070 -0.207 0.865 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -2.661 -1.301 0.957 0.00 0.00 +0.163 C BRANCH 6 7 ATOM 7 C LIG 1 -3.647 -2.481 0.914 0.00 0.00 +0.231 C ATOM 8 O LIG 1 -3.764 -3.218 -0.063 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -4.412 -2.679 2.026 0.00 0.00 -0.328 N ATOM 10 H LIG 1 -5.119 -3.401 1.984 0.00 0.00 +0.145 HD ATOM 11 H LIG 1 -4.490 -1.984 2.760 0.00 0.00 +0.145 HD ENDBRANCH 6 7 BRANCH 6 12 ATOM 12 C LIG 1 -3.374 0.029 0.660 0.00 0.00 +0.067 C BRANCH 12 13 ATOM 13 C LIG 1 -4.221 0.534 1.805 0.00 0.00 -0.045 A ATOM 14 C LIG 1 -3.615 1.051 2.959 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -4.396 1.506 4.023 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -5.786 1.450 3.944 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -6.397 0.940 2.800 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -5.620 0.486 1.733 0.00 0.00 +0.004 A ENDBRANCH 12 13 ENDBRANCH 6 12 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 19 ATOM 19 N LIG 1 1.700 -0.525 -1.205 0.00 0.00 -0.302 N ATOM 20 H LIG 1 2.321 -0.545 -0.398 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 1.700 0.693 -1.855 0.00 0.00 +0.231 C ATOM 22 O LIG 1 0.843 1.022 -2.669 0.00 0.00 -0.274 OA BRANCH 21 23 ATOM 23 C LIG 1 2.855 1.620 -1.411 0.00 0.00 +0.143 C BRANCH 23 24 ATOM 24 N LIG 1 3.998 0.800 -0.913 0.00 0.00 -0.320 NA ATOM 25 H LIG 1 4.743 1.442 -0.631 0.00 0.00 +0.119 HD ATOM 26 H LIG 1 4.383 0.284 -1.707 0.00 0.00 +0.119 HD ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 3.231 2.570 -2.562 0.00 0.00 +0.070 C BRANCH 27 28 ATOM 28 C LIG 1 4.280 3.574 -2.165 0.00 0.00 -0.008 A ATOM 29 S LIG 1 5.887 3.417 -2.737 0.00 0.00 -0.102 S ATOM 30 C LIG 1 6.390 4.821 -1.901 0.00 0.00 +0.045 A ATOM 31 C LIG 1 5.359 5.399 -1.197 0.00 0.00 +0.008 A ATOM 32 C LIG 1 4.138 4.682 -1.353 0.00 0.00 +0.011 A ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 21 23 ENDBRANCH 1 19 BRANCH 1 33 ATOM 33 C LIG 1 0.898 -2.891 -1.204 0.00 0.00 +0.015 C ATOM 34 C LIG 1 1.339 -3.303 -2.617 0.00 0.00 +0.010 C BRANCH 33 36 ATOM 35 C LIG 1 1.641 -3.089 1.260 0.00 0.00 +0.004 C ATOM 36 C LIG 1 1.988 -3.324 -0.200 0.00 0.00 +0.002 C ENDBRANCH 33 36 ENDBRANCH 1 33 TORSDOF 12