REMARK Name = BDB023338 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.645 2.708 0.306 0.00 0.00 -0.179 N ATOM 2 H LIG 1 -0.222 3.050 -0.547 0.00 0.00 +0.177 HD ATOM 3 C LIG 1 -0.004 1.738 1.086 0.00 0.00 +0.298 C ATOM 4 O LIG 1 -0.586 1.100 1.950 0.00 0.00 -0.265 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 1.390 1.552 0.730 0.00 0.00 +0.192 A ATOM 6 O LIG 1 2.065 0.511 1.319 0.00 0.00 -0.450 OA ATOM 7 C LIG 1 3.335 0.512 0.837 0.00 0.00 +0.140 A ATOM 8 C LIG 1 3.504 1.550 -0.064 0.00 0.00 +0.056 A ATOM 9 C LIG 1 4.763 1.698 -0.655 0.00 0.00 +0.136 A ATOM 10 C LIG 1 5.795 0.811 -0.332 0.00 0.00 +0.062 A ATOM 11 C LIG 1 5.595 -0.239 0.577 0.00 0.00 +0.036 A ATOM 12 F LIG 1 4.991 2.685 -1.533 0.00 0.00 -0.205 F ATOM 13 C LIG 1 4.338 -0.392 1.188 0.00 0.00 +0.070 A ATOM 14 C LIG 1 2.253 2.220 -0.126 0.00 0.00 +0.066 A BRANCH 11 15 ATOM 15 N LIG 1 6.654 -1.116 0.900 0.00 0.00 -0.330 N ATOM 16 C LIG 1 6.551 -2.455 1.409 0.00 0.00 +0.106 C ATOM 17 C LIG 1 8.029 -2.617 1.043 0.00 0.00 +0.038 C ATOM 18 C LIG 1 7.798 -1.438 0.093 0.00 0.00 +0.106 C ENDBRANCH 11 15 ENDBRANCH 3 5 BRANCH 1 19 ATOM 19 S LIG 1 -2.297 2.892 0.258 0.00 0.00 +0.078 S ATOM 20 O LIG 1 -2.734 3.339 1.563 0.00 0.00 -0.150 OA ATOM 21 O LIG 1 -2.573 3.691 -0.919 0.00 0.00 -0.150 OA BRANCH 19 23 ATOM 22 C LIG 1 -2.430 0.492 -1.100 0.00 0.00 +0.147 A ATOM 23 C LIG 1 -2.933 1.264 -0.048 0.00 0.00 +0.150 A ATOM 24 C LIG 1 -3.951 0.780 0.790 0.00 0.00 +0.036 A ATOM 25 C LIG 1 -4.503 -0.500 0.603 0.00 0.00 -0.040 A ATOM 26 C LIG 1 -3.987 -1.266 -0.453 0.00 0.00 +0.008 A ATOM 27 C LIG 1 -2.966 -0.781 -1.286 0.00 0.00 +0.048 A BRANCH 25 28 ATOM 28 C LIG 1 -5.612 -1.008 1.540 0.00 0.00 -0.013 C ATOM 29 C LIG 1 -6.118 -2.427 1.197 0.00 0.00 +0.015 C ATOM 30 C LIG 1 -6.830 -0.060 1.467 0.00 0.00 +0.015 C ATOM 31 C LIG 1 -5.087 -1.049 2.991 0.00 0.00 +0.015 C ENDBRANCH 25 28 BRANCH 22 32 ATOM 32 O LIG 1 -1.413 1.023 -1.843 0.00 0.00 -0.487 OA BRANCH 32 34 ATOM 33 C LIG 1 -0.645 1.585 -4.015 0.00 0.00 +0.051 C ATOM 34 C LIG 1 -1.077 0.437 -3.105 0.00 0.00 +0.167 C ATOM 35 C LIG 1 0.079 -0.541 -2.917 0.00 0.00 +0.051 C ENDBRANCH 32 34 ENDBRANCH 22 32 ENDBRANCH 19 23 ENDBRANCH 1 19 TORSDOF 7