REMARK Name = BDB019393 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.000 1.429 1.025 0.00 0.00 +0.164 C ATOM 2 N LIG 1 1.302 1.742 0.428 0.00 0.00 -0.286 N ATOM 3 C LIG 1 2.211 0.735 0.176 0.00 0.00 +0.237 C ATOM 4 O LIG 1 1.970 -0.412 0.570 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 1.481 3.188 0.318 0.00 0.00 +0.140 C ATOM 6 C LIG 1 0.623 3.729 1.459 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -0.570 2.778 1.498 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 -1.315 -0.465 0.195 0.00 0.00 -0.310 N ATOM 9 H LIG 1 -0.890 -0.982 0.962 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -0.910 0.826 -0.061 0.00 0.00 +0.234 C ATOM 11 O LIG 1 -1.220 1.452 -1.077 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 -2.191 -1.191 -0.694 0.00 0.00 +0.139 C BRANCH 12 16 ATOM 13 C LIG 1 -6.303 -0.756 0.585 0.00 0.00 -0.010 A ATOM 14 C LIG 1 -5.699 0.221 -0.213 0.00 0.00 +0.009 A ATOM 15 C LIG 1 -4.374 0.068 -0.629 0.00 0.00 +0.006 A ATOM 16 C LIG 1 -3.627 -1.058 -0.250 0.00 0.00 -0.030 A ATOM 17 C LIG 1 -4.229 -2.026 0.566 0.00 0.00 +0.006 A ATOM 18 C LIG 1 -5.560 -1.879 0.974 0.00 0.00 +0.009 A BRANCH 13 21 ATOM 19 C LIG 1 -8.881 -2.399 -0.417 0.00 0.00 +0.067 C ATOM 20 C LIG 1 -8.826 -1.316 0.602 0.00 0.00 +0.053 A ATOM 21 C LIG 1 -7.695 -0.614 1.001 0.00 0.00 +0.042 A ATOM 22 S LIG 1 -8.130 0.566 2.171 0.00 0.00 -0.075 S ATOM 23 C LIG 1 -9.762 0.065 2.055 0.00 0.00 +0.156 A ATOM 24 N LIG 1 -10.009 -0.916 1.213 0.00 0.00 -0.252 NA ENDBRANCH 13 21 ENDBRANCH 12 16 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 25 ATOM 25 O LIG 1 1.346 3.651 2.692 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 1.623 2.725 2.822 0.00 0.00 +0.210 HD ENDBRANCH 6 25 BRANCH 3 27 ATOM 27 C LIG 1 3.534 1.095 -0.567 0.00 0.00 +0.165 C BRANCH 27 28 ATOM 28 N LIG 1 4.507 -0.002 -0.455 0.00 0.00 -0.281 N ATOM 29 C LIG 1 4.465 -1.212 -1.133 0.00 0.00 +0.248 C ATOM 30 O LIG 1 3.743 -1.574 -2.042 0.00 0.00 -0.270 OA ATOM 31 C LIG 1 5.501 -2.070 -0.541 0.00 0.00 +0.043 A ATOM 32 C LIG 1 6.060 -1.393 0.539 0.00 0.00 +0.000 A ATOM 33 C LIG 1 7.040 -2.003 1.296 0.00 0.00 +0.046 A ATOM 34 C LIG 1 7.460 -3.293 0.942 0.00 0.00 +0.020 A ATOM 35 C LIG 1 6.890 -3.958 -0.159 0.00 0.00 +0.002 A ATOM 36 CL LIG 1 7.726 -1.220 2.664 0.00 0.00 -0.083 Cl ATOM 37 C LIG 1 5.891 -3.345 -0.914 0.00 0.00 +0.013 A ATOM 38 C LIG 1 5.412 -0.061 0.687 0.00 0.00 +0.146 C ENDBRANCH 27 28 BRANCH 27 39 ATOM 39 C LIG 1 3.347 1.697 -1.987 0.00 0.00 +0.012 C ATOM 40 C LIG 1 4.686 1.981 -2.675 0.00 0.00 +0.009 C ATOM 41 C LIG 1 2.416 0.928 -2.929 0.00 0.00 +0.009 C ENDBRANCH 27 39 ENDBRANCH 3 27 TORSDOF 8