REMARK Name = BDB019334 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.189 1.416 0.157 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -1.998 1.820 -0.414 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -1.146 1.103 -1.364 0.00 0.00 +0.164 C ATOM 4 C LIG 1 -0.187 2.183 -1.867 0.00 0.00 +0.065 C ATOM 5 C LIG 1 0.007 3.069 -0.638 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -1.384 3.076 -0.004 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -3.738 2.117 1.011 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -0.362 -0.049 -0.691 0.00 0.00 +0.234 C ATOM 9 N LIG 1 0.436 -0.769 -1.557 0.00 0.00 -0.310 N ATOM 10 H LIG 1 0.570 -0.439 -2.503 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 -0.463 -0.321 0.503 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 1.393 -1.737 -1.067 0.00 0.00 +0.139 C BRANCH 12 13 ATOM 13 C LIG 1 2.743 -1.087 -0.901 0.00 0.00 -0.030 A ATOM 14 C LIG 1 3.695 -1.137 -1.928 0.00 0.00 +0.006 A ATOM 15 C LIG 1 4.928 -0.494 -1.782 0.00 0.00 +0.009 A ATOM 16 C LIG 1 5.229 0.218 -0.614 0.00 0.00 -0.010 A ATOM 17 C LIG 1 4.276 0.271 0.410 0.00 0.00 +0.009 A ATOM 18 C LIG 1 3.044 -0.373 0.267 0.00 0.00 +0.006 A BRANCH 16 19 ATOM 19 C LIG 1 6.523 0.882 -0.470 0.00 0.00 +0.042 A ATOM 20 C LIG 1 7.810 0.373 -0.495 0.00 0.00 +0.059 A ATOM 21 N LIG 1 8.833 1.290 -0.357 0.00 0.00 -0.251 NA ATOM 22 C LIG 1 8.315 2.489 -0.214 0.00 0.00 +0.156 A ATOM 23 S LIG 1 6.604 2.587 -0.248 0.00 0.00 -0.075 S BRANCH 20 24 ATOM 24 C LIG 1 8.134 -1.142 -0.667 0.00 0.00 +0.039 C ATOM 25 C LIG 1 7.752 -2.107 0.425 0.00 0.00 +0.010 C ATOM 26 C LIG 1 9.195 -1.759 0.207 0.00 0.00 +0.010 C ENDBRANCH 20 24 ENDBRANCH 16 19 ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 5 27 ATOM 27 O LIG 1 0.433 4.364 -1.021 0.00 0.00 -0.390 OA ATOM 28 H LIG 1 1.352 4.295 -1.333 0.00 0.00 +0.210 HD ENDBRANCH 5 27 BRANCH 1 29 ATOM 29 C LIG 1 -3.811 0.072 -0.310 0.00 0.00 +0.165 C BRANCH 29 30 ATOM 30 N LIG 1 -4.449 -0.607 0.827 0.00 0.00 -0.281 N ATOM 31 C LIG 1 -5.740 -0.418 1.300 0.00 0.00 +0.248 C ATOM 32 O LIG 1 -6.689 0.140 0.786 0.00 0.00 -0.270 OA ATOM 33 C LIG 1 -5.818 -1.072 2.612 0.00 0.00 +0.042 A ATOM 34 C LIG 1 -4.557 -1.564 2.930 0.00 0.00 -0.018 A ATOM 35 C LIG 1 -4.346 -2.231 4.124 0.00 0.00 +0.006 A ATOM 36 C LIG 1 -5.435 -2.396 4.988 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -6.707 -1.893 4.654 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -6.908 -1.218 3.449 0.00 0.00 +0.013 A ATOM 39 C LIG 1 -3.599 -1.224 1.843 0.00 0.00 +0.144 C ENDBRANCH 29 30 BRANCH 29 41 ATOM 40 C LIG 1 -5.366 -1.078 -2.002 0.00 0.00 +0.009 C ATOM 41 C LIG 1 -4.603 0.199 -1.640 0.00 0.00 +0.012 C ATOM 42 C LIG 1 -5.493 1.437 -1.774 0.00 0.00 +0.009 C ENDBRANCH 29 41 ENDBRANCH 1 29 TORSDOF 9