REMARK Name = BDB019373 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.599 -3.006 0.720 0.00 0.00 +0.164 C ATOM 2 N LIG 1 0.061 -2.809 -0.638 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -1.219 -2.464 -1.012 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -1.488 -2.253 -2.202 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 1.007 -3.282 -1.641 0.00 0.00 +0.140 C ATOM 6 C LIG 1 1.895 -4.265 -0.883 0.00 0.00 +0.134 C ATOM 7 C LIG 1 1.979 -3.655 0.506 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 0.931 -0.578 0.721 0.00 0.00 -0.310 N ATOM 9 H LIG 1 0.723 -0.655 -0.266 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 0.817 -1.701 1.504 0.00 0.00 +0.234 C ATOM 11 O LIG 1 1.009 -1.710 2.717 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 1.173 0.733 1.270 0.00 0.00 +0.139 C BRANCH 12 16 ATOM 13 C LIG 1 5.238 1.914 0.372 0.00 0.00 -0.010 A ATOM 14 C LIG 1 4.177 2.352 -0.432 0.00 0.00 +0.009 A ATOM 15 C LIG 1 2.862 1.979 -0.141 0.00 0.00 +0.006 A ATOM 16 C LIG 1 2.583 1.168 0.966 0.00 0.00 -0.030 A ATOM 17 C LIG 1 3.644 0.724 1.767 0.00 0.00 +0.006 A ATOM 18 C LIG 1 4.959 1.097 1.475 0.00 0.00 +0.009 A BRANCH 13 21 ATOM 19 C LIG 1 6.500 4.884 0.236 0.00 0.00 +0.067 C ATOM 20 C LIG 1 7.176 3.583 -0.017 0.00 0.00 +0.053 A ATOM 21 C LIG 1 6.609 2.318 0.063 0.00 0.00 +0.042 A ATOM 22 S LIG 1 7.798 1.130 -0.302 0.00 0.00 -0.075 S ATOM 23 C LIG 1 8.949 2.374 -0.537 0.00 0.00 +0.156 A ATOM 24 N LIG 1 8.519 3.603 -0.367 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 1.263 -5.542 -0.803 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 1.882 -6.150 -0.363 0.00 0.00 +0.210 HD ENDBRANCH 6 25 BRANCH 3 27 ATOM 27 C LIG 1 -2.329 -2.325 0.064 0.00 0.00 +0.164 C BRANCH 27 28 ATOM 28 C LIG 1 -3.258 -3.581 0.169 0.00 0.00 -0.011 C ATOM 29 C LIG 1 -3.949 -3.927 -1.166 0.00 0.00 +0.013 C ATOM 30 C LIG 1 -4.355 -3.312 1.223 0.00 0.00 +0.013 C ATOM 31 C LIG 1 -2.470 -4.821 0.630 0.00 0.00 +0.013 C ENDBRANCH 27 28 BRANCH 27 32 ATOM 32 N LIG 1 -3.095 -1.138 -0.348 0.00 0.00 -0.304 N ATOM 33 H LIG 1 -3.434 -1.166 -1.305 0.00 0.00 +0.149 HD ATOM 34 C LIG 1 -2.821 0.112 0.159 0.00 0.00 +0.214 C ATOM 35 O LIG 1 -2.059 0.307 1.097 0.00 0.00 -0.276 OA BRANCH 34 36 ATOM 36 C LIG 1 -3.564 1.215 -0.564 0.00 0.00 +0.100 C BRANCH 36 37 ATOM 37 C LIG 1 -3.241 2.586 0.024 0.00 0.00 +0.044 C BRANCH 37 38 ATOM 38 C LIG 1 -3.962 3.686 -0.715 0.00 0.00 -0.047 A ATOM 39 C LIG 1 -5.243 4.089 -0.315 0.00 0.00 +0.003 A ATOM 40 C LIG 1 -5.919 5.092 -1.012 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -5.323 5.697 -2.117 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -4.051 5.299 -2.526 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -3.374 4.297 -1.831 0.00 0.00 +0.003 A ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 27 32 ENDBRANCH 3 27 TORSDOF 11