REMARK Name = BDB019394 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.039 0.562 2.168 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -1.315 0.685 2.732 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -2.429 0.274 1.988 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -3.203 -0.596 2.408 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -1.210 0.048 4.045 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -0.195 -1.103 3.859 0.00 0.00 +0.134 C ATOM 7 C LIG 1 0.396 -0.895 2.454 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 0.541 0.277 -0.241 0.00 0.00 -0.310 N ATOM 9 H LIG 1 -0.061 -0.545 -0.220 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 0.468 1.155 0.815 0.00 0.00 +0.234 C ATOM 11 O LIG 1 0.664 2.364 0.687 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 0.902 0.727 -1.567 0.00 0.00 +0.139 C BRANCH 12 16 ATOM 13 C LIG 1 5.156 0.249 -2.208 0.00 0.00 -0.010 A ATOM 14 C LIG 1 4.269 -0.789 -2.521 0.00 0.00 +0.009 A ATOM 15 C LIG 1 2.894 -0.635 -2.318 0.00 0.00 +0.006 A ATOM 16 C LIG 1 2.381 0.563 -1.805 0.00 0.00 -0.030 A ATOM 17 C LIG 1 3.270 1.595 -1.478 0.00 0.00 +0.006 A ATOM 18 C LIG 1 4.644 1.441 -1.680 0.00 0.00 +0.009 A BRANCH 13 21 ATOM 19 C LIG 1 7.535 0.387 -0.027 0.00 0.00 +0.067 C ATOM 20 C LIG 1 7.641 0.160 -1.493 0.00 0.00 +0.053 A ATOM 21 C LIG 1 6.596 0.092 -2.406 0.00 0.00 +0.042 A ATOM 22 S LIG 1 7.226 -0.200 -3.979 0.00 0.00 -0.075 S ATOM 23 C LIG 1 8.809 -0.204 -3.332 0.00 0.00 +0.156 A ATOM 24 N LIG 1 8.908 -0.012 -2.037 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 0.859 -1.012 4.814 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 0.477 -1.197 5.690 0.00 0.00 +0.210 HD ENDBRANCH 6 25 BRANCH 3 27 ATOM 27 C LIG 1 -2.751 1.020 0.668 0.00 0.00 +0.162 C BRANCH 27 28 ATOM 28 N LIG 1 -3.536 0.091 -0.158 0.00 0.00 -0.300 N ATOM 29 H LIG 1 -4.494 -0.051 0.141 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 -2.919 -0.977 -0.772 0.00 0.00 +0.246 C ATOM 31 O LIG 1 -1.707 -1.168 -0.758 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 -3.816 -1.978 -1.396 0.00 0.00 +0.054 A ATOM 33 C LIG 1 -4.865 -1.630 -2.259 0.00 0.00 +0.064 A ATOM 34 C LIG 1 -5.666 -2.643 -2.807 0.00 0.00 +0.019 A ATOM 35 C LIG 1 -5.417 -3.985 -2.508 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -4.361 -4.327 -1.665 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -3.559 -3.328 -1.113 0.00 0.00 +0.014 A BRANCH 33 38 ATOM 38 C LIG 1 -5.133 -0.272 -2.632 0.00 0.00 +0.100 C ATOM 39 N LIG 1 -5.379 0.821 -2.935 0.00 0.00 -0.191 NA ENDBRANCH 33 38 ENDBRANCH 30 32 ENDBRANCH 27 28 BRANCH 27 40 ATOM 40 C LIG 1 -3.519 2.345 0.886 0.00 0.00 +0.012 C ATOM 41 C LIG 1 -4.725 2.215 1.822 0.00 0.00 +0.009 C ATOM 42 C LIG 1 -2.600 3.464 1.379 0.00 0.00 +0.009 C ENDBRANCH 27 40 ENDBRANCH 3 27 TORSDOF 10