REMARK Name = BDB043250 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.297 -1.444 -2.170 0.00 0.00 +0.121 A ATOM 2 C LIG 1 -1.442 -1.881 -2.822 0.00 0.00 +0.046 A ATOM 3 C LIG 1 -2.631 -2.010 -2.104 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -2.699 -1.684 -0.734 0.00 0.00 -0.044 A ATOM 5 C LIG 1 -1.530 -1.236 -0.106 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -0.336 -1.107 -0.822 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 0.868 -1.281 -2.864 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 1.595 -2.516 -2.933 0.00 0.00 +0.235 C BRANCH 8 9 ATOM 9 C LIG 1 3.071 -2.262 -2.628 0.00 0.00 +0.097 C BRANCH 9 12 ATOM 10 C LIG 1 3.012 -4.343 -0.119 0.00 0.00 +0.053 C ATOM 11 C LIG 1 3.305 -2.885 -0.128 0.00 0.00 +0.011 A ATOM 12 C LIG 1 3.332 -1.987 -1.177 0.00 0.00 +0.057 A ATOM 13 N LIG 1 3.643 -0.688 -0.810 0.00 0.00 -0.229 NA ATOM 14 C LIG 1 3.831 -0.569 0.487 0.00 0.00 +0.161 A ATOM 15 S LIG 1 3.646 -2.067 1.335 0.00 0.00 -0.057 S BRANCH 14 16 ATOM 16 N LIG 1 4.136 0.613 1.091 0.00 0.00 -0.307 N ATOM 17 C LIG 1 4.406 1.793 0.260 0.00 0.00 +0.122 C ATOM 18 C LIG 1 5.545 2.635 0.879 0.00 0.00 +0.103 C ATOM 19 N LIG 1 5.265 3.127 2.246 0.00 0.00 -0.302 NA ATOM 20 C LIG 1 6.509 3.346 2.978 0.00 0.00 +0.105 C ATOM 21 C LIG 1 4.350 2.221 2.972 0.00 0.00 +0.103 C ATOM 22 C LIG 1 4.379 0.740 2.528 0.00 0.00 +0.122 C ENDBRANCH 14 16 ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 23 ATOM 23 C LIG 1 -4.040 -1.861 -0.046 0.00 0.00 +0.086 C BRANCH 23 24 ATOM 24 C LIG 1 -4.341 -1.249 1.353 0.00 0.00 +0.192 C BRANCH 24 25 ATOM 25 C LIG 1 -3.985 0.217 1.634 0.00 0.00 +0.006 A ATOM 26 C LIG 1 -4.101 1.267 0.691 0.00 0.00 +0.029 A ATOM 27 C LIG 1 -3.798 2.599 1.044 0.00 0.00 +0.012 A ATOM 28 C LIG 1 -3.367 2.917 2.327 0.00 0.00 +0.001 A ATOM 29 C LIG 1 -3.271 1.914 3.278 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -3.592 0.594 2.942 0.00 0.00 +0.008 A BRANCH 26 31 ATOM 31 C LIG 1 -4.655 1.097 -0.676 0.00 0.00 +0.194 C ATOM 32 O LIG 1 -5.801 0.672 -0.798 0.00 0.00 -0.287 OA BRANCH 31 33 ATOM 33 C LIG 1 -3.877 1.488 -1.890 0.00 0.00 +0.022 A ATOM 34 C LIG 1 -4.551 1.544 -3.118 0.00 0.00 +0.012 A ATOM 35 C LIG 1 -3.867 1.881 -4.287 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -2.502 2.158 -4.239 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -1.822 2.100 -3.024 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -2.506 1.769 -1.851 0.00 0.00 +0.012 A ENDBRANCH 31 33 ENDBRANCH 26 31 ENDBRANCH 24 25 BRANCH 24 39 ATOM 39 C LIG 1 -3.819 -2.292 2.374 0.00 0.00 +0.342 C ATOM 40 O LIG 1 -4.494 -3.200 2.850 0.00 0.00 -0.247 OA BRANCH 39 41 ATOM 41 O LIG 1 -2.515 -2.215 2.701 0.00 0.00 -0.478 OA ATOM 42 H LIG 1 -2.375 -2.974 3.308 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 24 39 BRANCH 24 43 ATOM 43 O LIG 1 -5.781 -1.287 1.546 0.00 0.00 -0.373 OA ATOM 44 H LIG 1 -6.041 -2.226 1.597 0.00 0.00 +0.211 HD ENDBRANCH 24 43 ENDBRANCH 23 24 ENDBRANCH 4 23 TORSDOF 13