REMARK Name = BDB050933 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.052 -1.131 0.070 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.137 -0.176 0.325 0.00 0.00 +0.234 C ATOM 3 N LIG 1 0.869 -0.465 1.464 0.00 0.00 -0.308 N ATOM 4 H LIG 1 0.766 -1.407 1.824 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 0.407 0.755 -0.437 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 2.183 0.138 1.666 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 2.456 0.446 3.155 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 2.062 -0.626 4.202 0.00 0.00 -0.009 C ATOM 9 C LIG 1 2.855 -1.934 4.050 0.00 0.00 +0.003 C ATOM 10 C LIG 1 2.803 -2.772 5.323 0.00 0.00 +0.000 C ATOM 11 C LIG 1 3.453 -2.046 6.502 0.00 0.00 +0.000 C ATOM 12 C LIG 1 3.420 -0.523 6.367 0.00 0.00 +0.000 C ATOM 13 C LIG 1 2.171 -0.048 5.635 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 3.325 -0.660 0.960 0.00 0.00 +0.143 C BRANCH 14 15 ATOM 15 O LIG 1 2.768 -1.619 0.042 0.00 0.00 -0.389 OA ATOM 16 H LIG 1 3.531 -2.104 -0.341 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 4.252 0.300 0.202 0.00 0.00 +0.129 C BRANCH 17 18 ATOM 18 C LIG 1 5.416 -0.426 -0.435 0.00 0.00 +0.216 C ATOM 19 N LIG 1 6.345 0.420 -0.998 0.00 0.00 -0.315 N ATOM 20 H LIG 1 6.133 1.409 -1.060 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 5.495 -1.651 -0.480 0.00 0.00 -0.276 OA BRANCH 19 22 ATOM 22 C LIG 1 7.459 -0.081 -1.781 0.00 0.00 +0.104 C BRANCH 22 23 ATOM 23 C LIG 1 7.031 -0.392 -3.217 0.00 0.00 +0.023 C BRANCH 23 24 ATOM 24 C LIG 1 8.166 -0.970 -4.067 0.00 0.00 +0.038 C BRANCH 24 25 ATOM 25 C LIG 1 9.271 0.012 -4.342 0.00 0.00 -0.029 A ATOM 26 C LIG 1 10.523 -0.126 -3.749 0.00 0.00 +0.114 A ATOM 27 N LIG 1 11.552 0.729 -3.942 0.00 0.00 -0.263 NA ATOM 28 C LIG 1 11.330 1.767 -4.776 0.00 0.00 +0.111 A ATOM 29 C LIG 1 10.126 1.991 -5.422 0.00 0.00 +0.020 A ATOM 30 C LIG 1 9.083 1.098 -5.200 0.00 0.00 +0.006 A ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 31 ATOM 31 N LIG 1 -1.911 -0.488 -0.921 0.00 0.00 -0.302 N ATOM 32 H LIG 1 -1.455 -0.272 -1.800 0.00 0.00 +0.150 HD ATOM 33 C LIG 1 -2.924 0.355 -0.519 0.00 0.00 +0.234 C ATOM 34 O LIG 1 -3.302 0.441 0.650 0.00 0.00 -0.274 OA BRANCH 33 35 ATOM 35 C LIG 1 -3.535 1.214 -1.643 0.00 0.00 +0.163 C BRANCH 35 36 ATOM 36 N LIG 1 -4.822 1.700 -1.143 0.00 0.00 -0.304 N ATOM 37 H LIG 1 -4.769 2.227 -0.278 0.00 0.00 +0.149 HD ATOM 38 C LIG 1 -5.958 0.953 -1.344 0.00 0.00 +0.214 C ATOM 39 O LIG 1 -6.020 -0.009 -2.102 0.00 0.00 -0.276 OA BRANCH 38 40 ATOM 40 C LIG 1 -7.137 1.381 -0.499 0.00 0.00 +0.105 C BRANCH 40 41 ATOM 41 C LIG 1 -7.130 0.662 0.854 0.00 0.00 +0.051 C ATOM 42 C LIG 1 -8.287 1.054 1.754 0.00 0.00 -0.017 A ATOM 43 C LIG 1 -8.799 0.010 2.531 0.00 0.00 +0.092 A ATOM 44 C LIG 1 -9.844 0.157 3.428 0.00 0.00 +0.027 A ATOM 45 C LIG 1 -10.386 1.431 3.576 0.00 0.00 +0.002 A ATOM 46 C LIG 1 -9.878 2.507 2.834 0.00 0.00 +0.000 A ATOM 47 S LIG 1 -8.008 -1.506 2.162 0.00 0.00 -0.002 S ATOM 48 O LIG 1 -7.020 -1.750 3.191 0.00 0.00 -0.169 OA ATOM 49 O LIG 1 -9.028 -2.467 1.794 0.00 0.00 -0.169 OA ATOM 50 C LIG 1 -8.824 2.325 1.927 0.00 0.00 +0.006 A ATOM 51 C LIG 1 -7.212 -0.873 0.684 0.00 0.00 +0.180 C ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 35 36 BRANCH 35 52 ATOM 52 C LIG 1 -2.574 2.363 -1.986 0.00 0.00 +0.067 C BRANCH 52 53 ATOM 53 C LIG 1 -3.048 3.221 -3.137 0.00 0.00 -0.045 A ATOM 54 C LIG 1 -3.425 4.553 -2.922 0.00 0.00 +0.004 A ATOM 55 C LIG 1 -3.861 5.348 -3.984 0.00 0.00 +0.000 A ATOM 56 C LIG 1 -3.926 4.818 -5.271 0.00 0.00 +0.000 A ATOM 57 C LIG 1 -3.550 3.496 -5.497 0.00 0.00 +0.000 A ATOM 58 C LIG 1 -3.112 2.700 -4.437 0.00 0.00 +0.004 A ENDBRANCH 52 53 ENDBRANCH 35 52 ENDBRANCH 33 35 ENDBRANCH 1 31 BRANCH 1 59 ATOM 59 C LIG 1 -0.544 -2.486 -0.445 0.00 0.00 +0.034 C BRANCH 59 61 ATOM 60 C LIG 1 -1.036 -4.770 -1.372 0.00 0.00 +0.007 C ATOM 61 C LIG 1 -1.654 -3.506 -0.770 0.00 0.00 -0.015 C ATOM 62 C LIG 1 -2.487 -3.871 0.460 0.00 0.00 +0.007 C ENDBRANCH 59 61 ENDBRANCH 1 59 TORSDOF 21