REMARK Name = BDB043666 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.079 2.701 1.054 0.00 0.00 +0.164 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.199 0.525 1.176 0.00 0.00 -0.308 N ATOM 3 H LIG 1 0.754 0.442 0.258 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.767 1.619 1.909 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.885 1.700 3.128 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 1.581 -0.729 1.821 0.00 0.00 +0.105 C BRANCH 6 7 ATOM 7 C LIG 1 1.561 -1.917 0.827 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 2.695 -2.103 -0.203 0.00 0.00 -0.009 C ATOM 9 C LIG 1 2.479 -3.461 -0.923 0.00 0.00 +0.003 C ATOM 10 C LIG 1 3.029 -3.471 -2.343 0.00 0.00 +0.000 C ATOM 11 C LIG 1 2.349 -2.414 -3.215 0.00 0.00 +0.000 C ATOM 12 C LIG 1 1.955 -1.155 -2.440 0.00 0.00 +0.000 C ATOM 13 C LIG 1 2.843 -0.953 -1.218 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 2.791 -0.638 2.804 0.00 0.00 +0.177 C BRANCH 14 19 ATOM 15 N LIG 1 6.221 0.389 2.044 0.00 0.00 -0.264 N ATOM 16 C LIG 1 5.985 0.826 3.327 0.00 0.00 +0.403 C ATOM 17 O LIG 1 6.813 1.253 4.116 0.00 0.00 -0.226 OA ATOM 18 O LIG 1 4.657 0.698 3.614 0.00 0.00 -0.443 OA ATOM 19 C LIG 1 3.953 0.293 2.406 0.00 0.00 +0.225 C ATOM 20 C LIG 1 5.062 -0.305 1.565 0.00 0.00 +0.158 C BRANCH 15 22 ATOM 21 C LIG 1 8.125 -1.196 2.030 0.00 0.00 +0.024 C ATOM 22 C LIG 1 7.553 0.125 1.538 0.00 0.00 +0.108 C ENDBRANCH 15 22 ENDBRANCH 14 19 BRANCH 14 23 ATOM 23 O LIG 1 3.283 -1.950 3.118 0.00 0.00 -0.386 OA ATOM 24 H LIG 1 2.633 -2.354 3.722 0.00 0.00 +0.210 HD ENDBRANCH 14 23 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 25 ATOM 25 N LIG 1 -1.270 2.221 0.727 0.00 0.00 -0.303 N ATOM 26 H LIG 1 -1.991 2.382 1.419 0.00 0.00 +0.149 HD ATOM 27 C LIG 1 -1.500 1.353 -0.309 0.00 0.00 +0.217 C ATOM 28 O LIG 1 -0.585 0.932 -1.016 0.00 0.00 -0.275 OA BRANCH 27 29 ATOM 29 C LIG 1 -2.940 0.904 -0.517 0.00 0.00 +0.088 C BRANCH 29 30 ATOM 30 C LIG 1 -3.846 2.125 -0.753 0.00 0.00 +0.048 C BRANCH 30 31 ATOM 31 C LIG 1 -5.185 1.742 -1.341 0.00 0.00 -0.047 A ATOM 32 C LIG 1 -5.282 1.339 -2.681 0.00 0.00 +0.003 A ATOM 33 C LIG 1 -6.511 0.948 -3.215 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -7.655 0.959 -2.419 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -7.572 1.368 -1.089 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -6.344 1.759 -0.552 0.00 0.00 +0.003 A ENDBRANCH 30 31 ENDBRANCH 29 30 BRANCH 29 37 ATOM 37 C LIG 1 -3.403 0.048 0.667 0.00 0.00 +0.109 C BRANCH 37 38 ATOM 38 C LIG 1 -2.737 -1.314 0.644 0.00 0.00 +0.216 C ATOM 39 N LIG 1 -3.204 -2.263 -0.246 0.00 0.00 -0.297 N ATOM 40 C LIG 1 -2.517 -3.554 -0.325 0.00 0.00 +0.136 C ATOM 41 C LIG 1 -2.669 -4.179 -1.715 0.00 0.00 +0.179 C ATOM 42 O LIG 1 -4.035 -4.380 -2.113 0.00 0.00 -0.377 OA ATOM 43 C LIG 1 -4.967 -3.494 -1.480 0.00 0.00 +0.179 C ATOM 44 C LIG 1 -4.371 -2.126 -1.129 0.00 0.00 +0.136 C ATOM 45 O LIG 1 -1.782 -1.530 1.393 0.00 0.00 -0.276 OA ENDBRANCH 37 38 ENDBRANCH 29 37 ENDBRANCH 27 29 ENDBRANCH 1 25 BRANCH 1 46 ATOM 46 C LIG 1 0.040 4.033 1.822 0.00 0.00 +0.074 C BRANCH 46 47 ATOM 47 C LIG 1 -0.509 5.153 0.979 0.00 0.00 -0.008 A ATOM 48 S LIG 1 -2.163 5.589 1.087 0.00 0.00 -0.102 S ATOM 49 C LIG 1 -1.984 6.805 -0.101 0.00 0.00 +0.045 A ATOM 50 C LIG 1 -0.690 6.891 -0.564 0.00 0.00 +0.008 A ATOM 51 C LIG 1 0.164 5.940 0.064 0.00 0.00 +0.011 A ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 16