REMARK Name = BDB004254 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.635 -1.942 1.755 0.00 0.00 +0.003 C ATOM 2 C LIG 1 0.418 -1.181 0.436 0.00 0.00 +0.005 C ATOM 3 C LIG 1 -0.517 0.019 0.586 0.00 0.00 +0.010 C ATOM 4 C LIG 1 -1.861 -0.426 1.166 0.00 0.00 +0.002 C ATOM 5 C LIG 1 -2.836 -1.097 0.161 0.00 0.00 +0.113 C ATOM 6 N LIG 1 -3.863 -0.257 0.708 0.00 0.00 -0.329 N ATOM 7 C LIG 1 -2.922 0.702 1.212 0.00 0.00 +0.113 C ATOM 8 C LIG 1 -1.686 -1.153 2.507 0.00 0.00 +0.010 C ATOM 9 C LIG 1 -0.734 -2.338 2.348 0.00 0.00 +0.005 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -5.138 0.003 0.167 0.00 0.00 +0.030 A ATOM 11 C LIG 1 -5.737 -0.884 -0.732 0.00 0.00 +0.023 A ATOM 12 C LIG 1 -7.008 -0.629 -1.261 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -7.727 0.519 -0.895 0.00 0.00 -0.039 A ATOM 14 C LIG 1 -7.131 1.401 0.016 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -5.857 1.144 0.538 0.00 0.00 +0.023 A BRANCH 13 16 ATOM 16 C LIG 1 -9.124 0.746 -1.476 0.00 0.00 +0.063 C ATOM 17 C LIG 1 -10.290 0.183 -0.621 0.00 0.00 +0.068 C ATOM 18 C LIG 1 -10.594 1.161 0.517 0.00 0.00 +0.238 C ATOM 19 O LIG 1 -11.033 2.437 0.031 0.00 0.00 -0.491 OA ATOM 20 C LIG 1 -10.322 2.946 -1.021 0.00 0.00 +0.128 A ATOM 21 C LIG 1 -10.586 4.283 -1.329 0.00 0.00 +0.091 A ATOM 22 C LIG 1 -9.922 4.888 -2.390 0.00 0.00 +0.120 A ATOM 23 C LIG 1 -9.003 4.178 -3.152 0.00 0.00 +0.046 A ATOM 24 C LIG 1 -8.746 2.840 -2.853 0.00 0.00 +0.011 A ATOM 25 C LIG 1 -9.408 2.208 -1.786 0.00 0.00 +0.003 A BRANCH 17 26 ATOM 26 C LIG 1 -10.131 -1.269 -0.198 0.00 0.00 -0.040 A ATOM 27 C LIG 1 -10.588 -2.284 -1.054 0.00 0.00 +0.004 A ATOM 28 C LIG 1 -10.453 -3.629 -0.706 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -9.854 -3.979 0.501 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -9.386 -2.986 1.356 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -9.522 -1.639 1.010 0.00 0.00 +0.004 A ENDBRANCH 17 26 BRANCH 22 32 ATOM 32 O LIG 1 -10.149 6.192 -2.719 0.00 0.00 -0.507 OA ATOM 33 H LIG 1 -10.814 6.553 -2.110 0.00 0.00 +0.292 HD ENDBRANCH 22 32 ENDBRANCH 13 16 ENDBRANCH 6 10 BRANCH 1 34 ATOM 34 C LIG 1 1.489 -1.188 2.808 0.00 0.00 +0.088 C BRANCH 34 45 ATOM 35 N LIG 1 11.200 -0.238 -0.420 0.00 0.00 -0.282 N ATOM 36 C LIG 1 10.443 0.687 -1.117 0.00 0.00 +0.248 C ATOM 37 O LIG 1 10.801 1.442 -1.998 0.00 0.00 -0.270 OA ATOM 38 C LIG 1 9.069 0.572 -0.616 0.00 0.00 +0.045 A ATOM 39 C LIG 1 9.032 -0.461 0.314 0.00 0.00 -0.016 A ATOM 40 C LIG 1 7.846 -0.790 0.954 0.00 0.00 +0.032 A ATOM 41 C LIG 1 6.672 -0.073 0.654 0.00 0.00 +0.073 A ATOM 42 N LIG 1 5.457 -0.371 1.270 0.00 0.00 -0.318 N ATOM 43 C LIG 1 4.284 0.366 0.770 0.00 0.00 +0.125 C ATOM 44 C LIG 1 3.162 0.389 1.844 0.00 0.00 +0.110 C ATOM 45 N LIG 1 2.884 -0.903 2.487 0.00 0.00 -0.299 NA ATOM 46 C LIG 1 3.684 -2.010 1.967 0.00 0.00 +0.103 C ATOM 47 C LIG 1 4.689 1.794 0.399 0.00 0.00 +0.252 C ATOM 48 O LIG 1 5.693 1.799 -0.623 0.00 0.00 -0.488 OA ATOM 49 C LIG 1 5.197 -1.677 1.898 0.00 0.00 +0.121 C ATOM 50 C LIG 1 6.768 1.003 -0.282 0.00 0.00 +0.142 A ATOM 51 C LIG 1 7.958 1.317 -0.942 0.00 0.00 +0.061 A ATOM 52 C LIG 1 10.384 -1.073 0.450 0.00 0.00 +0.144 C BRANCH 35 59 ATOM 53 O LIG 1 14.678 1.306 -3.773 0.00 0.00 -0.275 OA ATOM 54 C LIG 1 14.051 0.798 -2.845 0.00 0.00 +0.219 C ATOM 55 N LIG 1 13.514 -0.456 -2.974 0.00 0.00 -0.255 N ATOM 56 H LIG 1 13.603 -0.872 -3.889 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 12.764 -1.160 -2.067 0.00 0.00 +0.240 C ATOM 58 O LIG 1 12.217 -2.217 -2.389 0.00 0.00 -0.273 OA ATOM 59 C LIG 1 12.601 -0.551 -0.673 0.00 0.00 +0.163 C ATOM 60 C LIG 1 13.590 0.575 -0.381 0.00 0.00 +0.041 C ATOM 61 C LIG 1 13.819 1.523 -1.544 0.00 0.00 +0.098 C ENDBRANCH 35 59 ENDBRANCH 34 45 ENDBRANCH 1 34 TORSDOF 7