REMARK Name = BDB004311 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.815 0.949 0.503 0.00 0.00 +0.003 C ATOM 2 C LIG 1 0.009 -0.063 -0.338 0.00 0.00 +0.005 C ATOM 3 C LIG 1 -1.130 -0.724 0.439 0.00 0.00 +0.010 C ATOM 4 C LIG 1 -2.059 0.336 1.034 0.00 0.00 +0.002 C ATOM 5 C LIG 1 -3.300 -0.268 1.736 0.00 0.00 +0.113 C ATOM 6 N LIG 1 -4.088 0.722 1.059 0.00 0.00 -0.329 N ATOM 7 C LIG 1 -3.092 0.945 0.050 0.00 0.00 +0.113 C ATOM 8 C LIG 1 -1.292 1.343 1.901 0.00 0.00 +0.010 C ATOM 9 C LIG 1 -0.165 1.986 1.093 0.00 0.00 +0.005 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -5.487 0.707 0.881 0.00 0.00 +0.030 A ATOM 11 C LIG 1 -6.318 0.016 1.770 0.00 0.00 +0.023 A ATOM 12 C LIG 1 -7.706 -0.008 1.592 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -8.309 0.665 0.519 0.00 0.00 -0.039 A ATOM 14 C LIG 1 -7.478 1.376 -0.358 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -6.089 1.398 -0.175 0.00 0.00 +0.023 A BRANCH 13 16 ATOM 16 C LIG 1 -9.826 0.583 0.340 0.00 0.00 +0.063 C ATOM 17 C LIG 1 -10.314 -0.548 -0.602 0.00 0.00 +0.068 C ATOM 18 C LIG 1 -10.150 -0.095 -2.055 0.00 0.00 +0.238 C ATOM 19 O LIG 1 -10.946 1.058 -2.357 0.00 0.00 -0.491 OA ATOM 20 C LIG 1 -10.946 2.047 -1.412 0.00 0.00 +0.128 A ATOM 21 C LIG 1 -11.523 3.255 -1.806 0.00 0.00 +0.091 A ATOM 22 C LIG 1 -11.579 4.319 -0.913 0.00 0.00 +0.120 A ATOM 23 C LIG 1 -11.072 4.197 0.375 0.00 0.00 +0.046 A ATOM 24 C LIG 1 -10.504 2.986 0.774 0.00 0.00 +0.011 A ATOM 25 C LIG 1 -10.441 1.897 -0.114 0.00 0.00 +0.003 A BRANCH 17 26 ATOM 26 C LIG 1 -9.755 -1.926 -0.288 0.00 0.00 -0.040 A ATOM 27 C LIG 1 -10.432 -2.745 0.631 0.00 0.00 +0.004 A ATOM 28 C LIG 1 -9.944 -4.012 0.956 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -8.769 -4.477 0.371 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -8.081 -3.675 -0.535 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -8.569 -2.407 -0.863 0.00 0.00 +0.004 A ENDBRANCH 17 26 BRANCH 22 32 ATOM 32 O LIG 1 -12.146 5.483 -1.344 0.00 0.00 -0.507 OA ATOM 33 H LIG 1 -12.113 6.129 -0.620 0.00 0.00 +0.292 HD ENDBRANCH 22 32 ENDBRANCH 13 16 ENDBRANCH 6 10 BRANCH 1 34 ATOM 34 C LIG 1 1.672 0.307 1.627 0.00 0.00 +0.088 C BRANCH 34 45 ATOM 35 N LIG 1 11.477 -0.642 -0.266 0.00 0.00 -0.282 N ATOM 36 C LIG 1 10.975 -1.790 0.332 0.00 0.00 +0.248 C ATOM 37 O LIG 1 11.599 -2.728 0.787 0.00 0.00 -0.270 OA ATOM 38 C LIG 1 9.514 -1.668 0.320 0.00 0.00 +0.045 A ATOM 39 C LIG 1 9.181 -0.489 -0.339 0.00 0.00 -0.016 A ATOM 40 C LIG 1 7.853 -0.132 -0.512 0.00 0.00 +0.032 A ATOM 41 C LIG 1 6.838 -0.965 -0.004 0.00 0.00 +0.073 A ATOM 42 N LIG 1 5.490 -0.668 -0.223 0.00 0.00 -0.318 N ATOM 43 C LIG 1 4.553 -1.760 0.132 0.00 0.00 +0.125 C ATOM 44 C LIG 1 3.105 -1.231 0.278 0.00 0.00 +0.110 C ATOM 45 N LIG 1 3.009 -0.166 1.275 0.00 0.00 -0.299 NA ATOM 46 C LIG 1 4.013 0.895 1.083 0.00 0.00 +0.103 C ATOM 47 C LIG 1 5.035 -2.451 1.412 0.00 0.00 +0.252 C ATOM 48 O LIG 1 6.322 -3.051 1.215 0.00 0.00 -0.488 OA ATOM 49 C LIG 1 4.986 0.710 -0.112 0.00 0.00 +0.121 C ATOM 50 C LIG 1 7.228 -2.162 0.674 0.00 0.00 +0.142 A ATOM 51 C LIG 1 8.567 -2.527 0.830 0.00 0.00 +0.061 A ATOM 52 C LIG 1 10.419 0.202 -0.807 0.00 0.00 +0.144 C BRANCH 35 59 ATOM 53 O LIG 1 16.078 0.901 -2.822 0.00 0.00 -0.275 OA ATOM 54 C LIG 1 15.179 0.431 -2.131 0.00 0.00 +0.219 C ATOM 55 N LIG 1 14.366 -0.566 -2.608 0.00 0.00 -0.255 N ATOM 56 H LIG 1 14.515 -0.803 -3.580 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 13.121 -0.894 -2.119 0.00 0.00 +0.240 C ATOM 58 O LIG 1 12.293 -1.433 -2.848 0.00 0.00 -0.273 OA ATOM 59 C LIG 1 12.879 -0.521 -0.646 0.00 0.00 +0.163 C ATOM 60 C LIG 1 13.433 0.877 -0.394 0.00 0.00 +0.041 C ATOM 61 C LIG 1 14.920 0.896 -0.717 0.00 0.00 +0.098 C ENDBRANCH 35 59 ENDBRANCH 34 45 ENDBRANCH 1 34 TORSDOF 7