REMARK Name = BDB004355 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.434 0.492 -2.098 0.00 0.00 +0.031 C ATOM 2 C LIG 1 -0.088 0.535 -1.990 0.00 0.00 +0.042 C ATOM 3 C LIG 1 -0.516 -0.937 -1.869 0.00 0.00 +0.073 C ATOM 4 C LIG 1 -0.836 -1.367 -0.430 0.00 0.00 +0.054 C ATOM 5 C LIG 1 -2.142 -0.758 0.074 0.00 0.00 +0.108 C ATOM 6 N LIG 1 -3.232 -1.085 -0.853 0.00 0.00 -0.330 N ATOM 7 C LIG 1 -3.008 -0.656 -2.244 0.00 0.00 +0.108 C ATOM 8 C LIG 1 -1.715 -1.273 -2.767 0.00 0.00 +0.054 C ATOM 9 O LIG 1 0.617 -1.711 -2.325 0.00 0.00 -0.373 OA ATOM 10 C LIG 1 1.610 -0.818 -2.845 0.00 0.00 +0.165 C ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -4.546 -0.865 -0.408 0.00 0.00 +0.030 A ATOM 12 C LIG 1 -4.882 0.030 0.614 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -6.209 0.197 1.033 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -7.251 -0.537 0.449 0.00 0.00 -0.039 A ATOM 15 C LIG 1 -6.923 -1.437 -0.573 0.00 0.00 +0.006 A ATOM 16 C LIG 1 -5.595 -1.594 -0.989 0.00 0.00 +0.023 A BRANCH 14 17 ATOM 17 C LIG 1 -8.684 -0.331 0.942 0.00 0.00 +0.063 C ATOM 18 C LIG 1 -9.526 0.681 0.124 0.00 0.00 +0.068 C ATOM 19 C LIG 1 -10.064 -0.009 -1.133 0.00 0.00 +0.238 C ATOM 20 O LIG 1 -10.935 -1.103 -0.819 0.00 0.00 -0.491 OA ATOM 21 C LIG 1 -10.509 -1.933 0.183 0.00 0.00 +0.128 A ATOM 22 C LIG 1 -11.219 -3.127 0.319 0.00 0.00 +0.091 A ATOM 23 C LIG 1 -10.863 -4.036 1.308 0.00 0.00 +0.120 A ATOM 24 C LIG 1 -9.813 -3.768 2.179 0.00 0.00 +0.046 A ATOM 25 C LIG 1 -9.113 -2.567 2.057 0.00 0.00 +0.011 A ATOM 26 C LIG 1 -9.457 -1.635 1.060 0.00 0.00 +0.003 A BRANCH 18 27 ATOM 27 C LIG 1 -8.852 2.023 -0.112 0.00 0.00 -0.040 A ATOM 28 C LIG 1 -8.050 2.277 -1.235 0.00 0.00 +0.004 A ATOM 29 C LIG 1 -7.434 3.519 -1.405 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -7.608 4.524 -0.456 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -8.396 4.286 0.668 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -9.011 3.045 0.840 0.00 0.00 +0.004 A ENDBRANCH 18 27 BRANCH 23 33 ATOM 33 O LIG 1 -11.575 -5.196 1.395 0.00 0.00 -0.507 OA ATOM 34 H LIG 1 -11.133 -5.784 2.028 0.00 0.00 +0.292 HD ENDBRANCH 23 33 ENDBRANCH 14 17 ENDBRANCH 6 11 BRANCH 1 35 ATOM 35 C LIG 1 2.119 0.494 -0.713 0.00 0.00 +0.090 C BRANCH 35 39 ATOM 36 C LIG 1 5.331 -0.754 0.651 0.00 0.00 +0.024 C ATOM 37 C LIG 1 4.934 -0.886 -0.828 0.00 0.00 +0.023 C ATOM 38 C LIG 1 4.489 0.433 -1.461 0.00 0.00 +0.085 C ATOM 39 N LIG 1 3.448 1.137 -0.706 0.00 0.00 -0.302 NA ATOM 40 C LIG 1 3.912 1.406 0.664 0.00 0.00 +0.085 C ATOM 41 C LIG 1 4.372 0.164 1.431 0.00 0.00 +0.023 C BRANCH 36 46 ATOM 42 C LIG 1 9.600 0.063 1.207 0.00 0.00 +0.030 A ATOM 43 C LIG 1 9.046 -1.198 1.447 0.00 0.00 +0.061 A ATOM 44 C LIG 1 7.681 -1.433 1.272 0.00 0.00 +0.129 A ATOM 45 F LIG 1 7.218 -2.667 1.523 0.00 0.00 -0.205 F ATOM 46 C LIG 1 6.806 -0.431 0.836 0.00 0.00 -0.009 A ATOM 47 C LIG 1 7.365 0.821 0.561 0.00 0.00 +0.008 A ATOM 48 C LIG 1 8.739 1.058 0.736 0.00 0.00 +0.023 A BRANCH 42 49 ATOM 49 N LIG 1 10.984 0.206 1.337 0.00 0.00 -0.333 N ATOM 50 H LIG 1 11.314 -0.342 2.136 0.00 0.00 +0.147 HD BRANCH 49 57 ATOM 51 O LIG 1 15.290 0.530 -0.446 0.00 0.00 -0.275 OA ATOM 52 C LIG 1 14.222 0.924 0.016 0.00 0.00 +0.219 C ATOM 53 N LIG 1 14.118 1.285 1.334 0.00 0.00 -0.255 N ATOM 54 H LIG 1 14.961 1.171 1.880 0.00 0.00 +0.158 HD ATOM 55 C LIG 1 12.962 1.456 2.055 0.00 0.00 +0.239 C ATOM 56 O LIG 1 12.992 1.450 3.286 0.00 0.00 -0.273 OA ATOM 57 C LIG 1 11.641 1.522 1.265 0.00 0.00 +0.158 C ATOM 58 C LIG 1 11.935 1.915 -0.184 0.00 0.00 +0.041 C ATOM 59 C LIG 1 12.958 0.975 -0.804 0.00 0.00 +0.098 C ENDBRANCH 49 57 ENDBRANCH 42 49 ENDBRANCH 36 46 ENDBRANCH 35 39 ENDBRANCH 1 35 TORSDOF 9