REMARK Name = BDB004347 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.848 -0.933 2.318 0.00 0.00 +0.031 C ATOM 2 C LIG 1 -0.266 -1.717 1.642 0.00 0.00 +0.042 C ATOM 3 C LIG 1 -1.415 -0.706 1.460 0.00 0.00 +0.073 C ATOM 4 C LIG 1 -1.546 -0.248 -0.006 0.00 0.00 +0.054 C ATOM 5 C LIG 1 -2.961 0.254 -0.303 0.00 0.00 +0.108 C ATOM 6 N LIG 1 -3.962 -0.817 -0.089 0.00 0.00 -0.327 N ATOM 7 C LIG 1 -3.568 -1.865 0.870 0.00 0.00 +0.108 C ATOM 8 C LIG 1 -2.753 -1.251 2.002 0.00 0.00 +0.054 C ATOM 9 O LIG 1 -1.057 0.453 2.253 0.00 0.00 -0.373 OA ATOM 10 C LIG 1 0.061 0.119 3.078 0.00 0.00 +0.165 C ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -5.288 -0.333 -0.069 0.00 0.00 +0.065 A ATOM 12 C LIG 1 -6.195 -0.490 0.995 0.00 0.00 +0.145 A ATOM 13 F LIG 1 -5.830 -1.085 2.143 0.00 0.00 -0.204 F ATOM 14 C LIG 1 -7.504 -0.003 0.937 0.00 0.00 +0.044 A ATOM 15 C LIG 1 -7.973 0.685 -0.192 0.00 0.00 -0.036 A ATOM 16 C LIG 1 -7.084 0.867 -1.258 0.00 0.00 +0.006 A ATOM 17 C LIG 1 -5.774 0.363 -1.192 0.00 0.00 +0.026 A BRANCH 15 18 ATOM 18 C LIG 1 -9.415 1.187 -0.215 0.00 0.00 +0.063 C ATOM 19 C LIG 1 -10.408 0.289 -0.999 0.00 0.00 +0.068 C ATOM 20 C LIG 1 -10.374 0.661 -2.486 0.00 0.00 +0.238 C ATOM 21 O LIG 1 -10.769 2.020 -2.715 0.00 0.00 -0.491 OA ATOM 22 C LIG 1 -10.189 2.943 -1.889 0.00 0.00 +0.128 A ATOM 23 C LIG 1 -10.325 4.276 -2.290 0.00 0.00 +0.091 A ATOM 24 C LIG 1 -9.782 5.290 -1.506 0.00 0.00 +0.120 A ATOM 25 C LIG 1 -9.117 4.995 -0.322 0.00 0.00 +0.046 A ATOM 26 C LIG 1 -8.999 3.667 0.091 0.00 0.00 +0.011 A ATOM 27 C LIG 1 -9.532 2.624 -0.693 0.00 0.00 +0.003 A BRANCH 19 28 ATOM 28 C LIG 1 -10.276 -1.197 -0.698 0.00 0.00 -0.040 A ATOM 29 C LIG 1 -10.904 -1.724 0.444 0.00 0.00 +0.004 A ATOM 30 C LIG 1 -10.777 -3.075 0.771 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -10.020 -3.920 -0.037 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -9.388 -3.413 -1.170 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -9.512 -2.062 -1.499 0.00 0.00 +0.004 A ENDBRANCH 19 28 BRANCH 24 34 ATOM 34 O LIG 1 -9.882 6.601 -1.868 0.00 0.00 -0.507 OA ATOM 35 H LIG 1 -10.374 6.657 -2.704 0.00 0.00 +0.292 HD ENDBRANCH 24 34 ENDBRANCH 15 18 ENDBRANCH 6 11 BRANCH 1 36 ATOM 36 C LIG 1 1.837 -0.281 1.330 0.00 0.00 +0.090 C BRANCH 36 47 ATOM 37 N LIG 1 11.163 0.090 -0.855 0.00 0.00 -0.281 N ATOM 38 C LIG 1 11.016 -0.026 0.515 0.00 0.00 +0.248 C ATOM 39 O LIG 1 11.871 0.044 1.374 0.00 0.00 -0.270 OA ATOM 40 C LIG 1 9.584 -0.217 0.771 0.00 0.00 +0.045 A ATOM 41 C LIG 1 8.931 -0.433 1.967 0.00 0.00 +0.015 A ATOM 42 C LIG 1 7.540 -0.592 1.925 0.00 0.00 +0.027 A ATOM 43 C LIG 1 6.816 -0.540 0.709 0.00 0.00 +0.073 A ATOM 44 N LIG 1 5.428 -0.724 0.678 0.00 0.00 -0.318 N ATOM 45 C LIG 1 4.839 -0.808 -0.673 0.00 0.00 +0.125 C ATOM 46 C LIG 1 3.320 -0.489 -0.587 0.00 0.00 +0.110 C ATOM 47 N LIG 1 2.547 -1.233 0.452 0.00 0.00 -0.299 NA ATOM 48 C LIG 1 3.439 -2.151 1.193 0.00 0.00 +0.103 C ATOM 49 C LIG 1 5.547 0.178 -1.605 0.00 0.00 +0.252 C ATOM 50 O LIG 1 6.944 -0.129 -1.714 0.00 0.00 -0.488 OA ATOM 51 C LIG 1 4.766 -1.539 1.709 0.00 0.00 +0.121 C ATOM 52 C LIG 1 7.535 -0.256 -0.481 0.00 0.00 +0.147 A ATOM 53 C LIG 1 8.912 -0.126 -0.440 0.00 0.00 +0.025 A ATOM 54 C LIG 1 9.876 0.146 -1.540 0.00 0.00 +0.148 C BRANCH 37 61 ATOM 55 O LIG 1 16.028 1.484 0.212 0.00 0.00 -0.275 OA ATOM 56 C LIG 1 14.942 1.143 -0.254 0.00 0.00 +0.219 C ATOM 57 N LIG 1 14.079 2.076 -0.769 0.00 0.00 -0.255 N ATOM 58 H LIG 1 14.344 3.038 -0.617 0.00 0.00 +0.158 HD ATOM 59 C LIG 1 12.814 1.871 -1.252 0.00 0.00 +0.240 C ATOM 60 O LIG 1 12.053 2.823 -1.431 0.00 0.00 -0.273 OA ATOM 61 C LIG 1 12.402 0.425 -1.550 0.00 0.00 +0.163 C ATOM 62 C LIG 1 13.530 -0.593 -1.389 0.00 0.00 +0.041 C ATOM 63 C LIG 1 14.486 -0.291 -0.250 0.00 0.00 +0.098 C ENDBRANCH 37 61 ENDBRANCH 36 47 ENDBRANCH 1 36 TORSDOF 7