REMARK Name = BDB004352 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.008 1.063 -0.164 0.00 0.00 +0.031 C ATOM 2 C LIG 1 0.247 0.346 0.297 0.00 0.00 +0.042 C ATOM 3 C LIG 1 0.656 1.156 1.534 0.00 0.00 +0.073 C ATOM 4 C LIG 1 1.490 2.406 1.202 0.00 0.00 +0.054 C ATOM 5 C LIG 1 2.913 2.058 0.770 0.00 0.00 +0.108 C ATOM 6 N LIG 1 3.548 1.201 1.786 0.00 0.00 -0.327 N ATOM 7 C LIG 1 2.812 -0.041 2.069 0.00 0.00 +0.108 C ATOM 8 C LIG 1 1.411 0.310 2.566 0.00 0.00 +0.054 C ATOM 9 O LIG 1 -0.590 1.602 2.117 0.00 0.00 -0.373 OA ATOM 10 C LIG 1 -1.641 1.502 1.142 0.00 0.00 +0.165 C ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 4.940 1.078 1.580 0.00 0.00 +0.065 A ATOM 12 C LIG 1 5.597 -0.079 1.128 0.00 0.00 +0.145 A ATOM 13 F LIG 1 4.907 -1.191 0.829 0.00 0.00 -0.204 F ATOM 14 C LIG 1 6.981 -0.119 0.942 0.00 0.00 +0.044 A ATOM 15 C LIG 1 7.775 1.004 1.213 0.00 0.00 -0.036 A ATOM 16 C LIG 1 7.138 2.165 1.668 0.00 0.00 +0.006 A ATOM 17 C LIG 1 5.749 2.196 1.848 0.00 0.00 +0.026 A BRANCH 15 18 ATOM 18 C LIG 1 9.285 1.005 0.987 0.00 0.00 +0.063 C ATOM 19 C LIG 1 9.678 1.413 -0.459 0.00 0.00 +0.068 C ATOM 20 C LIG 1 11.190 1.222 -0.628 0.00 0.00 +0.238 C ATOM 21 O LIG 1 11.652 -0.104 -0.363 0.00 0.00 -0.491 OA ATOM 22 C LIG 1 11.179 -0.670 0.790 0.00 0.00 +0.128 A ATOM 23 C LIG 1 11.891 -1.786 1.237 0.00 0.00 +0.091 A ATOM 24 C LIG 1 11.504 -2.425 2.409 0.00 0.00 +0.120 A ATOM 25 C LIG 1 10.420 -1.961 3.140 0.00 0.00 +0.046 A ATOM 26 C LIG 1 9.701 -0.855 2.684 0.00 0.00 +0.011 A ATOM 27 C LIG 1 10.049 -0.213 1.480 0.00 0.00 +0.003 A BRANCH 19 28 ATOM 28 C LIG 1 8.865 0.795 -1.596 0.00 0.00 -0.040 A ATOM 29 C LIG 1 9.004 -0.540 -1.999 0.00 0.00 +0.004 A ATOM 30 C LIG 1 8.222 -1.064 -3.033 0.00 0.00 +0.000 A ATOM 31 C LIG 1 7.286 -0.261 -3.679 0.00 0.00 +0.000 A ATOM 32 C LIG 1 7.131 1.066 -3.293 0.00 0.00 +0.000 A ATOM 33 C LIG 1 7.912 1.589 -2.261 0.00 0.00 +0.004 A ENDBRANCH 19 28 BRANCH 24 34 ATOM 34 O LIG 1 12.176 -3.512 2.884 0.00 0.00 -0.507 OA ATOM 35 H LIG 1 12.883 -3.736 2.257 0.00 0.00 +0.292 HD ENDBRANCH 24 34 ENDBRANCH 15 18 ENDBRANCH 6 11 BRANCH 1 36 ATOM 36 C LIG 1 -1.903 0.314 -1.165 0.00 0.00 +0.090 C BRANCH 36 47 ATOM 37 N LIG 1 -10.806 -0.171 -0.619 0.00 0.00 -0.282 N ATOM 38 C LIG 1 -10.546 -1.055 -1.655 0.00 0.00 +0.248 C ATOM 39 O LIG 1 -11.344 -1.585 -2.403 0.00 0.00 -0.270 OA ATOM 40 C LIG 1 -9.091 -1.226 -1.708 0.00 0.00 +0.045 A ATOM 41 C LIG 1 -8.529 -0.494 -0.666 0.00 0.00 -0.016 A ATOM 42 C LIG 1 -7.154 -0.472 -0.485 0.00 0.00 +0.032 A ATOM 43 C LIG 1 -6.325 -1.196 -1.364 0.00 0.00 +0.073 A ATOM 44 N LIG 1 -4.930 -1.194 -1.213 0.00 0.00 -0.318 N ATOM 45 C LIG 1 -4.215 -2.136 -2.098 0.00 0.00 +0.125 C ATOM 46 C LIG 1 -2.720 -1.714 -2.227 0.00 0.00 +0.110 C ATOM 47 N LIG 1 -2.069 -1.145 -1.006 0.00 0.00 -0.299 NA ATOM 48 C LIG 1 -2.871 -1.532 0.172 0.00 0.00 +0.103 C ATOM 49 C LIG 1 -4.877 -2.174 -3.474 0.00 0.00 +0.252 C ATOM 50 O LIG 1 -6.236 -2.612 -3.385 0.00 0.00 -0.488 OA ATOM 51 C LIG 1 -4.354 -1.071 0.142 0.00 0.00 +0.121 C ATOM 52 C LIG 1 -6.946 -1.899 -2.442 0.00 0.00 +0.142 A ATOM 53 C LIG 1 -8.332 -1.940 -2.607 0.00 0.00 +0.061 A ATOM 54 C LIG 1 -9.602 0.178 0.124 0.00 0.00 +0.144 C BRANCH 37 61 ATOM 55 O LIG 1 -15.086 1.282 2.510 0.00 0.00 -0.275 OA ATOM 56 C LIG 1 -14.256 0.921 1.680 0.00 0.00 +0.219 C ATOM 57 N LIG 1 -13.661 -0.312 1.766 0.00 0.00 -0.255 N ATOM 58 H LIG 1 -13.890 -0.838 2.599 0.00 0.00 +0.158 HD ATOM 59 C LIG 1 -12.506 -0.705 1.126 0.00 0.00 +0.240 C ATOM 60 O LIG 1 -11.828 -1.624 1.578 0.00 0.00 -0.273 OA ATOM 61 C LIG 1 -12.158 0.094 -0.140 0.00 0.00 +0.163 C ATOM 62 C LIG 1 -12.400 1.577 0.128 0.00 0.00 +0.041 C ATOM 63 C LIG 1 -13.859 1.787 0.505 0.00 0.00 +0.098 C ENDBRANCH 37 61 ENDBRANCH 36 47 ENDBRANCH 1 36 TORSDOF 7