REMARK Name = BDB064853 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.102 0.913 0.051 0.00 0.00 +0.003 C ATOM 2 C LIG 1 1.070 1.881 -0.657 0.00 0.00 +0.007 C ATOM 3 C LIG 1 1.388 1.478 -2.103 0.00 0.00 +0.027 C ATOM 4 C LIG 1 1.880 0.021 -2.228 0.00 0.00 +0.107 C ATOM 5 C LIG 1 0.863 -0.920 -1.551 0.00 0.00 +0.027 C ATOM 6 C LIG 1 0.605 -0.532 -0.098 0.00 0.00 +0.007 C ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 3.251 -0.214 -1.762 0.00 0.00 -0.267 N ATOM 8 N LIG 1 3.706 -1.496 -1.708 0.00 0.00 -0.171 NA ATOM 9 C LIG 1 4.944 -1.408 -1.203 0.00 0.00 +0.093 A ATOM 10 C LIG 1 5.284 -0.034 -1.030 0.00 0.00 +0.022 A ATOM 11 C LIG 1 6.480 0.480 -0.554 0.00 0.00 +0.035 A ATOM 12 C LIG 1 7.407 -0.538 -0.200 0.00 0.00 +0.040 A ATOM 13 C LIG 1 7.101 -1.973 -0.301 0.00 0.00 +0.007 A ATOM 14 C LIG 1 5.852 -2.419 -0.853 0.00 0.00 +0.038 A ATOM 15 C LIG 1 4.199 0.707 -1.405 0.00 0.00 +0.117 A BRANCH 12 16 ATOM 16 N LIG 1 8.677 -0.131 0.270 0.00 0.00 -0.280 N ATOM 17 H LIG 1 9.280 -0.811 0.709 0.00 0.00 +0.155 HD ATOM 18 C LIG 1 9.309 1.087 0.086 0.00 0.00 +0.267 C ATOM 19 O LIG 1 8.866 2.095 -0.454 0.00 0.00 -0.268 OA BRANCH 18 20 ATOM 20 C LIG 1 10.720 1.073 0.603 0.00 0.00 +0.126 A ATOM 21 N LIG 1 11.030 0.050 1.454 0.00 0.00 -0.238 NA ATOM 22 C LIG 1 12.307 -0.002 1.936 0.00 0.00 +0.144 A ATOM 23 C LIG 1 13.291 0.888 1.491 0.00 0.00 +0.032 A ATOM 24 C LIG 1 12.952 1.894 0.582 0.00 0.00 +0.004 A ATOM 25 C LIG 1 11.637 2.007 0.144 0.00 0.00 +0.033 A BRANCH 22 26 ATOM 26 C LIG 1 12.671 -1.073 2.961 0.00 0.00 +0.434 C ATOM 27 F LIG 1 11.636 -1.397 3.791 0.00 0.00 -0.164 F ATOM 28 F LIG 1 13.692 -0.695 3.786 0.00 0.00 -0.164 F ATOM 29 F LIG 1 13.076 -2.242 2.388 0.00 0.00 -0.164 F ENDBRANCH 22 26 ENDBRANCH 18 20 ENDBRANCH 12 16 BRANCH 13 30 ATOM 30 C LIG 1 8.081 -3.084 0.147 0.00 0.00 +0.087 C ATOM 31 C LIG 1 8.328 -3.065 1.666 0.00 0.00 +0.046 C ATOM 32 C LIG 1 9.390 -3.084 -0.657 0.00 0.00 +0.046 C BRANCH 30 33 ATOM 33 O LIG 1 7.526 -4.391 -0.125 0.00 0.00 -0.384 OA ATOM 34 H LIG 1 6.825 -4.556 0.530 0.00 0.00 +0.211 HD ENDBRANCH 30 33 ENDBRANCH 13 30 ENDBRANCH 4 7 BRANCH 1 35 ATOM 35 C LIG 1 -1.348 1.122 -0.460 0.00 0.00 +0.087 C BRANCH 35 37 ATOM 36 C LIG 1 -2.536 0.350 1.536 0.00 0.00 +0.104 C ATOM 37 N LIG 1 -2.332 0.182 0.096 0.00 0.00 -0.305 NA BRANCH 37 38 ATOM 38 C LIG 1 -3.600 0.181 -0.651 0.00 0.00 +0.085 C BRANCH 38 39 ATOM 39 C LIG 1 -4.421 1.474 -0.596 0.00 0.00 +0.034 C BRANCH 39 40 ATOM 40 C LIG 1 -5.696 1.342 -1.439 0.00 0.00 +0.106 C BRANCH 40 41 ATOM 41 N LIG 1 -6.627 2.467 -1.222 0.00 0.00 -0.332 N ATOM 42 C LIG 1 -6.210 3.768 -1.734 0.00 0.00 +0.129 C BRANCH 41 43 ATOM 43 C LIG 1 -7.372 2.414 -0.048 0.00 0.00 +0.042 A ATOM 44 C LIG 1 -8.371 1.467 0.169 0.00 0.00 +0.070 A ATOM 45 C LIG 1 -8.941 0.420 -0.703 0.00 0.00 +0.256 C ATOM 46 N LIG 1 -9.946 -0.189 0.006 0.00 0.00 -0.222 N ATOM 47 C LIG 1 -10.070 0.342 1.255 0.00 0.00 +0.255 C ATOM 48 O LIG 1 -10.857 0.042 2.133 0.00 0.00 -0.270 OA ATOM 49 O LIG 1 -8.568 0.127 -1.825 0.00 0.00 -0.269 OA ATOM 50 C LIG 1 -9.081 1.410 1.361 0.00 0.00 +0.051 A ATOM 51 C LIG 1 -8.854 2.276 2.412 0.00 0.00 +0.014 A ATOM 52 C LIG 1 -7.873 3.244 2.226 0.00 0.00 +0.003 A ATOM 53 C LIG 1 -7.153 3.313 1.016 0.00 0.00 +0.024 A BRANCH 46 54 ATOM 54 C LIG 1 -10.759 -1.270 -0.535 0.00 0.00 +0.171 C ATOM 55 C LIG 1 -12.236 -0.888 -0.461 0.00 0.00 +0.240 C ATOM 56 O LIG 1 -12.680 0.141 -0.974 0.00 0.00 -0.273 OA ATOM 57 N LIG 1 -13.055 -1.721 0.264 0.00 0.00 -0.255 N ATOM 58 H LIG 1 -14.020 -1.424 0.325 0.00 0.00 +0.158 HD ATOM 59 C LIG 1 -12.670 -2.604 1.240 0.00 0.00 +0.219 C ATOM 60 O LIG 1 -13.489 -3.065 2.033 0.00 0.00 -0.275 OA ATOM 61 C LIG 1 -11.200 -2.942 1.329 0.00 0.00 +0.098 C ATOM 62 C LIG 1 -10.461 -2.652 0.035 0.00 0.00 +0.041 C ENDBRANCH 46 54 ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 1 35 TORSDOF 14