REMARK Name = BDB017760 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.608 0.888 -1.359 0.00 0.00 -0.010 A ATOM 2 C LIG 1 0.488 2.311 -1.482 0.00 0.00 +0.004 A ATOM 3 C LIG 1 -0.704 2.575 -2.158 0.00 0.00 +0.050 A ATOM 4 C LIG 1 -1.137 3.874 -2.453 0.00 0.00 +0.064 A ATOM 5 C LIG 1 -0.326 4.926 -2.030 0.00 0.00 +0.125 A ATOM 6 C LIG 1 0.867 4.708 -1.355 0.00 0.00 +0.039 A ATOM 7 F LIG 1 -0.709 6.185 -2.285 0.00 0.00 -0.205 F ATOM 8 N LIG 1 -1.277 1.360 -2.446 0.00 0.00 -0.351 N ATOM 9 H LIG 1 -2.127 1.253 -2.980 0.00 0.00 +0.166 HD ATOM 10 C LIG 1 1.290 3.402 -1.080 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -0.548 0.336 -1.895 0.00 0.00 +0.087 A ENDROOT BRANCH 11 12 ATOM 12 C LIG 1 -0.941 -1.038 -1.965 0.00 0.00 +0.159 A ATOM 13 N LIG 1 -2.070 -1.611 -1.420 0.00 0.00 -0.321 N ATOM 14 C LIG 1 -1.949 -2.983 -1.539 0.00 0.00 +0.069 A ATOM 15 C LIG 1 -0.770 -3.156 -2.261 0.00 0.00 +0.092 A ATOM 16 C LIG 1 -0.338 -4.444 -2.602 0.00 0.00 +0.068 A ATOM 17 C LIG 1 -1.121 -5.522 -2.198 0.00 0.00 +0.126 A ATOM 18 C LIG 1 -2.291 -5.346 -1.463 0.00 0.00 +0.040 A ATOM 19 F LIG 1 -0.742 -6.765 -2.525 0.00 0.00 -0.205 F ATOM 20 C LIG 1 -2.730 -4.066 -1.108 0.00 0.00 +0.031 A ATOM 21 N LIG 1 -0.182 -1.950 -2.529 0.00 0.00 -0.226 NA BRANCH 13 22 ATOM 22 C LIG 1 -3.208 -0.923 -0.833 0.00 0.00 +0.146 C BRANCH 22 23 ATOM 23 C LIG 1 -4.541 -1.178 -1.575 0.00 0.00 +0.099 C ATOM 24 N LIG 1 -5.617 -0.247 -1.195 0.00 0.00 -0.292 N ATOM 25 C LIG 1 -6.343 -0.186 -0.023 0.00 0.00 +0.237 C ATOM 26 O LIG 1 -7.202 0.690 0.143 0.00 0.00 -0.274 OA ATOM 27 C LIG 1 -6.040 0.550 -2.338 0.00 0.00 +0.145 C ATOM 28 C LIG 1 -5.707 -0.328 -3.528 0.00 0.00 +0.185 C ATOM 29 F LIG 1 -5.510 0.410 -4.643 0.00 0.00 -0.244 F ATOM 30 C LIG 1 -4.405 -0.984 -3.099 0.00 0.00 +0.063 C BRANCH 25 31 ATOM 31 C LIG 1 -6.129 -1.277 1.059 0.00 0.00 +0.162 C BRANCH 31 32 ATOM 32 N LIG 1 -6.410 -0.611 2.322 0.00 0.00 -0.302 N ATOM 33 H LIG 1 -7.327 -0.179 2.362 0.00 0.00 +0.150 HD ATOM 34 C LIG 1 -5.396 0.086 2.953 0.00 0.00 +0.230 C ATOM 35 O LIG 1 -4.211 -0.117 2.704 0.00 0.00 -0.274 OA BRANCH 34 36 ATOM 36 C LIG 1 -5.872 1.194 3.918 0.00 0.00 +0.137 C ATOM 37 C LIG 1 -6.895 0.674 4.927 0.00 0.00 +0.034 C BRANCH 36 38 ATOM 38 N LIG 1 -6.469 2.310 3.149 0.00 0.00 -0.309 NA ATOM 39 H LIG 1 -7.074 1.946 2.409 0.00 0.00 +0.122 HD ATOM 40 C LIG 1 -5.441 3.139 2.526 0.00 0.00 +0.101 C ENDBRANCH 36 38 ENDBRANCH 34 36 ENDBRANCH 31 32 BRANCH 31 41 ATOM 41 C LIG 1 -7.042 -2.455 0.816 0.00 0.00 +0.018 C ATOM 42 C LIG 1 -8.465 -2.552 1.319 0.00 0.00 +0.006 C ATOM 43 C LIG 1 -7.391 -3.416 1.929 0.00 0.00 +0.006 C ENDBRANCH 31 41 ENDBRANCH 25 31 ENDBRANCH 22 23 ENDBRANCH 13 22 ENDBRANCH 11 12 BRANCH 1 44 ATOM 44 C LIG 1 1.766 0.160 -0.729 0.00 0.00 +0.060 C BRANCH 44 47 ATOM 45 C LIG 1 4.868 0.550 0.067 0.00 0.00 +0.236 C ATOM 46 N LIG 1 4.229 -0.258 -0.851 0.00 0.00 -0.294 N ATOM 47 C LIG 1 3.047 0.214 -1.589 0.00 0.00 +0.083 C ATOM 48 C LIG 1 3.001 -0.685 -2.836 0.00 0.00 +0.061 C ATOM 49 C LIG 1 3.657 -1.973 -2.372 0.00 0.00 +0.185 C ATOM 50 F LIG 1 2.774 -2.705 -1.641 0.00 0.00 -0.244 F ATOM 51 C LIG 1 4.761 -1.483 -1.448 0.00 0.00 +0.145 C ATOM 52 O LIG 1 4.459 1.691 0.316 0.00 0.00 -0.274 OA BRANCH 45 53 ATOM 53 C LIG 1 6.115 -0.007 0.794 0.00 0.00 +0.162 C BRANCH 53 55 ATOM 54 C LIG 1 8.408 0.964 0.906 0.00 0.00 +0.230 C ATOM 55 N LIG 1 7.042 1.119 0.915 0.00 0.00 -0.302 N ATOM 56 H LIG 1 6.625 2.031 1.070 0.00 0.00 +0.150 HD ATOM 57 O LIG 1 8.953 -0.127 0.741 0.00 0.00 -0.274 OA BRANCH 54 58 ATOM 58 C LIG 1 9.199 2.284 1.060 0.00 0.00 +0.137 C ATOM 59 C LIG 1 9.471 2.833 -0.340 0.00 0.00 +0.034 C BRANCH 58 61 ATOM 60 C LIG 1 11.294 3.152 2.002 0.00 0.00 +0.101 C ATOM 61 N LIG 1 10.406 2.012 1.861 0.00 0.00 -0.309 NA ATOM 62 H LIG 1 10.900 1.221 1.444 0.00 0.00 +0.122 HD ENDBRANCH 58 61 ENDBRANCH 54 58 ENDBRANCH 53 55 BRANCH 53 63 ATOM 63 C LIG 1 5.804 -0.610 2.188 0.00 0.00 +0.012 C ATOM 64 C LIG 1 5.007 -1.913 2.101 0.00 0.00 +0.009 C ATOM 65 C LIG 1 5.086 0.361 3.130 0.00 0.00 +0.009 C ENDBRANCH 53 63 ENDBRANCH 45 53 ENDBRANCH 44 47 ENDBRANCH 1 44 TORSDOF 15