REMARK Name = BDB017751 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.987 0.590 1.503 0.00 0.00 -0.010 A ATOM 2 C LIG 1 1.165 -0.037 2.780 0.00 0.00 +0.004 A ATOM 3 C LIG 1 0.077 0.321 3.579 0.00 0.00 +0.050 A ATOM 4 C LIG 1 -0.067 -0.116 4.901 0.00 0.00 +0.064 A ATOM 5 C LIG 1 0.934 -0.941 5.410 0.00 0.00 +0.125 A ATOM 6 C LIG 1 2.034 -1.316 4.651 0.00 0.00 +0.039 A ATOM 7 F LIG 1 0.833 -1.382 6.671 0.00 0.00 -0.205 F ATOM 8 N LIG 1 -0.724 1.141 2.822 0.00 0.00 -0.351 N ATOM 9 H LIG 1 -1.575 1.585 3.141 0.00 0.00 +0.166 HD ATOM 10 C LIG 1 2.164 -0.869 3.331 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -0.237 1.236 1.545 0.00 0.00 +0.087 A ENDROOT BRANCH 11 12 ATOM 12 C LIG 1 -0.957 1.950 0.545 0.00 0.00 +0.159 A ATOM 13 N LIG 1 -1.561 1.392 -0.562 0.00 0.00 -0.321 N ATOM 14 C LIG 1 -2.116 2.421 -1.296 0.00 0.00 +0.069 A ATOM 15 C LIG 1 -1.856 3.560 -0.535 0.00 0.00 +0.092 A ATOM 16 C LIG 1 -2.300 4.812 -0.980 0.00 0.00 +0.068 A ATOM 17 C LIG 1 -2.992 4.868 -2.188 0.00 0.00 +0.126 A ATOM 18 C LIG 1 -3.249 3.727 -2.943 0.00 0.00 +0.040 A ATOM 19 F LIG 1 -3.425 6.055 -2.637 0.00 0.00 -0.205 F ATOM 20 C LIG 1 -2.817 2.470 -2.509 0.00 0.00 +0.031 A ATOM 21 N LIG 1 -1.157 3.247 0.603 0.00 0.00 -0.226 NA BRANCH 13 22 ATOM 22 C LIG 1 -1.545 -0.014 -0.932 0.00 0.00 +0.146 C BRANCH 22 23 ATOM 23 C LIG 1 -2.236 -0.970 0.064 0.00 0.00 +0.096 C ATOM 24 N LIG 1 -3.548 -1.471 -0.376 0.00 0.00 -0.295 N ATOM 25 C LIG 1 -4.626 -0.622 -0.528 0.00 0.00 +0.236 C ATOM 26 O LIG 1 -4.528 0.588 -0.302 0.00 0.00 -0.274 OA ATOM 27 C LIG 1 -3.667 -2.907 -0.147 0.00 0.00 +0.108 C ATOM 28 C LIG 1 -2.449 -3.269 0.689 0.00 0.00 +0.021 C ATOM 29 C LIG 1 -1.414 -2.256 0.233 0.00 0.00 +0.026 C BRANCH 25 30 ATOM 30 C LIG 1 -5.956 -1.203 -1.070 0.00 0.00 +0.162 C BRANCH 30 31 ATOM 31 N LIG 1 -7.001 -0.524 -0.301 0.00 0.00 -0.302 N ATOM 32 H LIG 1 -7.000 0.487 -0.384 0.00 0.00 +0.150 HD ATOM 33 C LIG 1 -7.387 -1.029 0.926 0.00 0.00 +0.230 C ATOM 34 O LIG 1 -7.030 -2.134 1.332 0.00 0.00 -0.274 OA BRANCH 33 35 ATOM 35 C LIG 1 -8.288 -0.077 1.743 0.00 0.00 +0.137 C ATOM 36 C LIG 1 -7.413 0.967 2.433 0.00 0.00 +0.034 C BRANCH 35 37 ATOM 37 N LIG 1 -9.045 -0.819 2.775 0.00 0.00 -0.309 NA ATOM 38 H LIG 1 -8.395 -1.475 3.217 0.00 0.00 +0.122 HD ATOM 39 C LIG 1 -10.139 -1.589 2.194 0.00 0.00 +0.101 C ENDBRANCH 35 37 ENDBRANCH 33 35 ENDBRANCH 30 31 BRANCH 30 40 ATOM 40 C LIG 1 -6.097 -0.900 -2.580 0.00 0.00 +0.012 C ATOM 41 C LIG 1 -5.001 -1.579 -3.407 0.00 0.00 +0.009 C ATOM 42 C LIG 1 -7.466 -1.344 -3.109 0.00 0.00 +0.009 C ENDBRANCH 30 40 ENDBRANCH 25 30 ENDBRANCH 22 23 ENDBRANCH 13 22 ENDBRANCH 11 12 BRANCH 1 43 ATOM 43 C LIG 1 1.956 0.545 0.358 0.00 0.00 +0.060 C BRANCH 43 46 ATOM 44 C LIG 1 4.991 0.051 -0.525 0.00 0.00 +0.236 C ATOM 45 N LIG 1 4.202 1.182 -0.480 0.00 0.00 -0.297 N ATOM 46 C LIG 1 3.231 1.375 0.607 0.00 0.00 +0.080 C ATOM 47 C LIG 1 2.988 2.892 0.620 0.00 0.00 +0.024 C ATOM 48 C LIG 1 3.272 3.315 -0.814 0.00 0.00 +0.021 C ATOM 49 C LIG 1 4.445 2.428 -1.192 0.00 0.00 +0.108 C ATOM 50 O LIG 1 4.861 -0.857 0.305 0.00 0.00 -0.274 OA BRANCH 44 51 ATOM 51 C LIG 1 6.023 -0.085 -1.670 0.00 0.00 +0.162 C BRANCH 51 53 ATOM 52 C LIG 1 8.196 0.101 -0.516 0.00 0.00 +0.230 C ATOM 53 N LIG 1 7.210 -0.697 -1.067 0.00 0.00 -0.302 N ATOM 54 H LIG 1 7.042 -1.578 -0.595 0.00 0.00 +0.150 HD ATOM 55 O LIG 1 8.228 1.322 -0.661 0.00 0.00 -0.274 OA BRANCH 52 56 ATOM 56 C LIG 1 9.227 -0.668 0.343 0.00 0.00 +0.137 C ATOM 57 C LIG 1 8.814 -0.511 1.806 0.00 0.00 +0.034 C BRANCH 56 59 ATOM 58 C LIG 1 11.628 -0.725 0.832 0.00 0.00 +0.101 C ATOM 59 N LIG 1 10.569 -0.150 0.023 0.00 0.00 -0.309 NA ATOM 60 H LIG 1 10.555 0.868 0.123 0.00 0.00 +0.122 HD ENDBRANCH 56 59 ENDBRANCH 52 56 ENDBRANCH 51 53 BRANCH 51 61 ATOM 61 C LIG 1 5.510 -0.941 -2.853 0.00 0.00 +0.012 C ATOM 62 C LIG 1 4.440 -0.212 -3.669 0.00 0.00 +0.009 C ATOM 63 C LIG 1 4.991 -2.325 -2.449 0.00 0.00 +0.009 C ENDBRANCH 51 61 ENDBRANCH 44 51 ENDBRANCH 43 46 ENDBRANCH 1 43 TORSDOF 15