REMARK Name = BDB036170 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.766 0.376 -1.371 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -0.771 1.321 -0.949 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.283 0.243 0.052 0.00 0.00 +0.004 C ATOM 4 C LIG 1 0.034 0.804 1.444 0.00 0.00 +0.025 C ATOM 5 C LIG 1 1.028 -0.107 2.165 0.00 0.00 +0.085 C ATOM 6 N LIG 1 2.320 -0.230 1.461 0.00 0.00 -0.302 NA ATOM 7 C LIG 1 2.185 -0.150 0.000 0.00 0.00 +0.085 C ATOM 8 C LIG 1 0.832 -0.671 -0.483 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -1.706 -0.346 -0.131 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -4.034 -0.131 -2.194 0.00 0.00 +0.280 A ATOM 11 C LIG 1 -2.912 0.700 -2.127 0.00 0.00 +0.187 A ATOM 12 N LIG 1 -2.882 1.854 -2.836 0.00 0.00 -0.214 NA ATOM 13 C LIG 1 -3.977 2.127 -3.559 0.00 0.00 +0.247 A ATOM 14 N LIG 1 -5.076 1.353 -3.650 0.00 0.00 -0.134 NA ATOM 15 N LIG 1 -5.106 0.197 -2.955 0.00 0.00 -0.106 NA BRANCH 10 16 ATOM 16 O LIG 1 -4.041 -1.316 -1.472 0.00 0.00 -0.434 OA BRANCH 16 18 ATOM 17 C LIG 1 -6.242 -2.038 -0.783 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -5.135 -2.127 -1.634 0.00 0.00 +0.143 A ATOM 19 C LIG 1 -5.086 -3.117 -2.622 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -6.152 -4.006 -2.763 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -7.244 -3.915 -1.903 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -8.250 -4.792 -2.026 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -7.299 -2.948 -0.907 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -7.234 -0.025 0.324 0.00 0.00 -0.292 N ATOM 25 C LIG 1 -6.275 -1.064 0.325 0.00 0.00 +0.251 C ATOM 26 O LIG 1 -5.479 -1.262 1.244 0.00 0.00 -0.270 OA BRANCH 24 28 ATOM 27 C LIG 1 -7.804 1.697 -1.438 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -8.058 0.296 -0.877 0.00 0.00 +0.070 C ATOM 29 C LIG 1 -9.550 0.025 -0.689 0.00 0.00 +0.028 C ENDBRANCH 24 28 BRANCH 24 30 ATOM 30 C LIG 1 -7.453 0.624 1.643 0.00 0.00 +0.070 C ATOM 31 C LIG 1 -8.420 -0.201 2.503 0.00 0.00 +0.028 C ATOM 32 C LIG 1 -7.865 2.092 1.635 0.00 0.00 +0.028 C ENDBRANCH 24 30 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 33 ATOM 33 C LIG 1 3.332 0.681 2.019 0.00 0.00 +0.088 C BRANCH 33 34 ATOM 34 C LIG 1 4.808 0.500 1.580 0.00 0.00 +0.003 C ATOM 35 C LIG 1 5.153 1.112 0.221 0.00 0.00 +0.007 C ATOM 36 C LIG 1 6.671 1.156 -0.003 0.00 0.00 +0.026 C ATOM 37 C LIG 1 7.422 -0.099 0.511 0.00 0.00 +0.036 C ATOM 38 N LIG 1 8.138 0.203 1.734 0.00 0.00 -0.309 N ATOM 39 H LIG 1 7.708 0.374 2.635 0.00 0.00 +0.149 HD ATOM 40 C LIG 1 9.484 0.427 1.556 0.00 0.00 +0.224 C ATOM 41 O LIG 1 10.248 0.790 2.436 0.00 0.00 -0.275 OA ATOM 42 C LIG 1 9.837 0.220 0.101 0.00 0.00 +0.095 C ATOM 43 C LIG 1 8.576 -0.505 -0.431 0.00 0.00 +0.046 C ATOM 44 C LIG 1 6.460 -1.276 0.730 0.00 0.00 +0.026 C ATOM 45 C LIG 1 5.298 -0.955 1.678 0.00 0.00 +0.007 C BRANCH 42 46 ATOM 46 C LIG 1 10.016 1.605 -0.539 0.00 0.00 +0.174 C BRANCH 46 47 ATOM 47 O LIG 1 11.248 2.217 -0.167 0.00 0.00 -0.394 OA ATOM 48 H LIG 1 11.263 2.293 0.810 0.00 0.00 +0.209 HD ENDBRANCH 46 47 ENDBRANCH 42 46 BRANCH 42 49 ATOM 49 C LIG 1 11.117 -0.615 -0.028 0.00 0.00 +0.174 C BRANCH 49 50 ATOM 50 O LIG 1 10.959 -1.931 0.500 0.00 0.00 -0.394 OA ATOM 51 H LIG 1 11.056 -1.861 1.469 0.00 0.00 +0.209 HD ENDBRANCH 49 50 ENDBRANCH 42 49 ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 12