REMARK Name = BDB028995 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.448 0.868 1.792 0.00 0.00 -0.322 N ATOM 2 C LIG 1 2.697 -0.458 2.019 0.00 0.00 +0.149 A ATOM 3 C LIG 1 3.744 -0.838 1.209 0.00 0.00 +0.091 A ATOM 4 C LIG 1 4.202 -2.206 1.275 0.00 0.00 +0.263 A ATOM 5 N LIG 1 3.479 -2.977 2.194 0.00 0.00 -0.302 N ATOM 6 C LIG 1 2.436 -2.448 2.943 0.00 0.00 +0.204 A ATOM 7 C LIG 1 3.851 -4.368 2.336 0.00 0.00 +0.153 C ATOM 8 O LIG 1 5.123 -2.636 0.590 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 4.150 0.295 0.463 0.00 0.00 +0.017 A ATOM 10 N LIG 1 2.003 -1.222 2.895 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 3.322 1.338 0.842 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 5.191 0.440 -0.535 0.00 0.00 +0.020 A ATOM 13 C LIG 1 6.298 1.266 -0.310 0.00 0.00 +0.135 A ATOM 14 F LIG 1 6.425 1.934 0.848 0.00 0.00 -0.205 F ATOM 15 C LIG 1 7.295 1.417 -1.272 0.00 0.00 +0.085 A ATOM 16 C LIG 1 7.190 0.733 -2.482 0.00 0.00 +0.132 A ATOM 17 C LIG 1 6.091 -0.100 -2.724 0.00 0.00 +0.079 A ATOM 18 C LIG 1 5.092 -0.249 -1.747 0.00 0.00 +0.028 A BRANCH 17 19 ATOM 19 C LIG 1 5.966 -0.856 -3.990 0.00 0.00 +0.245 C ATOM 20 O LIG 1 6.855 -1.566 -4.431 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 4.768 -0.720 -4.640 0.00 0.00 -0.325 N ATOM 22 H LIG 1 4.143 0.042 -4.425 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 4.731 -1.116 -5.573 0.00 0.00 +0.145 HD ENDBRANCH 17 19 BRANCH 16 24 ATOM 24 O LIG 1 8.142 0.920 -3.443 0.00 0.00 -0.506 OA ATOM 25 H LIG 1 8.941 1.307 -3.047 0.00 0.00 +0.292 HD ENDBRANCH 16 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 1.438 1.655 2.474 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 -0.541 0.267 2.243 0.00 0.00 -0.283 N ATOM 28 H LIG 1 0.050 -0.404 2.741 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 0.064 1.454 1.868 0.00 0.00 +0.237 C ATOM 30 O LIG 1 -0.425 2.313 1.137 0.00 0.00 -0.274 OA BRANCH 27 36 ATOM 31 C LIG 1 -4.032 0.077 0.876 0.00 0.00 +0.123 A ATOM 32 N LIG 1 -4.410 -1.147 1.295 0.00 0.00 -0.239 NA ATOM 33 C LIG 1 -3.521 -1.884 1.998 0.00 0.00 +0.134 A ATOM 34 C LIG 1 -2.246 -1.460 2.325 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 -1.222 -2.502 3.238 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 -1.844 -0.191 1.908 0.00 0.00 +0.057 A ATOM 37 C LIG 1 -2.762 0.577 1.186 0.00 0.00 +0.068 A BRANCH 31 40 ATOM 38 C LIG 1 -6.972 0.823 1.548 0.00 0.00 +0.029 C ATOM 39 C LIG 1 -6.355 0.453 0.194 0.00 0.00 +0.086 C ATOM 40 N LIG 1 -4.931 0.883 0.161 0.00 0.00 -0.310 N ATOM 41 C LIG 1 -4.437 1.295 -1.175 0.00 0.00 +0.122 C ATOM 42 C LIG 1 -5.220 0.603 -2.313 0.00 0.00 +0.103 C ATOM 43 N LIG 1 -6.682 0.827 -2.297 0.00 0.00 -0.302 NA ATOM 44 C LIG 1 -7.085 1.855 -3.249 0.00 0.00 +0.105 C ATOM 45 C LIG 1 -7.152 1.167 -0.937 0.00 0.00 +0.106 C ENDBRANCH 31 40 ENDBRANCH 27 36 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 7