REMARK Name = BDB004160 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.664 -0.085 1.611 0.00 0.00 +0.104 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 4.146 -0.166 2.120 0.00 0.00 +0.215 C ATOM 3 N LIG 1 2.827 -0.289 2.449 0.00 0.00 -0.315 N ATOM 4 H LIG 1 2.692 -0.698 3.366 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 4.990 -0.436 2.974 0.00 0.00 -0.276 OA BRANCH 2 6 ATOM 6 C LIG 1 4.499 0.386 0.754 0.00 0.00 +0.130 C BRANCH 6 14 ATOM 7 C LIG 1 12.294 0.290 0.847 0.00 0.00 +0.052 C ATOM 8 C LIG 1 10.876 0.112 0.413 0.00 0.00 -0.008 A ATOM 9 C LIG 1 9.974 1.083 -0.003 0.00 0.00 -0.029 A ATOM 10 C LIG 1 10.297 2.547 -0.044 0.00 0.00 +0.045 C ATOM 11 C LIG 1 8.696 0.495 -0.386 0.00 0.00 +0.035 A ATOM 12 C LIG 1 7.571 1.195 -1.033 0.00 0.00 +0.076 C ATOM 13 N LIG 1 6.339 1.056 -0.677 0.00 0.00 -0.271 NA ATOM 14 C LIG 1 5.985 0.173 0.443 0.00 0.00 +0.183 C ATOM 15 C LIG 1 6.274 -1.250 0.071 0.00 0.00 +0.163 A ATOM 16 N LIG 1 7.571 -1.699 -0.107 0.00 0.00 -0.275 N ATOM 17 C LIG 1 7.428 -3.070 -0.272 0.00 0.00 +0.135 A ATOM 18 C LIG 1 8.517 -4.046 -0.518 0.00 0.00 +0.088 C ATOM 19 N LIG 1 6.147 -3.385 -0.262 0.00 0.00 -0.134 NA ATOM 20 N LIG 1 5.425 -2.247 -0.051 0.00 0.00 -0.132 NA ATOM 21 C LIG 1 8.688 -0.857 -0.079 0.00 0.00 +0.097 A ATOM 22 S LIG 1 10.186 -1.446 0.419 0.00 0.00 -0.075 S BRANCH 12 23 ATOM 23 C LIG 1 7.865 2.084 -2.200 0.00 0.00 +0.001 A ATOM 24 C LIG 1 8.902 1.793 -3.099 0.00 0.00 +0.011 A ATOM 25 C LIG 1 9.141 2.635 -4.189 0.00 0.00 +0.020 A ATOM 26 C LIG 1 8.338 3.758 -4.389 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 8.636 4.793 -5.731 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 7.292 4.044 -3.513 0.00 0.00 +0.020 A ATOM 29 C LIG 1 7.051 3.205 -2.422 0.00 0.00 +0.011 A ENDBRANCH 12 23 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 30 ATOM 30 C LIG 1 1.258 -1.331 0.825 0.00 0.00 +0.019 C BRANCH 30 31 ATOM 31 C LIG 1 1.005 -2.589 1.663 0.00 0.00 +0.005 C BRANCH 31 32 ATOM 32 C LIG 1 0.017 -2.444 2.826 0.00 0.00 +0.041 C BRANCH 32 33 ATOM 33 C LIG 1 -1.369 -1.927 2.442 0.00 0.00 +0.229 C BRANCH 33 34 ATOM 34 O LIG 1 -1.923 -2.749 1.417 0.00 0.00 -0.492 OA BRANCH 34 35 ATOM 35 C LIG 1 -3.162 -2.400 0.947 0.00 0.00 +0.122 A ATOM 36 C LIG 1 -3.999 -1.430 1.508 0.00 0.00 +0.063 A ATOM 37 C LIG 1 -5.255 -1.204 0.910 0.00 0.00 +0.044 A ATOM 38 C LIG 1 -5.679 -1.900 -0.217 0.00 0.00 +0.081 A ATOM 39 N LIG 1 -6.935 -1.558 -0.685 0.00 0.00 -0.225 NA ATOM 40 C LIG 1 -7.493 -0.643 0.077 0.00 0.00 +0.162 A ATOM 41 C LIG 1 -4.823 -2.871 -0.770 0.00 0.00 +0.032 A ATOM 42 S LIG 1 -6.489 -0.107 1.380 0.00 0.00 -0.052 S ATOM 43 C LIG 1 -3.577 -3.113 -0.177 0.00 0.00 +0.048 A BRANCH 40 44 ATOM 44 N LIG 1 -8.740 -0.146 -0.149 0.00 0.00 -0.309 N ATOM 45 C LIG 1 -9.523 0.555 0.862 0.00 0.00 +0.123 C ATOM 46 C LIG 1 -10.875 0.832 0.160 0.00 0.00 +0.064 C ATOM 47 C LIG 1 -11.982 0.907 1.207 0.00 0.00 +0.227 C ATOM 48 O LIG 1 -11.773 0.952 2.416 0.00 0.00 -0.275 OA ATOM 49 N LIG 1 -13.263 0.864 0.721 0.00 0.00 -0.256 N ATOM 50 H LIG 1 -13.884 0.499 1.437 0.00 0.00 +0.157 HD ATOM 51 C LIG 1 -13.890 2.012 0.321 0.00 0.00 +0.219 C ATOM 52 O LIG 1 -15.046 2.217 0.690 0.00 0.00 -0.275 OA ATOM 53 C LIG 1 -13.122 3.059 -0.449 0.00 0.00 +0.096 C ATOM 54 C LIG 1 -12.069 2.522 -1.403 0.00 0.00 +0.010 C ATOM 55 C LIG 1 -10.783 2.120 -0.680 0.00 0.00 +0.018 C ATOM 56 C LIG 1 -11.013 -0.439 -0.701 0.00 0.00 +0.036 C ATOM 57 C LIG 1 -9.590 -0.758 -1.160 0.00 0.00 +0.108 C ENDBRANCH 40 44 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 1 30 TORSDOF 11