REMARK Name = BDB021127 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.008 -0.195 -4.011 0.00 0.00 +0.104 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -3.460 0.004 -2.021 0.00 0.00 +0.215 C ATOM 3 N LIG 1 -2.949 0.531 -3.183 0.00 0.00 -0.315 N ATOM 4 H LIG 1 -3.306 1.408 -3.541 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -3.096 -1.065 -1.537 0.00 0.00 -0.276 OA BRANCH 2 6 ATOM 6 C LIG 1 -4.500 0.859 -1.333 0.00 0.00 +0.130 C BRANCH 6 14 ATOM 7 C LIG 1 -7.325 -2.157 3.258 0.00 0.00 +0.052 C ATOM 8 C LIG 1 -7.309 -1.484 1.923 0.00 0.00 -0.008 A ATOM 9 C LIG 1 -7.292 -0.126 1.640 0.00 0.00 -0.029 A ATOM 10 C LIG 1 -7.244 0.933 2.702 0.00 0.00 +0.045 C ATOM 11 C LIG 1 -7.321 0.124 0.201 0.00 0.00 +0.035 A ATOM 12 C LIG 1 -7.465 1.439 -0.441 0.00 0.00 +0.076 C ATOM 13 N LIG 1 -6.773 1.830 -1.452 0.00 0.00 -0.271 NA ATOM 14 C LIG 1 -5.785 1.004 -2.147 0.00 0.00 +0.183 C ATOM 15 C LIG 1 -6.369 -0.271 -2.657 0.00 0.00 +0.163 A ATOM 16 N LIG 1 -6.976 -1.224 -1.859 0.00 0.00 -0.275 N ATOM 17 C LIG 1 -7.229 -2.274 -2.737 0.00 0.00 +0.135 A ATOM 18 C LIG 1 -7.915 -3.549 -2.421 0.00 0.00 +0.088 C ATOM 19 N LIG 1 -6.837 -1.940 -3.951 0.00 0.00 -0.134 NA ATOM 20 N LIG 1 -6.305 -0.689 -3.902 0.00 0.00 -0.132 NA ATOM 21 C LIG 1 -7.200 -1.071 -0.487 0.00 0.00 +0.097 A ATOM 22 S LIG 1 -7.273 -2.431 0.509 0.00 0.00 -0.075 S BRANCH 12 23 ATOM 23 C LIG 1 -8.502 2.378 0.090 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -8.252 3.757 0.060 0.00 0.00 +0.011 A ATOM 25 C LIG 1 -9.212 4.656 0.533 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -10.427 4.178 1.023 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 -11.607 5.284 1.608 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 -10.693 2.809 1.038 0.00 0.00 +0.020 A ATOM 29 C LIG 1 -9.735 1.907 0.565 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 -0.577 0.310 -3.842 0.00 0.00 +0.019 C BRANCH 30 31 ATOM 31 C LIG 1 0.017 -0.030 -2.473 0.00 0.00 +0.002 C BRANCH 31 32 ATOM 32 C LIG 1 1.478 0.413 -2.376 0.00 0.00 +0.009 C BRANCH 32 33 ATOM 33 C LIG 1 2.081 0.048 -1.022 0.00 0.00 +0.096 C BRANCH 33 34 ATOM 34 C LIG 1 3.536 0.462 -0.911 0.00 0.00 +0.213 C ATOM 35 N LIG 1 4.116 0.057 0.271 0.00 0.00 -0.311 N ATOM 36 H LIG 1 3.577 -0.486 0.932 0.00 0.00 +0.149 HD ATOM 37 O LIG 1 4.136 1.084 -1.780 0.00 0.00 -0.276 OA BRANCH 35 38 ATOM 38 C LIG 1 5.498 0.349 0.592 0.00 0.00 +0.140 C BRANCH 38 39 ATOM 39 C LIG 1 6.452 -0.775 0.279 0.00 0.00 -0.017 A ATOM 40 C LIG 1 7.758 -0.745 0.757 0.00 0.00 +0.054 A ATOM 41 C LIG 1 8.455 0.240 1.591 0.00 0.00 +0.255 C ATOM 42 N LIG 1 9.739 -0.206 1.753 0.00 0.00 -0.222 N ATOM 43 C LIG 1 9.936 -1.397 1.118 0.00 0.00 +0.255 C ATOM 44 O LIG 1 10.935 -2.090 1.089 0.00 0.00 -0.270 OA ATOM 45 O LIG 1 7.948 1.259 2.020 0.00 0.00 -0.269 OA ATOM 46 C LIG 1 8.675 -1.743 0.467 0.00 0.00 +0.050 A ATOM 47 C LIG 1 8.359 -2.835 -0.315 0.00 0.00 +0.014 A ATOM 48 C LIG 1 7.062 -2.894 -0.823 0.00 0.00 +0.001 A ATOM 49 C LIG 1 6.125 -1.877 -0.535 0.00 0.00 +0.006 A BRANCH 42 50 ATOM 50 C LIG 1 10.732 0.493 2.558 0.00 0.00 +0.171 C ATOM 51 C LIG 1 11.114 -0.382 3.751 0.00 0.00 +0.240 C ATOM 52 O LIG 1 10.279 -0.893 4.496 0.00 0.00 -0.273 OA ATOM 53 N LIG 1 12.453 -0.606 3.950 0.00 0.00 -0.255 N ATOM 54 H LIG 1 12.681 -1.179 4.751 0.00 0.00 +0.158 HD ATOM 55 C LIG 1 13.442 -0.550 3.003 0.00 0.00 +0.219 C ATOM 56 O LIG 1 14.547 -1.040 3.223 0.00 0.00 -0.275 OA ATOM 57 C LIG 1 13.091 0.072 1.675 0.00 0.00 +0.098 C ATOM 58 C LIG 1 11.926 1.041 1.780 0.00 0.00 +0.041 C ENDBRANCH 42 50 ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 1 30 TORSDOF 12