REMARK Name = BDB021125 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.736 1.462 -0.631 0.00 0.00 +0.104 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -1.240 2.575 -1.610 0.00 0.00 +0.215 C ATOM 3 N LIG 1 -0.570 1.419 -1.257 0.00 0.00 -0.315 N ATOM 4 H LIG 1 -0.861 0.551 -1.688 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.771 3.696 -1.451 0.00 0.00 -0.276 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.597 2.327 -2.236 0.00 0.00 +0.130 C BRANCH 6 14 ATOM 7 C LIG 1 -5.929 -2.368 3.015 0.00 0.00 +0.052 C ATOM 8 C LIG 1 -5.722 -1.278 2.012 0.00 0.00 -0.008 A ATOM 9 C LIG 1 -5.600 -1.382 0.632 0.00 0.00 -0.029 A ATOM 10 C LIG 1 -5.629 -2.689 -0.104 0.00 0.00 +0.045 C ATOM 11 C LIG 1 -5.449 -0.072 0.010 0.00 0.00 +0.035 A ATOM 12 C LIG 1 -5.456 0.212 -1.436 0.00 0.00 +0.076 C ATOM 13 N LIG 1 -4.607 0.994 -2.013 0.00 0.00 -0.271 NA ATOM 14 C LIG 1 -3.560 1.670 -1.239 0.00 0.00 +0.183 C ATOM 15 C LIG 1 -4.172 2.653 -0.291 0.00 0.00 +0.163 A ATOM 16 N LIG 1 -4.955 2.237 0.774 0.00 0.00 -0.275 N ATOM 17 C LIG 1 -5.187 3.400 1.496 0.00 0.00 +0.135 A ATOM 18 C LIG 1 -6.010 3.530 2.721 0.00 0.00 +0.088 C ATOM 19 N LIG 1 -4.631 4.420 0.873 0.00 0.00 -0.134 NA ATOM 20 N LIG 1 -4.002 3.955 -0.244 0.00 0.00 -0.132 NA ATOM 21 C LIG 1 -5.322 0.903 0.985 0.00 0.00 +0.097 A ATOM 22 S LIG 1 -5.577 0.333 2.551 0.00 0.00 -0.075 S BRANCH 12 23 ATOM 23 C LIG 1 -6.523 -0.409 -2.280 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -6.232 -0.741 -3.610 0.00 0.00 +0.011 A ATOM 25 C LIG 1 -7.213 -1.314 -4.423 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -8.489 -1.543 -3.912 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 -9.696 -2.252 -4.911 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 -8.796 -1.196 -2.596 0.00 0.00 +0.020 A ATOM 29 C LIG 1 -7.816 -0.623 -1.780 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 0.687 1.915 0.829 0.00 0.00 +0.020 C BRANCH 30 31 ATOM 31 C LIG 1 -0.301 1.156 1.724 0.00 0.00 +0.020 C BRANCH 31 32 ATOM 32 C LIG 1 -0.164 -0.365 1.705 0.00 0.00 +0.104 C BRANCH 32 33 ATOM 33 N LIG 1 1.132 -0.826 2.143 0.00 0.00 -0.314 N ATOM 34 H LIG 1 1.916 -0.870 1.495 0.00 0.00 +0.149 HD ATOM 35 C LIG 1 1.479 -0.942 3.472 0.00 0.00 +0.230 C ATOM 36 O LIG 1 0.697 -0.750 4.399 0.00 0.00 -0.274 OA BRANCH 35 37 ATOM 37 C LIG 1 2.930 -1.390 3.703 0.00 0.00 +0.197 C BRANCH 37 38 ATOM 38 N LIG 1 3.744 -1.351 2.464 0.00 0.00 -0.335 N ATOM 39 H LIG 1 4.355 -2.165 2.421 0.00 0.00 +0.147 HD BRANCH 38 40 ATOM 40 C LIG 1 4.443 -0.187 2.124 0.00 0.00 +0.033 A ATOM 41 C LIG 1 5.397 -0.226 1.112 0.00 0.00 +0.003 A ATOM 42 C LIG 1 5.897 -1.388 0.316 0.00 0.00 +0.146 C ATOM 43 N LIG 1 6.815 -0.774 -0.633 0.00 0.00 -0.282 N ATOM 44 C LIG 1 7.010 0.570 -0.360 0.00 0.00 +0.248 C ATOM 45 O LIG 1 7.810 1.334 -0.863 0.00 0.00 -0.270 OA ATOM 46 C LIG 1 6.063 0.931 0.699 0.00 0.00 +0.043 A ATOM 47 C LIG 1 5.811 2.175 1.237 0.00 0.00 +0.013 A ATOM 48 C LIG 1 4.829 2.248 2.218 0.00 0.00 +0.003 A ATOM 49 C LIG 1 4.147 1.087 2.641 0.00 0.00 +0.023 A BRANCH 43 50 ATOM 50 C LIG 1 7.700 -1.583 -1.465 0.00 0.00 +0.163 C ATOM 51 C LIG 1 9.014 -1.900 -0.732 0.00 0.00 +0.240 C ATOM 52 O LIG 1 9.090 -2.046 0.487 0.00 0.00 -0.273 OA ATOM 53 N LIG 1 10.108 -2.141 -1.531 0.00 0.00 -0.255 N ATOM 54 H LIG 1 10.963 -2.378 -1.048 0.00 0.00 +0.158 HD ATOM 55 C LIG 1 10.150 -2.217 -2.901 0.00 0.00 +0.219 C ATOM 56 O LIG 1 11.166 -2.588 -3.482 0.00 0.00 -0.275 OA ATOM 57 C LIG 1 8.865 -1.919 -3.637 0.00 0.00 +0.098 C ATOM 58 C LIG 1 7.980 -0.974 -2.839 0.00 0.00 +0.041 C ENDBRANCH 43 50 ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 1 30 TORSDOF 12