REMARK Name = BDB053173 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.337 -0.395 -2.407 0.00 0.00 -0.294 N ATOM 2 C LIG 1 -0.574 0.738 -2.738 0.00 0.00 +0.221 C ATOM 3 O LIG 1 -1.105 1.782 -3.126 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 0.954 0.629 -2.616 0.00 0.00 +0.096 C ATOM 5 C LIG 1 1.594 2.012 -2.323 0.00 0.00 +0.033 C ATOM 6 C LIG 1 1.841 2.842 -3.600 0.00 0.00 +0.024 C ATOM 7 C LIG 1 2.351 2.046 -4.799 0.00 0.00 +0.081 C ATOM 8 N LIG 1 1.557 0.849 -5.041 0.00 0.00 -0.315 NA ATOM 9 H LIG 1 1.934 0.345 -5.844 0.00 0.00 +0.122 HD ATOM 10 C LIG 1 1.539 -0.027 -3.872 0.00 0.00 +0.094 C BRANCH 5 11 ATOM 11 C LIG 1 2.796 1.863 -1.385 0.00 0.00 -0.043 A ATOM 12 C LIG 1 4.128 1.862 -1.811 0.00 0.00 +0.007 A ATOM 13 C LIG 1 5.183 1.704 -0.900 0.00 0.00 +0.046 A ATOM 14 C LIG 1 4.926 1.544 0.460 0.00 0.00 +0.121 A ATOM 15 C LIG 1 3.603 1.543 0.898 0.00 0.00 +0.046 A ATOM 16 C LIG 1 2.552 1.700 -0.009 0.00 0.00 +0.007 A BRANCH 14 17 ATOM 17 O LIG 1 5.861 1.383 1.445 0.00 0.00 -0.489 OA BRANCH 17 18 ATOM 18 C LIG 1 7.232 1.365 1.038 0.00 0.00 +0.270 C BRANCH 18 19 ATOM 19 C LIG 1 8.120 1.145 2.264 0.00 0.00 +0.270 C BRANCH 19 20 ATOM 20 O LIG 1 7.951 -0.201 2.744 0.00 0.00 -0.486 OA BRANCH 20 21 ATOM 21 C LIG 1 9.155 -0.823 2.968 0.00 0.00 +0.157 A ATOM 22 C LIG 1 9.921 -0.557 4.111 0.00 0.00 +0.084 A ATOM 23 CL LIG 1 9.417 0.588 5.305 0.00 0.00 -0.080 Cl ATOM 24 C LIG 1 11.131 -1.231 4.324 0.00 0.00 +0.027 A ATOM 25 C LIG 1 11.578 -2.198 3.414 0.00 0.00 -0.047 A ATOM 26 C LIG 1 12.889 -2.899 3.620 0.00 0.00 +0.044 C ATOM 27 C LIG 1 10.803 -2.473 2.280 0.00 0.00 +0.027 A ATOM 28 C LIG 1 9.595 -1.800 2.065 0.00 0.00 +0.084 A ATOM 29 CL LIG 1 8.687 -2.198 0.649 0.00 0.00 -0.080 Cl ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 5 11 ENDBRANCH 2 4 BRANCH 1 30 ATOM 30 C LIG 1 -0.823 -1.482 -1.601 0.00 0.00 +0.077 C ATOM 31 C LIG 1 -0.055 -2.630 -2.207 0.00 0.00 +0.024 C ATOM 32 C LIG 1 -1.402 -2.876 -1.608 0.00 0.00 +0.024 C ENDBRANCH 1 30 BRANCH 1 33 ATOM 33 C LIG 1 -2.796 -0.270 -2.516 0.00 0.00 +0.143 C BRANCH 33 38 ATOM 34 C LIG 1 -4.022 1.754 0.490 0.00 0.00 -0.044 A ATOM 35 C LIG 1 -4.708 0.768 1.217 0.00 0.00 +0.049 A ATOM 36 C LIG 1 -4.784 -0.541 0.739 0.00 0.00 +0.121 A ATOM 37 C LIG 1 -4.155 -0.870 -0.465 0.00 0.00 +0.050 A ATOM 38 C LIG 1 -3.465 0.096 -1.209 0.00 0.00 -0.026 A ATOM 39 C LIG 1 -3.405 1.407 -0.719 0.00 0.00 +0.009 A BRANCH 36 40 ATOM 40 O LIG 1 -5.428 -1.583 1.349 0.00 0.00 -0.492 OA BRANCH 40 41 ATOM 41 C LIG 1 -6.275 -1.259 2.450 0.00 0.00 +0.230 C BRANCH 41 42 ATOM 42 C LIG 1 -7.033 -2.515 2.873 0.00 0.00 +0.058 C BRANCH 42 43 ATOM 43 C LIG 1 -7.924 -3.046 1.751 0.00 0.00 +0.109 C BRANCH 43 44 ATOM 44 N LIG 1 -8.696 -4.192 2.265 0.00 0.00 -0.195 NA ATOM 45 H LIG 1 -9.338 -3.994 3.035 0.00 0.00 +0.148 HD BRANCH 44 46 ATOM 46 S LIG 1 -9.431 -5.205 1.140 0.00 0.00 +0.027 S ATOM 47 O LIG 1 -10.458 -5.918 1.867 0.00 0.00 -0.158 OA ATOM 48 O LIG 1 -9.734 -4.429 -0.040 0.00 0.00 -0.158 OA ATOM 49 C LIG 1 -8.114 -6.347 0.773 0.00 0.00 +0.214 C ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 36 40 BRANCH 34 50 ATOM 50 C LIG 1 -3.954 3.174 0.996 0.00 0.00 +0.037 C BRANCH 50 51 ATOM 51 C LIG 1 -5.293 3.914 0.959 0.00 0.00 +0.033 C BRANCH 51 52 ATOM 52 C LIG 1 -5.837 4.104 -0.457 0.00 0.00 +0.160 C BRANCH 52 54 ATOM 53 C LIG 1 -6.900 6.230 -0.449 0.00 0.00 +0.193 C ATOM 54 O LIG 1 -7.073 4.820 -0.423 0.00 0.00 -0.383 OA ENDBRANCH 52 54 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 34 50 ENDBRANCH 33 38 ENDBRANCH 1 33 TORSDOF 20