REMARK Name = BDB013350 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.496 -0.689 -0.628 0.00 0.00 -0.288 N ATOM 2 C LIG 1 1.383 0.220 0.139 0.00 0.00 +0.114 C ATOM 3 C LIG 1 2.875 0.023 -0.250 0.00 0.00 +0.045 C ATOM 4 C LIG 1 3.261 -1.448 -0.502 0.00 0.00 +0.026 C ATOM 5 C LIG 1 2.183 -2.502 -0.189 0.00 0.00 +0.055 C ATOM 6 C LIG 1 2.017 -2.780 1.317 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.825 -2.040 -0.745 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.042 -2.868 -1.209 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 1.013 1.709 0.092 0.00 0.00 -0.026 A ATOM 10 C LIG 1 0.555 2.345 1.261 0.00 0.00 +0.007 A ATOM 11 C LIG 1 0.202 3.696 1.248 0.00 0.00 +0.020 A ATOM 12 C LIG 1 0.298 4.425 0.067 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -0.157 6.083 0.048 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 0.752 3.817 -1.100 0.00 0.00 +0.020 A ATOM 15 C LIG 1 1.111 2.467 -1.087 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 3.842 0.695 0.723 0.00 0.00 -0.041 A ATOM 17 C LIG 1 3.920 0.316 2.072 0.00 0.00 +0.024 A ATOM 18 C LIG 1 4.803 0.964 2.939 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 4.873 0.490 4.592 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 5.622 1.991 2.479 0.00 0.00 +0.020 A ATOM 21 C LIG 1 5.558 2.375 1.142 0.00 0.00 +0.002 A ATOM 22 C LIG 1 4.675 1.732 0.271 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 -0.878 -0.253 -1.005 0.00 0.00 +0.099 C BRANCH 23 24 ATOM 24 C LIG 1 -1.029 0.062 -2.485 0.00 0.00 +0.011 C ATOM 25 C LIG 1 0.100 -0.017 -3.491 0.00 0.00 +0.006 C ATOM 26 C LIG 1 -1.034 -0.998 -3.562 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 -2.034 -1.152 -0.474 0.00 0.00 +0.154 C BRANCH 27 28 ATOM 28 N LIG 1 -3.314 -0.354 -0.328 0.00 0.00 -0.206 N BRANCH 28 29 ATOM 29 C LIG 1 -3.347 0.523 0.819 0.00 0.00 +0.051 A ATOM 30 C LIG 1 -3.330 0.049 2.132 0.00 0.00 +0.025 A ATOM 31 C LIG 1 -3.349 0.949 3.199 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -3.380 2.322 2.955 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -3.393 2.799 1.645 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -3.373 1.900 0.578 0.00 0.00 +0.025 A ENDBRANCH 28 29 BRANCH 28 35 ATOM 35 S LIG 1 -4.722 -1.306 -0.568 0.00 0.00 +0.045 S ATOM 36 O LIG 1 -4.604 -1.929 -1.871 0.00 0.00 -0.155 OA ATOM 37 O LIG 1 -4.945 -2.111 0.616 0.00 0.00 -0.155 OA BRANCH 35 39 ATOM 38 C LIG 1 -7.348 -0.690 -1.026 0.00 0.00 +0.030 C ATOM 39 C LIG 1 -6.010 -0.063 -0.681 0.00 0.00 +0.185 C ENDBRANCH 35 39 ENDBRANCH 28 35 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 40 ATOM 40 C LIG 1 2.538 -3.837 -0.914 0.00 0.00 +0.136 C BRANCH 40 41 ATOM 41 C LIG 1 3.890 -4.416 -0.592 0.00 0.00 +0.306 C ATOM 42 O LIG 1 4.580 -4.202 0.389 0.00 0.00 -0.251 OA BRANCH 41 43 ATOM 43 O LIG 1 4.302 -5.287 -1.534 0.00 0.00 -0.481 OA ATOM 44 H LIG 1 5.163 -5.617 -1.202 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 5 40 TORSDOF 12