REMARK Name = BDB013369 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.016 0.086 -0.754 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.729 0.238 0.531 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.154 -1.160 1.057 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.137 -1.786 0.067 0.00 0.00 +0.027 C ATOM 5 C LIG 1 -1.536 -1.837 -1.328 0.00 0.00 +0.061 C ATOM 6 C LIG 1 -1.476 -3.237 -1.956 0.00 0.00 +0.114 C ATOM 7 C LIG 1 -2.502 -2.248 -2.436 0.00 0.00 +0.032 C ATOM 8 C LIG 1 -0.469 -0.821 -1.722 0.00 0.00 +0.223 C ATOM 9 O LIG 1 -0.029 -0.832 -2.867 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 10 ATOM 10 C LIG 1 -1.863 1.265 0.492 0.00 0.00 -0.026 A ATOM 11 C LIG 1 -2.129 2.030 1.645 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -3.164 2.969 1.667 0.00 0.00 +0.020 A ATOM 13 C LIG 1 -3.946 3.161 0.534 0.00 0.00 +0.041 A ATOM 14 CL LIG 1 -5.220 4.316 0.559 0.00 0.00 -0.084 Cl ATOM 15 C LIG 1 -3.701 2.424 -0.619 0.00 0.00 +0.020 A ATOM 16 C LIG 1 -2.667 1.482 -0.640 0.00 0.00 +0.007 A ENDBRANCH 2 10 BRANCH 3 17 ATOM 17 C LIG 1 -1.604 -1.167 2.511 0.00 0.00 -0.041 A ATOM 18 C LIG 1 -0.628 -1.236 3.522 0.00 0.00 +0.024 A ATOM 19 C LIG 1 -0.996 -1.224 4.869 0.00 0.00 +0.041 A ATOM 20 CL LIG 1 0.220 -1.304 6.083 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 -2.335 -1.141 5.234 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -3.313 -1.069 4.244 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -2.951 -1.081 2.894 0.00 0.00 +0.004 A ENDBRANCH 3 17 BRANCH 6 24 ATOM 24 C LIG 1 -0.367 -3.649 -2.834 0.00 0.00 +0.309 C ATOM 25 O LIG 1 -0.504 -4.017 -3.987 0.00 0.00 -0.251 OA BRANCH 24 26 ATOM 26 O LIG 1 0.821 -3.668 -2.203 0.00 0.00 -0.480 OA ATOM 27 H LIG 1 1.445 -3.896 -2.925 0.00 0.00 +0.295 HD ENDBRANCH 24 26 ENDBRANCH 6 24 BRANCH 1 28 ATOM 28 C LIG 1 1.149 0.966 -1.121 0.00 0.00 +0.092 C BRANCH 28 30 ATOM 29 C LIG 1 0.340 3.458 -1.175 0.00 0.00 +0.006 C ATOM 30 C LIG 1 0.711 2.200 -1.944 0.00 0.00 +0.020 C ENDBRANCH 28 30 BRANCH 28 31 ATOM 31 C LIG 1 2.112 1.245 0.063 0.00 0.00 +0.131 C BRANCH 31 32 ATOM 32 N LIG 1 3.526 1.586 -0.250 0.00 0.00 -0.182 NA ATOM 33 C LIG 1 3.793 2.999 -0.566 0.00 0.00 +0.131 C BRANCH 32 34 ATOM 34 S LIG 1 4.512 0.479 -1.075 0.00 0.00 +0.034 S ATOM 35 O LIG 1 4.010 0.362 -2.426 0.00 0.00 -0.158 OA ATOM 36 O LIG 1 5.884 0.873 -0.837 0.00 0.00 -0.158 OA BRANCH 34 37 ATOM 37 C LIG 1 4.324 -1.121 -0.237 0.00 0.00 +0.148 C ATOM 38 C LIG 1 3.348 -2.080 -0.860 0.00 0.00 +0.029 C ATOM 39 C LIG 1 4.827 -2.290 -1.042 0.00 0.00 +0.029 C ENDBRANCH 34 37 ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 1 28 TORSDOF 10