REMARK Name = BDB029889 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.591 -1.522 -1.696 0.00 0.00 +0.259 C ATOM 2 N LIG 1 0.499 -0.865 -1.155 0.00 0.00 -0.228 N ATOM 3 H LIG 1 0.409 -0.237 -0.354 0.00 0.00 +0.171 HD ATOM 4 O LIG 1 -0.568 -2.035 -2.811 0.00 0.00 -0.269 OA ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 -4.501 -4.021 0.361 0.00 0.00 +0.044 C ATOM 6 C LIG 1 -3.683 -2.777 0.130 0.00 0.00 -0.046 A ATOM 7 C LIG 1 -2.500 -2.793 -0.643 0.00 0.00 -0.035 A ATOM 8 C LIG 1 -2.009 -4.069 -1.282 0.00 0.00 +0.045 C ATOM 9 C LIG 1 -1.803 -1.580 -0.837 0.00 0.00 +0.042 A ATOM 10 C LIG 1 -2.257 -0.389 -0.250 0.00 0.00 +0.023 A ATOM 11 C LIG 1 -3.408 -0.376 0.544 0.00 0.00 +0.003 A ATOM 12 C LIG 1 -4.109 -1.574 0.726 0.00 0.00 +0.013 A BRANCH 11 13 ATOM 13 C LIG 1 -3.838 0.874 1.150 0.00 0.00 +0.090 A ATOM 14 N LIG 1 -3.025 1.984 1.223 0.00 0.00 -0.217 NA ATOM 15 C LIG 1 -3.752 2.896 1.817 0.00 0.00 +0.204 A ATOM 16 CL LIG 1 -3.258 4.482 2.179 0.00 0.00 -0.043 Cl ATOM 17 N LIG 1 -4.997 2.446 2.137 0.00 0.00 -0.324 N ATOM 18 C LIG 1 -6.053 3.180 2.787 0.00 0.00 +0.151 C ATOM 19 C LIG 1 -5.070 1.142 1.715 0.00 0.00 +0.116 A ENDBRANCH 11 13 ENDBRANCH 1 9 BRANCH 2 20 ATOM 20 N LIG 1 1.630 -0.528 -2.130 0.00 0.00 -0.112 NA ATOM 21 H LIG 1 1.413 -0.919 -3.062 0.00 0.00 +0.171 HD BRANCH 20 22 ATOM 22 S LIG 1 1.932 1.145 -2.274 0.00 0.00 +0.045 S ATOM 23 O LIG 1 1.586 1.752 -1.006 0.00 0.00 -0.157 OA ATOM 24 O LIG 1 1.292 1.560 -3.503 0.00 0.00 -0.157 OA BRANCH 22 25 ATOM 25 C LIG 1 3.700 1.166 -2.534 0.00 0.00 +0.190 C BRANCH 25 26 ATOM 26 C LIG 1 4.617 0.992 -1.317 0.00 0.00 +0.012 C ATOM 27 C LIG 1 4.333 -0.264 -0.482 0.00 0.00 +0.005 C ATOM 28 C LIG 1 5.356 -0.428 0.642 0.00 0.00 +0.000 C ATOM 29 C LIG 1 5.423 0.815 1.525 0.00 0.00 +0.000 C ATOM 30 C LIG 1 5.694 2.073 0.705 0.00 0.00 +0.000 C ATOM 31 C LIG 1 4.677 2.243 -0.424 0.00 0.00 +0.005 C ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 20 22 ENDBRANCH 2 20 TORSDOF 6