REMARK Name = BDB031399 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.496 0.679 0.067 0.00 0.00 +0.118 C ATOM 2 N LIG 1 -0.316 -0.504 -0.353 0.00 0.00 -0.277 N ATOM 3 C LIG 1 0.225 -1.693 0.121 0.00 0.00 +0.248 C ATOM 4 O LIG 1 -0.101 -2.835 -0.145 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 1.346 -1.361 0.996 0.00 0.00 +0.043 A ATOM 6 C LIG 1 2.158 -2.232 1.707 0.00 0.00 +0.019 A ATOM 7 C LIG 1 3.249 -1.704 2.415 0.00 0.00 -0.016 A ATOM 8 C LIG 1 3.469 -0.303 2.357 0.00 0.00 +0.007 A ATOM 9 C LIG 1 2.639 0.552 1.619 0.00 0.00 +0.007 A ATOM 10 C LIG 1 1.553 0.011 0.949 0.00 0.00 -0.005 A ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 1.161 1.380 -1.141 0.00 0.00 -0.017 A ATOM 12 C LIG 1 0.926 2.728 -1.463 0.00 0.00 +0.007 A ATOM 13 C LIG 1 1.524 3.325 -2.580 0.00 0.00 +0.020 A ATOM 14 C LIG 1 2.367 2.581 -3.398 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 3.102 3.317 -4.768 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 2.617 1.245 -3.111 0.00 0.00 +0.020 A ATOM 17 C LIG 1 2.019 0.650 -1.996 0.00 0.00 +0.007 A ENDBRANCH 1 11 BRANCH 1 20 ATOM 18 C LIG 1 -2.233 3.457 0.958 0.00 0.00 +0.010 C ATOM 19 C LIG 1 -1.748 2.072 0.690 0.00 0.00 +0.023 C ATOM 20 C LIG 1 -0.318 1.648 0.992 0.00 0.00 +0.099 C ATOM 21 C LIG 1 -1.475 1.142 1.840 0.00 0.00 +0.044 C BRANCH 20 22 ATOM 22 O LIG 1 0.471 2.677 1.651 0.00 0.00 -0.385 OA ATOM 23 H LIG 1 0.710 2.402 2.554 0.00 0.00 +0.210 HD ENDBRANCH 20 22 ENDBRANCH 1 20 BRANCH 7 24 ATOM 24 C LIG 1 4.192 -2.576 3.243 0.00 0.00 +0.085 C ATOM 25 C LIG 1 4.151 -4.072 2.907 0.00 0.00 +0.046 C ATOM 26 C LIG 1 3.917 -2.381 4.738 0.00 0.00 +0.046 C BRANCH 24 27 ATOM 27 O LIG 1 5.539 -2.152 2.995 0.00 0.00 -0.385 OA ATOM 28 H LIG 1 5.638 -2.070 2.031 0.00 0.00 +0.211 HD ENDBRANCH 24 27 ENDBRANCH 7 24 BRANCH 2 29 ATOM 29 C LIG 1 -1.179 -0.502 -1.536 0.00 0.00 +0.146 C BRANCH 29 30 ATOM 30 C LIG 1 -2.664 -0.756 -1.293 0.00 0.00 -0.005 A ATOM 31 C LIG 1 -3.661 -0.214 -2.145 0.00 0.00 +0.094 A ATOM 32 C LIG 1 -5.023 -0.450 -1.906 0.00 0.00 +0.047 A ATOM 33 C LIG 1 -5.407 -1.255 -0.839 0.00 0.00 +0.043 A ATOM 34 CL LIG 1 -7.078 -1.546 -0.549 0.00 0.00 -0.083 Cl ATOM 35 C LIG 1 -4.452 -1.831 -0.013 0.00 0.00 +0.020 A ATOM 36 C LIG 1 -3.096 -1.588 -0.244 0.00 0.00 +0.008 A BRANCH 31 37 ATOM 37 S LIG 1 -3.190 0.781 -3.554 0.00 0.00 -0.006 S ATOM 38 O LIG 1 -2.188 0.020 -4.274 0.00 0.00 -0.170 OA ATOM 39 O LIG 1 -2.901 2.101 -3.026 0.00 0.00 -0.170 OA ATOM 40 C LIG 1 -4.589 0.919 -4.628 0.00 0.00 +0.200 C ENDBRANCH 31 37 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 8