REMARK Name = BDB009813 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.659 2.324 -0.361 0.00 0.00 +0.058 C ATOM 2 C LIG 1 0.385 1.765 0.621 0.00 0.00 +0.223 C ATOM 3 O LIG 1 1.405 2.422 0.863 0.00 0.00 -0.275 OA ATOM 4 N LIG 1 0.269 0.429 1.029 0.00 0.00 -0.289 N ATOM 5 C LIG 1 -1.040 -0.285 1.057 0.00 0.00 +0.114 C ATOM 6 C LIG 1 -2.136 0.321 0.127 0.00 0.00 +0.045 C ATOM 7 C LIG 1 -2.043 1.845 0.086 0.00 0.00 +0.027 C ENDROOT BRANCH 5 8 ATOM 8 C LIG 1 -0.955 -1.784 0.761 0.00 0.00 -0.026 A ATOM 9 C LIG 1 -1.514 -2.709 1.662 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -1.478 -4.080 1.393 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -0.893 -4.540 0.217 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -0.842 -6.228 -0.109 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -0.354 -3.640 -0.697 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -0.395 -2.269 -0.430 0.00 0.00 +0.007 A ENDBRANCH 5 8 BRANCH 6 15 ATOM 15 C LIG 1 -3.550 -0.112 0.511 0.00 0.00 -0.041 A ATOM 16 C LIG 1 -4.111 0.201 1.760 0.00 0.00 +0.024 A ATOM 17 C LIG 1 -5.402 -0.223 2.081 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 -6.064 0.161 3.622 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -6.154 -0.958 1.169 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -5.612 -1.269 -0.076 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -4.321 -0.849 -0.403 0.00 0.00 +0.004 A ENDBRANCH 6 15 BRANCH 1 23 ATOM 22 C LIG 1 -1.526 4.648 -1.220 0.00 0.00 +0.005 C ATOM 23 C LIG 1 -0.588 3.881 -0.298 0.00 0.00 +0.013 C ENDBRANCH 1 23 BRANCH 4 24 ATOM 24 C LIG 1 1.493 -0.129 1.688 0.00 0.00 +0.095 C BRANCH 24 25 ATOM 25 C LIG 1 1.235 -1.082 2.830 0.00 0.00 +0.011 C ATOM 26 C LIG 1 2.018 -0.951 4.118 0.00 0.00 +0.006 C ATOM 27 C LIG 1 0.556 -0.613 4.095 0.00 0.00 +0.006 C ENDBRANCH 24 25 BRANCH 24 28 ATOM 28 C LIG 1 2.501 -0.723 0.648 0.00 0.00 +0.128 C BRANCH 28 29 ATOM 29 N LIG 1 2.588 0.149 -0.539 0.00 0.00 -0.193 NA ATOM 30 H LIG 1 2.676 1.155 -0.362 0.00 0.00 +0.148 HD BRANCH 29 31 ATOM 31 S LIG 1 2.971 -0.426 -2.047 0.00 0.00 +0.032 S ATOM 32 O LIG 1 2.497 0.578 -2.981 0.00 0.00 -0.158 OA ATOM 33 O LIG 1 2.490 -1.786 -2.138 0.00 0.00 -0.158 OA BRANCH 31 34 ATOM 34 C LIG 1 4.778 -0.443 -2.034 0.00 0.00 +0.142 C ATOM 35 C LIG 1 5.351 0.938 -1.736 0.00 0.00 +0.033 C ATOM 36 C LIG 1 5.296 -0.966 -3.370 0.00 0.00 +0.033 C ENDBRANCH 31 34 ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 24 28 ENDBRANCH 4 24 BRANCH 1 37 ATOM 37 C LIG 1 -0.131 1.794 -1.718 0.00 0.00 +0.136 C BRANCH 37 38 ATOM 38 C LIG 1 -1.001 1.813 -2.942 0.00 0.00 +0.306 C ATOM 39 O LIG 1 -2.191 2.077 -2.972 0.00 0.00 -0.251 OA BRANCH 38 40 ATOM 40 O LIG 1 -0.301 1.445 -4.045 0.00 0.00 -0.481 OA ATOM 41 H LIG 1 0.643 1.219 -3.862 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 1 37 TORSDOF 12