REMARK Name = BDB061589 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.093 -1.889 -0.228 0.00 0.00 +0.094 A ATOM 2 C LIG 1 1.209 -2.206 -0.578 0.00 0.00 +0.110 A ATOM 3 C LIG 1 1.990 -1.136 -0.977 0.00 0.00 +0.127 A ATOM 4 N LIG 1 1.531 0.134 -1.047 0.00 0.00 -0.214 NA ATOM 5 C LIG 1 0.264 0.345 -0.679 0.00 0.00 +0.190 A ATOM 6 N LIG 1 -0.565 -0.619 -0.266 0.00 0.00 -0.221 NA ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -2.670 -3.597 1.970 0.00 0.00 +0.166 A ATOM 8 C LIG 1 -3.051 -4.669 1.151 0.00 0.00 +0.204 A ATOM 9 C LIG 1 -2.437 -4.861 -0.092 0.00 0.00 +0.166 A ATOM 10 C LIG 1 -1.489 -3.950 -0.557 0.00 0.00 +0.059 A ATOM 11 C LIG 1 -1.092 -2.865 0.240 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -1.698 -2.703 1.504 0.00 0.00 +0.059 A BRANCH 7 14 ATOM 13 C LIG 1 -2.860 -2.501 4.083 0.00 0.00 +0.277 C ATOM 14 O LIG 1 -3.313 -3.499 3.177 0.00 0.00 -0.491 OA ENDBRANCH 7 14 BRANCH 8 15 ATOM 15 O LIG 1 -4.000 -5.559 1.595 0.00 0.00 -0.488 OA ATOM 16 C LIG 1 -5.288 -5.171 1.115 0.00 0.00 +0.277 C ENDBRANCH 8 15 BRANCH 9 17 ATOM 17 O LIG 1 -2.780 -5.888 -0.934 0.00 0.00 -0.491 OA ATOM 18 C LIG 1 -2.247 -7.126 -0.455 0.00 0.00 +0.277 C ENDBRANCH 9 17 ENDBRANCH 1 11 BRANCH 2 19 ATOM 19 C LIG 1 1.714 -3.538 -0.508 0.00 0.00 +0.104 C ATOM 20 N LIG 1 2.112 -4.627 -0.476 0.00 0.00 -0.191 NA ENDBRANCH 2 19 BRANCH 3 21 ATOM 21 S LIG 1 3.711 -1.308 -1.436 0.00 0.00 -0.027 S BRANCH 21 22 ATOM 22 C LIG 1 4.367 -0.848 0.093 0.00 0.00 +0.215 A ATOM 23 N LIG 1 5.394 0.032 0.262 0.00 0.00 -0.219 N ATOM 24 N LIG 1 5.642 0.176 1.578 0.00 0.00 -0.043 NA ATOM 25 N LIG 1 4.769 -0.616 2.186 0.00 0.00 -0.022 NA ATOM 26 N LIG 1 3.963 -1.257 1.276 0.00 0.00 -0.101 NA BRANCH 23 27 ATOM 27 C LIG 1 6.162 0.780 -0.709 0.00 0.00 +0.163 C BRANCH 27 28 ATOM 28 C LIG 1 5.482 2.112 -1.052 0.00 0.00 +0.107 C BRANCH 28 29 ATOM 29 N LIG 1 6.167 2.850 -2.132 0.00 0.00 -0.307 NA ATOM 30 C LIG 1 5.304 3.933 -2.620 0.00 0.00 +0.104 C ATOM 31 C LIG 1 7.446 3.412 -1.684 0.00 0.00 +0.104 C ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 21 22 ENDBRANCH 3 21 BRANCH 5 32 ATOM 32 S LIG 1 -0.314 2.018 -0.750 0.00 0.00 -0.081 S BRANCH 32 33 ATOM 33 C LIG 1 -2.024 1.785 -0.178 0.00 0.00 +0.112 C BRANCH 33 34 ATOM 34 C LIG 1 -2.769 3.096 -0.115 0.00 0.00 -0.037 A ATOM 35 C LIG 1 -3.500 3.556 -1.220 0.00 0.00 +0.005 A ATOM 36 C LIG 1 -4.184 4.773 -1.163 0.00 0.00 +0.003 A ATOM 37 C LIG 1 -4.141 5.557 -0.005 0.00 0.00 -0.050 A ATOM 38 C LIG 1 -4.880 6.861 0.073 0.00 0.00 +0.044 C ATOM 39 C LIG 1 -3.412 5.101 1.099 0.00 0.00 +0.003 A ATOM 40 C LIG 1 -2.727 3.884 1.044 0.00 0.00 +0.005 A ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 13