REMARK Name = BDB059506 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.840 -0.774 2.639 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 -1.257 0.038 1.922 0.00 0.00 +0.251 C ATOM 3 N LIG 1 -1.960 1.055 1.300 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -1.519 1.556 0.543 0.00 0.00 +0.149 HD ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 0.177 0.009 1.650 0.00 0.00 +0.074 A ATOM 6 S LIG 1 1.151 -1.134 2.492 0.00 0.00 -0.088 S ATOM 7 C LIG 1 2.560 -0.614 1.712 0.00 0.00 -0.003 A ATOM 8 C LIG 1 3.895 -1.230 1.961 0.00 0.00 +0.061 C ATOM 9 C LIG 1 4.992 -0.280 1.457 0.00 0.00 +0.113 C ATOM 10 N LIG 1 4.688 0.271 0.122 0.00 0.00 -0.297 N ATOM 11 C LIG 1 3.429 1.015 -0.021 0.00 0.00 +0.143 C ATOM 12 C LIG 1 5.645 0.491 -0.863 0.00 0.00 +0.216 C ATOM 13 O LIG 1 5.424 1.224 -1.827 0.00 0.00 -0.276 OA ATOM 14 C LIG 1 2.337 0.400 0.806 0.00 0.00 -0.019 A ATOM 15 C LIG 1 0.952 0.766 0.784 0.00 0.00 +0.026 A BRANCH 12 16 ATOM 16 C LIG 1 6.975 -0.225 -0.706 0.00 0.00 +0.100 C BRANCH 16 17 ATOM 17 C LIG 1 7.867 -0.042 -1.934 0.00 0.00 +0.044 C BRANCH 17 18 ATOM 18 C LIG 1 9.164 -0.798 -1.786 0.00 0.00 -0.047 A ATOM 19 C LIG 1 9.255 -2.138 -2.190 0.00 0.00 +0.003 A ATOM 20 C LIG 1 10.447 -2.845 -2.032 0.00 0.00 +0.000 A ATOM 21 C LIG 1 11.557 -2.223 -1.465 0.00 0.00 +0.000 A ATOM 22 C LIG 1 11.476 -0.893 -1.056 0.00 0.00 +0.000 A ATOM 23 C LIG 1 10.284 -0.183 -1.214 0.00 0.00 +0.003 A ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 2 5 BRANCH 3 24 ATOM 24 C LIG 1 -3.415 1.064 1.296 0.00 0.00 +0.137 C BRANCH 24 25 ATOM 25 C LIG 1 -3.961 0.227 0.130 0.00 0.00 +0.145 C BRANCH 25 26 ATOM 26 O LIG 1 -3.635 0.899 -1.103 0.00 0.00 -0.389 OA ATOM 27 H LIG 1 -4.345 1.565 -1.205 0.00 0.00 +0.210 HD ENDBRANCH 25 26 BRANCH 25 28 ATOM 28 C LIG 1 -5.490 0.020 0.201 0.00 0.00 +0.117 C BRANCH 28 29 ATOM 29 N LIG 1 -6.196 1.299 -0.046 0.00 0.00 -0.295 NA ATOM 30 C LIG 1 -7.164 1.191 -1.158 0.00 0.00 +0.120 C ATOM 31 C LIG 1 -8.442 0.454 -0.823 0.00 0.00 -0.030 A ATOM 32 C LIG 1 -8.898 0.369 0.502 0.00 0.00 -0.042 A ATOM 33 C LIG 1 -10.104 -0.290 0.781 0.00 0.00 +0.004 A ATOM 34 C LIG 1 -10.861 -0.843 -0.250 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -10.421 -0.742 -1.568 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -8.068 0.924 1.631 0.00 0.00 +0.051 C ATOM 37 C LIG 1 -9.220 -0.094 -1.854 0.00 0.00 +0.005 A ATOM 38 C LIG 1 -6.899 1.800 1.150 0.00 0.00 +0.089 C ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 24 25 ENDBRANCH 3 24 TORSDOF 9