REMARK Name = BDB025399 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.048 0.043 -0.684 0.00 0.00 +0.255 C ATOM 2 N LIG 1 0.953 -0.574 0.204 0.00 0.00 -0.201 N ATOM 3 C LIG 1 2.068 -0.019 0.797 0.00 0.00 +0.069 A ATOM 4 C LIG 1 2.573 1.362 0.591 0.00 0.00 +0.165 C ATOM 5 N LIG 1 3.915 1.502 1.248 0.00 0.00 -0.175 NA ATOM 6 C LIG 1 4.018 0.792 2.571 0.00 0.00 +0.114 C ATOM 7 C LIG 1 3.825 -0.729 2.427 0.00 0.00 +0.057 C ATOM 8 C LIG 1 2.610 -0.986 1.617 0.00 0.00 +0.018 A ATOM 9 C LIG 1 1.779 -2.098 1.457 0.00 0.00 +0.142 A ATOM 10 N LIG 1 0.781 -1.863 0.613 0.00 0.00 -0.149 NA ATOM 11 O LIG 1 0.221 1.226 -0.967 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 18 ATOM 12 C LIG 1 -4.800 0.072 -0.838 0.00 0.00 +0.141 A ATOM 13 C LIG 1 -3.562 -0.297 -1.415 0.00 0.00 +0.073 A ATOM 14 N LIG 1 -3.459 -0.385 -2.821 0.00 0.00 -0.341 N ATOM 15 H LIG 1 -4.380 -0.577 -3.216 0.00 0.00 +0.146 HD ATOM 16 C LIG 1 -2.387 -1.230 -3.307 0.00 0.00 +0.103 C ATOM 17 C LIG 1 -1.074 -0.726 -2.737 0.00 0.00 +0.036 C ATOM 18 C LIG 1 -1.081 -0.837 -1.202 0.00 0.00 +0.113 C ATOM 19 C LIG 1 -2.427 -0.458 -0.596 0.00 0.00 -0.011 A ATOM 20 C LIG 1 -2.572 -0.349 0.798 0.00 0.00 +0.006 A ATOM 21 C LIG 1 -3.802 -0.015 1.361 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -4.913 0.203 0.548 0.00 0.00 +0.047 A BRANCH 12 24 ATOM 23 C LIG 1 -7.020 0.844 -1.226 0.00 0.00 +0.277 C ATOM 24 O LIG 1 -5.840 0.228 -1.726 0.00 0.00 -0.493 OA ENDBRANCH 12 24 ENDBRANCH 1 18 BRANCH 5 25 ATOM 25 S LIG 1 5.265 1.357 0.231 0.00 0.00 +0.029 S ATOM 26 O LIG 1 6.452 1.385 1.060 0.00 0.00 -0.158 OA ATOM 27 O LIG 1 5.028 0.269 -0.692 0.00 0.00 -0.158 OA ATOM 28 C LIG 1 5.208 2.895 -0.666 0.00 0.00 +0.215 C ENDBRANCH 5 25 BRANCH 9 29 ATOM 29 N LIG 1 1.958 -3.271 2.075 0.00 0.00 -0.341 N ATOM 30 H LIG 1 1.431 -4.052 1.697 0.00 0.00 +0.144 HD ATOM 31 H LIG 1 2.889 -3.540 2.371 0.00 0.00 +0.144 HD ENDBRANCH 9 29 TORSDOF 4