REMARK Name = BDB037245 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.041 2.178 -0.735 0.00 0.00 -0.219 N ATOM 2 H LIG 1 -0.512 2.305 -1.565 0.00 0.00 +0.166 HD ATOM 3 C LIG 1 -0.329 1.290 0.239 0.00 0.00 +0.274 C ATOM 4 O LIG 1 0.422 0.803 1.075 0.00 0.00 -0.268 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.768 0.889 0.194 0.00 0.00 +0.130 A ATOM 6 N LIG 1 -2.018 -0.426 0.408 0.00 0.00 -0.208 NA ATOM 7 C LIG 1 -3.307 -0.820 0.377 0.00 0.00 +0.220 A ATOM 8 C LIG 1 -4.373 0.033 0.099 0.00 0.00 +0.035 A ATOM 9 C LIG 1 -4.079 1.386 -0.117 0.00 0.00 +0.013 A ATOM 10 C LIG 1 -2.760 1.826 -0.069 0.00 0.00 +0.033 A BRANCH 7 11 ATOM 11 O LIG 1 -3.603 -2.148 0.609 0.00 0.00 -0.479 OA ATOM 12 C LIG 1 -2.481 -2.904 1.058 0.00 0.00 +0.279 C ENDBRANCH 7 11 BRANCH 8 13 ATOM 13 C LIG 1 -5.796 -0.452 0.082 0.00 0.00 +0.184 C BRANCH 13 14 ATOM 14 N LIG 1 -6.457 -0.182 1.351 0.00 0.00 -0.267 N ATOM 15 N LIG 1 -7.165 0.957 1.513 0.00 0.00 -0.179 NA ATOM 16 C LIG 1 -7.627 0.864 2.762 0.00 0.00 +0.134 A ATOM 17 C LIG 1 -7.231 -0.328 3.395 0.00 0.00 +0.041 A ATOM 18 C LIG 1 -6.478 -0.989 2.453 0.00 0.00 +0.108 A ENDBRANCH 13 14 ENDBRANCH 8 13 ENDBRANCH 3 5 BRANCH 1 19 ATOM 19 S LIG 1 1.654 2.463 -1.063 0.00 0.00 +0.157 S ATOM 20 O LIG 1 2.105 3.293 0.034 0.00 0.00 -0.223 OA ATOM 21 N LIG 1 1.570 2.957 -2.515 0.00 0.00 -0.232 NA ATOM 22 H LIG 1 2.505 3.164 -2.870 0.00 0.00 +0.199 HD BRANCH 19 24 ATOM 23 C LIG 1 2.108 -0.205 -1.644 0.00 0.00 +0.138 A ATOM 24 C LIG 1 2.609 0.970 -1.074 0.00 0.00 +0.107 A ATOM 25 C LIG 1 3.878 1.002 -0.466 0.00 0.00 +0.029 A ATOM 26 C LIG 1 4.681 -0.145 -0.418 0.00 0.00 -0.015 A ATOM 27 C LIG 1 4.180 -1.312 -1.021 0.00 0.00 +0.010 A ATOM 28 C LIG 1 2.916 -1.343 -1.625 0.00 0.00 +0.047 A BRANCH 26 29 ATOM 29 C LIG 1 6.060 -0.166 0.238 0.00 0.00 +0.085 C ATOM 30 C LIG 1 6.328 0.982 1.220 0.00 0.00 +0.046 C ATOM 31 C LIG 1 7.157 -0.190 -0.831 0.00 0.00 +0.046 C BRANCH 29 32 ATOM 32 O LIG 1 6.178 -1.375 1.002 0.00 0.00 -0.385 OA ATOM 33 H LIG 1 5.370 -1.445 1.541 0.00 0.00 +0.211 HD ENDBRANCH 29 32 ENDBRANCH 26 29 BRANCH 23 35 ATOM 34 C LIG 1 0.183 -1.411 -2.335 0.00 0.00 +0.277 C ATOM 35 O LIG 1 0.871 -0.168 -2.227 0.00 0.00 -0.494 OA ENDBRANCH 23 35 ENDBRANCH 19 24 ENDBRANCH 1 19 TORSDOF 9