REMARK Name = BDB039392 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.025 -0.018 0.434 0.00 0.00 +0.074 A ATOM 2 N LIG 1 -1.302 1.211 -0.063 0.00 0.00 -0.229 NA ATOM 3 C LIG 1 -2.609 1.531 -0.071 0.00 0.00 +0.142 A ATOM 4 C LIG 1 -3.670 0.752 0.381 0.00 0.00 +0.023 A ATOM 5 C LIG 1 -4.857 1.509 0.159 0.00 0.00 +0.029 A ATOM 6 C LIG 1 -4.496 2.711 -0.413 0.00 0.00 +0.089 A ATOM 7 C LIG 1 -3.372 -0.515 0.918 0.00 0.00 -0.021 A ATOM 8 N LIG 1 -3.132 2.709 -0.540 0.00 0.00 -0.326 N ATOM 9 C LIG 1 -2.009 -0.876 0.934 0.00 0.00 +0.034 A ENDROOT BRANCH 1 16 ATOM 10 N LIG 1 5.039 0.123 0.642 0.00 0.00 -0.282 N ATOM 11 C LIG 1 4.575 -1.157 0.392 0.00 0.00 +0.248 C ATOM 12 O LIG 1 5.216 -2.167 0.186 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 3.110 -1.081 0.378 0.00 0.00 +0.042 A ATOM 14 C LIG 1 2.743 0.248 0.547 0.00 0.00 -0.017 A ATOM 15 C LIG 1 1.405 0.606 0.567 0.00 0.00 +0.016 A ATOM 16 C LIG 1 0.411 -0.389 0.417 0.00 0.00 +0.001 A ATOM 17 C LIG 1 0.832 -1.734 0.232 0.00 0.00 +0.011 A ATOM 18 C LIG 1 2.186 -2.091 0.213 0.00 0.00 +0.014 A ATOM 19 C LIG 1 3.960 1.102 0.660 0.00 0.00 +0.144 C BRANCH 10 26 ATOM 20 O LIG 1 9.391 -2.198 -0.462 0.00 0.00 -0.275 OA ATOM 21 C LIG 1 8.515 -1.409 -0.113 0.00 0.00 +0.219 C ATOM 22 N LIG 1 8.001 -0.504 -1.004 0.00 0.00 -0.255 N ATOM 23 H LIG 1 8.341 -0.590 -1.952 0.00 0.00 +0.158 HD ATOM 24 C LIG 1 6.992 0.406 -0.812 0.00 0.00 +0.240 C ATOM 25 O LIG 1 6.535 1.045 -1.761 0.00 0.00 -0.273 OA ATOM 26 C LIG 1 6.436 0.541 0.605 0.00 0.00 +0.163 C ATOM 27 C LIG 1 7.337 -0.075 1.673 0.00 0.00 +0.041 C ATOM 28 C LIG 1 7.949 -1.409 1.284 0.00 0.00 +0.098 C ENDBRANCH 10 26 ENDBRANCH 1 16 BRANCH 8 29 ATOM 29 C LIG 1 -2.305 3.800 -1.097 0.00 0.00 +0.130 C ATOM 30 C LIG 1 -2.600 5.181 -0.469 0.00 0.00 +0.192 C ATOM 31 S LIG 1 -2.370 5.931 -2.057 0.00 0.00 -0.027 S ATOM 32 O LIG 1 -3.456 6.831 -2.378 0.00 0.00 -0.174 OA ATOM 33 O LIG 1 -0.979 6.247 -2.302 0.00 0.00 -0.174 OA ATOM 34 C LIG 1 -2.756 4.261 -2.502 0.00 0.00 +0.192 C ENDBRANCH 8 29 BRANCH 7 35 ATOM 35 C LIG 1 -4.407 -1.475 1.460 0.00 0.00 +0.120 C BRANCH 35 36 ATOM 36 N LIG 1 -4.408 -2.760 0.754 0.00 0.00 -0.298 NA ATOM 37 C LIG 1 -5.297 -3.732 1.392 0.00 0.00 +0.085 C ATOM 38 C LIG 1 -5.432 -4.816 0.334 0.00 0.00 +0.017 C ATOM 39 C LIG 1 -5.191 -4.105 -0.994 0.00 0.00 +0.017 C ATOM 40 C LIG 1 -4.894 -2.659 -0.625 0.00 0.00 +0.085 C ENDBRANCH 35 36 ENDBRANCH 7 35 TORSDOF 5