REMARK Name = BDB033147 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.603 -0.574 2.939 0.00 0.00 +0.186 A ATOM 2 C LIG 1 -2.279 -0.805 3.295 0.00 0.00 +0.167 A ATOM 3 N LIG 1 -1.939 -1.010 4.589 0.00 0.00 -0.217 NA ATOM 4 C LIG 1 -2.916 -0.933 5.505 0.00 0.00 +0.223 A ATOM 5 N LIG 1 -4.208 -0.677 5.264 0.00 0.00 -0.240 NA ATOM 6 C LIG 1 -4.520 -0.493 3.968 0.00 0.00 +0.162 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -1.247 -0.874 2.336 0.00 0.00 -0.311 N ATOM 8 C LIG 1 0.151 -0.769 2.655 0.00 0.00 +0.115 C ATOM 9 C LIG 1 0.389 -0.432 1.163 0.00 0.00 +0.004 C ATOM 10 C LIG 1 1.329 0.741 0.894 0.00 0.00 +0.025 C ATOM 11 C LIG 1 2.781 0.290 1.066 0.00 0.00 +0.085 C ATOM 12 N LIG 1 3.098 -0.838 0.173 0.00 0.00 -0.300 NA ATOM 13 C LIG 1 2.217 -1.987 0.453 0.00 0.00 +0.085 C ATOM 14 C LIG 1 0.745 -1.620 0.264 0.00 0.00 +0.025 C ATOM 15 C LIG 1 -1.111 -0.061 1.157 0.00 0.00 +0.115 C BRANCH 12 16 ATOM 16 C LIG 1 4.510 -1.250 0.296 0.00 0.00 +0.116 C BRANCH 16 17 ATOM 17 C LIG 1 5.549 -0.244 -0.256 0.00 0.00 +0.132 C ATOM 18 O LIG 1 6.856 -0.806 -0.032 0.00 0.00 -0.374 OA ATOM 19 C LIG 1 7.740 -0.792 -1.159 0.00 0.00 +0.180 C ATOM 20 C LIG 1 7.784 0.593 -1.819 0.00 0.00 +0.102 C ATOM 21 C LIG 1 6.383 1.021 -2.278 0.00 0.00 +0.025 C ATOM 22 C LIG 1 5.283 0.120 -1.720 0.00 0.00 +0.034 C BRANCH 20 23 ATOM 23 N LIG 1 8.268 1.589 -0.826 0.00 0.00 -0.190 NA ATOM 24 H LIG 1 7.889 1.454 0.117 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 S LIG 1 9.917 1.905 -0.758 0.00 0.00 +0.027 S ATOM 26 O LIG 1 10.626 0.752 -1.264 0.00 0.00 -0.158 OA ATOM 27 O LIG 1 10.167 2.437 0.562 0.00 0.00 -0.158 OA ATOM 28 C LIG 1 10.062 3.237 -1.929 0.00 0.00 +0.214 C ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 2 7 BRANCH 1 29 ATOM 29 O LIG 1 -4.027 -0.368 1.659 0.00 0.00 -0.450 OA BRANCH 29 31 ATOM 30 C LIG 1 -4.728 -1.202 -0.444 0.00 0.00 +0.082 A ATOM 31 C LIG 1 -4.332 -1.466 0.879 0.00 0.00 +0.141 A ATOM 32 C LIG 1 -4.285 -2.797 1.315 0.00 0.00 +0.050 A ATOM 33 C LIG 1 -4.616 -3.835 0.438 0.00 0.00 +0.042 A ATOM 34 C LIG 1 -4.988 -3.547 -0.871 0.00 0.00 +0.124 A ATOM 35 F LIG 1 -5.296 -4.549 -1.704 0.00 0.00 -0.205 F ATOM 36 C LIG 1 -5.043 -2.239 -1.327 0.00 0.00 +0.055 A BRANCH 30 38 ATOM 37 N LIG 1 -6.014 0.775 -1.167 0.00 0.00 -0.292 N ATOM 38 C LIG 1 -4.761 0.184 -0.949 0.00 0.00 +0.251 C ATOM 39 O LIG 1 -3.680 0.721 -1.174 0.00 0.00 -0.270 OA BRANCH 37 41 ATOM 40 C LIG 1 -5.492 3.206 -0.967 0.00 0.00 +0.028 C ATOM 41 C LIG 1 -6.101 2.095 -1.823 0.00 0.00 +0.070 C ATOM 42 C LIG 1 -5.513 2.084 -3.235 0.00 0.00 +0.028 C ENDBRANCH 37 41 BRANCH 37 43 ATOM 43 C LIG 1 -7.265 0.104 -0.880 0.00 0.00 +0.077 C ATOM 44 C LIG 1 -7.648 -0.290 0.525 0.00 0.00 +0.024 C ATOM 45 C LIG 1 -8.403 0.798 -0.169 0.00 0.00 +0.024 C ENDBRANCH 37 43 ENDBRANCH 30 38 ENDBRANCH 29 31 ENDBRANCH 1 29 TORSDOF 10