REMARK Name = BDB050235 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.085 0.544 2.076 0.00 0.00 +0.056 A ATOM 2 C LIG 1 2.053 -0.818 1.720 0.00 0.00 +0.007 A ATOM 3 C LIG 1 1.076 -1.284 0.788 0.00 0.00 +0.010 A ATOM 4 C LIG 1 1.025 -2.674 0.527 0.00 0.00 +0.010 A ATOM 5 C LIG 1 1.931 -3.571 1.097 0.00 0.00 +0.001 A ATOM 6 C LIG 1 2.910 -3.110 1.956 0.00 0.00 +0.001 A ATOM 7 C LIG 1 0.178 -0.316 0.195 0.00 0.00 +0.081 A ATOM 8 C LIG 1 0.173 1.016 0.645 0.00 0.00 +0.016 A ATOM 9 C LIG 1 -0.954 1.697 0.080 0.00 0.00 +0.068 A ATOM 10 C LIG 1 -1.589 0.799 -0.769 0.00 0.00 +0.053 A ATOM 11 C LIG 1 -2.822 0.988 -1.595 0.00 0.00 +0.066 C ATOM 12 N LIG 1 -0.758 -0.317 -0.842 0.00 0.00 -0.214 N ATOM 13 C LIG 1 2.965 -1.754 2.267 0.00 0.00 +0.010 A ATOM 14 C LIG 1 1.150 1.441 1.565 0.00 0.00 +0.036 A ENDROOT BRANCH 9 15 ATOM 15 C LIG 1 -1.331 3.082 0.364 0.00 0.00 +0.262 C ATOM 16 N LIG 1 -2.674 3.271 0.651 0.00 0.00 -0.232 N ATOM 17 H LIG 1 -3.221 2.484 0.980 0.00 0.00 +0.173 HD ATOM 18 O LIG 1 -0.509 3.994 0.419 0.00 0.00 -0.269 OA BRANCH 16 19 ATOM 19 N LIG 1 -3.029 4.520 1.212 0.00 0.00 -0.264 N ATOM 20 H LIG 1 -2.195 5.121 1.285 0.00 0.00 +0.170 HD BRANCH 19 21 ATOM 21 C LIG 1 -4.047 5.194 0.487 0.00 0.00 +0.044 A ATOM 22 C LIG 1 -4.083 6.596 0.521 0.00 0.00 +0.024 A ATOM 23 C LIG 1 -5.105 7.307 -0.114 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -6.125 6.623 -0.769 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -6.129 5.230 -0.777 0.00 0.00 +0.002 A ATOM 26 C LIG 1 -5.105 4.522 -0.140 0.00 0.00 +0.024 A ENDBRANCH 19 21 ENDBRANCH 16 19 ENDBRANCH 9 15 BRANCH 12 27 ATOM 27 S LIG 1 -0.874 -1.495 -2.096 0.00 0.00 +0.084 S ATOM 28 O LIG 1 -1.556 -0.859 -3.206 0.00 0.00 -0.148 OA ATOM 29 O LIG 1 0.454 -2.047 -2.267 0.00 0.00 -0.148 OA BRANCH 27 30 ATOM 30 C LIG 1 -1.946 -2.779 -1.505 0.00 0.00 +0.111 A ATOM 31 C LIG 1 -2.665 -2.671 -0.314 0.00 0.00 +0.032 A ATOM 32 C LIG 1 -3.480 -3.732 0.089 0.00 0.00 +0.047 A ATOM 33 C LIG 1 -3.587 -4.893 -0.685 0.00 0.00 +0.120 A ATOM 34 C LIG 1 -2.865 -4.991 -1.875 0.00 0.00 +0.047 A ATOM 35 C LIG 1 -2.045 -3.936 -2.286 0.00 0.00 +0.032 A BRANCH 33 36 ATOM 36 O LIG 1 -4.420 -5.845 -0.168 0.00 0.00 -0.495 OA ATOM 37 C LIG 1 -4.579 -7.041 -0.923 0.00 0.00 +0.277 C ENDBRANCH 33 36 ENDBRANCH 27 30 ENDBRANCH 12 27 BRANCH 1 38 ATOM 38 N LIG 1 3.068 1.058 2.978 0.00 0.00 -0.216 N ATOM 39 H LIG 1 3.363 0.485 3.764 0.00 0.00 +0.174 HD BRANCH 38 40 ATOM 40 S LIG 1 4.295 2.057 2.393 0.00 0.00 +0.072 S ATOM 41 O LIG 1 3.716 3.268 1.857 0.00 0.00 -0.150 OA ATOM 42 O LIG 1 5.291 2.106 3.445 0.00 0.00 -0.150 OA BRANCH 40 46 ATOM 43 C LIG 1 6.096 -0.319 -1.074 0.00 0.00 +0.120 A ATOM 44 C LIG 1 5.055 0.588 -1.302 0.00 0.00 +0.047 A ATOM 45 C LIG 1 4.503 1.320 -0.250 0.00 0.00 +0.032 A ATOM 46 C LIG 1 4.987 1.127 1.045 0.00 0.00 +0.109 A ATOM 47 C LIG 1 6.042 0.241 1.284 0.00 0.00 +0.032 A ATOM 48 C LIG 1 6.590 -0.486 0.222 0.00 0.00 +0.047 A BRANCH 43 50 ATOM 49 C LIG 1 7.572 -1.929 -2.014 0.00 0.00 +0.277 C ATOM 50 O LIG 1 6.542 -0.965 -2.193 0.00 0.00 -0.495 OA ENDBRANCH 43 50 ENDBRANCH 40 46 ENDBRANCH 38 40 ENDBRANCH 1 38 TORSDOF 10