REMARK Name = BDB059931 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.744 0.269 -0.081 0.00 0.00 +0.122 A ATOM 2 C LIG 1 1.640 1.069 1.054 0.00 0.00 +0.046 A ATOM 3 C LIG 1 0.383 1.462 1.516 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -0.780 1.034 0.861 0.00 0.00 -0.044 A ATOM 5 C LIG 1 -0.663 0.187 -0.249 0.00 0.00 +0.007 A ATOM 6 C LIG 1 0.595 -0.205 -0.709 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 2.966 -0.166 -0.499 0.00 0.00 -0.477 OA BRANCH 7 8 ATOM 8 C LIG 1 3.667 0.651 -1.467 0.00 0.00 +0.181 C ATOM 9 C LIG 1 4.101 1.991 -0.855 0.00 0.00 +0.065 C ATOM 10 C LIG 1 2.857 0.857 -2.756 0.00 0.00 +0.065 C BRANCH 8 13 ATOM 11 N LIG 1 5.819 0.444 -2.756 0.00 0.00 -0.182 N ATOM 12 H LIG 1 5.636 1.356 -3.159 0.00 0.00 +0.177 HD ATOM 13 C LIG 1 4.950 -0.159 -1.823 0.00 0.00 +0.275 C ATOM 14 O LIG 1 5.216 -1.245 -1.325 0.00 0.00 -0.270 OA BRANCH 11 15 ATOM 15 S LIG 1 7.193 -0.254 -3.375 0.00 0.00 +0.075 S ATOM 16 O LIG 1 6.887 -1.580 -3.858 0.00 0.00 -0.150 OA ATOM 17 O LIG 1 7.742 0.749 -4.267 0.00 0.00 -0.150 OA BRANCH 15 21 ATOM 18 C LIG 1 10.027 -0.543 0.198 0.00 0.00 +0.120 A ATOM 19 C LIG 1 9.206 -1.623 -0.144 0.00 0.00 +0.047 A ATOM 20 C LIG 1 8.334 -1.541 -1.231 0.00 0.00 +0.032 A ATOM 21 C LIG 1 8.271 -0.361 -1.972 0.00 0.00 +0.109 A ATOM 22 C LIG 1 9.098 0.720 -1.650 0.00 0.00 +0.032 A ATOM 23 C LIG 1 9.972 0.628 -0.561 0.00 0.00 +0.047 A BRANCH 18 25 ATOM 24 C LIG 1 11.707 0.295 1.658 0.00 0.00 +0.277 C ATOM 25 O LIG 1 10.832 -0.760 1.282 0.00 0.00 -0.495 OA ENDBRANCH 18 25 ENDBRANCH 15 21 ENDBRANCH 11 15 ENDBRANCH 8 13 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 26 ATOM 26 C LIG 1 -2.138 1.436 1.375 0.00 0.00 +0.076 C BRANCH 26 27 ATOM 27 C LIG 1 -2.656 0.471 2.443 0.00 0.00 +0.233 C BRANCH 27 28 ATOM 28 O LIG 1 -3.931 0.895 2.930 0.00 0.00 -0.492 OA BRANCH 28 29 ATOM 29 C LIG 1 -5.057 0.472 2.283 0.00 0.00 +0.121 A ATOM 30 C LIG 1 -6.253 0.881 2.878 0.00 0.00 +0.048 A ATOM 31 C LIG 1 -7.486 0.527 2.322 0.00 0.00 +0.033 A ATOM 32 C LIG 1 -7.541 -0.251 1.161 0.00 0.00 +0.086 A ATOM 33 C LIG 1 -6.343 -0.645 0.560 0.00 0.00 +0.033 A ATOM 34 C LIG 1 -5.107 -0.291 1.116 0.00 0.00 +0.048 A BRANCH 32 35 ATOM 35 N LIG 1 -8.763 -0.599 0.558 0.00 0.00 -0.149 NA ATOM 36 N LIG 1 -9.439 -1.325 1.320 0.00 0.00 -0.149 NA BRANCH 36 37 ATOM 37 C LIG 1 -10.656 -1.684 0.713 0.00 0.00 +0.086 A ATOM 38 C LIG 1 -11.617 -0.727 0.358 0.00 0.00 +0.029 A ATOM 39 C LIG 1 -12.830 -1.116 -0.215 0.00 0.00 +0.002 A ATOM 40 C LIG 1 -13.096 -2.467 -0.430 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -12.154 -3.429 -0.069 0.00 0.00 +0.002 A ATOM 42 C LIG 1 -10.942 -3.038 0.504 0.00 0.00 +0.029 A ENDBRANCH 36 37 ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 4 26 TORSDOF 12