REMARK Name = BDB062790 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.938 -0.152 0.727 0.00 0.00 +0.060 A ATOM 2 C LIG 1 -3.333 0.094 -0.534 0.00 0.00 +0.007 A ATOM 3 C LIG 1 -1.925 0.272 -0.602 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -1.334 0.502 -1.867 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -2.095 0.574 -3.033 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -3.468 0.407 -2.967 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -1.164 0.206 0.595 0.00 0.00 +0.060 A ATOM 8 C LIG 1 -1.776 -0.110 1.813 0.00 0.00 +0.027 A ATOM 9 C LIG 1 -4.077 0.166 -1.736 0.00 0.00 +0.010 A ATOM 10 C LIG 1 -3.152 -0.290 1.878 0.00 0.00 +0.027 A ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 -5.384 -0.318 0.822 0.00 0.00 -0.194 N BRANCH 11 12 ATOM 12 S LIG 1 -5.825 -1.989 0.935 0.00 0.00 +0.075 S ATOM 13 O LIG 1 -5.161 -2.716 -0.126 0.00 0.00 -0.150 OA ATOM 14 O LIG 1 -5.689 -2.396 2.319 0.00 0.00 -0.150 OA BRANCH 12 18 ATOM 15 C LIG 1 -10.266 -2.029 -0.150 0.00 0.00 +0.120 A ATOM 16 C LIG 1 -9.869 -2.058 1.192 0.00 0.00 +0.047 A ATOM 17 C LIG 1 -8.516 -2.046 1.538 0.00 0.00 +0.032 A ATOM 18 C LIG 1 -7.555 -1.981 0.528 0.00 0.00 +0.109 A ATOM 19 C LIG 1 -7.938 -1.971 -0.817 0.00 0.00 +0.032 A ATOM 20 C LIG 1 -9.295 -1.990 -1.153 0.00 0.00 +0.047 A BRANCH 15 22 ATOM 21 C LIG 1 -12.082 -2.070 -1.687 0.00 0.00 +0.277 C ATOM 22 O LIG 1 -11.620 -2.049 -0.343 0.00 0.00 -0.495 OA ENDBRANCH 15 22 ENDBRANCH 12 18 ENDBRANCH 11 12 BRANCH 11 23 ATOM 23 C LIG 1 -6.029 0.564 1.853 0.00 0.00 +0.227 C BRANCH 23 24 ATOM 24 C LIG 1 -7.357 1.127 1.389 0.00 0.00 +0.230 C ATOM 25 O LIG 1 -8.296 1.343 2.148 0.00 0.00 -0.274 OA ATOM 26 N LIG 1 -7.436 1.460 0.068 0.00 0.00 -0.328 N ATOM 27 H LIG 1 -8.337 1.759 -0.284 0.00 0.00 +0.145 HD ATOM 28 H LIG 1 -6.737 1.134 -0.586 0.00 0.00 +0.145 HD ENDBRANCH 23 24 ENDBRANCH 11 23 ENDBRANCH 1 11 BRANCH 7 29 ATOM 29 N LIG 1 0.273 0.433 0.553 0.00 0.00 -0.194 N BRANCH 29 30 ATOM 30 S LIG 1 1.166 -1.041 0.620 0.00 0.00 +0.075 S ATOM 31 O LIG 1 0.681 -1.925 -0.419 0.00 0.00 -0.150 OA ATOM 32 O LIG 1 1.213 -1.470 2.003 0.00 0.00 -0.150 OA BRANCH 30 33 ATOM 33 C LIG 1 2.805 -0.547 0.140 0.00 0.00 +0.109 A ATOM 34 C LIG 1 3.799 -0.380 1.105 0.00 0.00 +0.030 A ATOM 35 C LIG 1 5.091 -0.012 0.712 0.00 0.00 +0.025 A ATOM 36 C LIG 1 5.400 0.173 -0.638 0.00 0.00 +0.034 A ATOM 37 C LIG 1 4.395 -0.024 -1.597 0.00 0.00 +0.025 A ATOM 38 C LIG 1 3.101 -0.387 -1.214 0.00 0.00 +0.030 A BRANCH 36 39 ATOM 39 N LIG 1 6.675 0.545 -1.114 0.00 0.00 -0.284 N ATOM 40 H LIG 1 6.758 0.636 -2.119 0.00 0.00 +0.155 HD ATOM 41 C LIG 1 7.814 0.825 -0.364 0.00 0.00 +0.231 C ATOM 42 O LIG 1 7.883 0.797 0.860 0.00 0.00 -0.274 OA BRANCH 41 43 ATOM 43 C LIG 1 9.001 1.226 -1.265 0.00 0.00 +0.180 C BRANCH 43 44 ATOM 44 N LIG 1 10.349 0.899 -0.753 0.00 0.00 -0.292 NA ATOM 45 C LIG 1 10.733 1.729 0.405 0.00 0.00 +0.095 C ATOM 46 C LIG 1 12.224 1.611 0.753 0.00 0.00 +0.084 C ATOM 47 S LIG 1 12.699 -0.084 1.220 0.00 0.00 -0.158 S ATOM 48 C LIG 1 11.973 -0.938 -0.214 0.00 0.00 +0.084 C ATOM 49 C LIG 1 10.512 -0.537 -0.465 0.00 0.00 +0.095 C ENDBRANCH 43 44 ENDBRANCH 41 43 ENDBRANCH 36 39 ENDBRANCH 30 33 ENDBRANCH 29 30 BRANCH 29 50 ATOM 50 C LIG 1 0.764 1.500 1.484 0.00 0.00 +0.227 C BRANCH 50 51 ATOM 51 C LIG 1 1.687 2.472 0.769 0.00 0.00 +0.230 C ATOM 52 O LIG 1 2.654 3.001 1.308 0.00 0.00 -0.274 OA ATOM 53 N LIG 1 1.346 2.790 -0.515 0.00 0.00 -0.328 N ATOM 54 H LIG 1 0.449 2.519 -0.896 0.00 0.00 +0.145 HD ATOM 55 H LIG 1 1.885 3.508 -0.981 0.00 0.00 +0.145 HD ENDBRANCH 50 51 ENDBRANCH 29 50 ENDBRANCH 7 29 TORSDOF 14