REMARK Name = BDB043451 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.284 0.421 -0.333 0.00 0.00 +0.060 A ATOM 2 C LIG 1 -0.891 -0.864 -0.794 0.00 0.00 +0.007 A ATOM 3 C LIG 1 0.491 -1.154 -0.955 0.00 0.00 +0.007 A ATOM 4 C LIG 1 0.849 -2.442 -1.422 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -0.107 -3.416 -1.717 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -1.452 -3.130 -1.554 0.00 0.00 +0.001 A ATOM 7 C LIG 1 1.436 -0.136 -0.650 0.00 0.00 +0.060 A ATOM 8 C LIG 1 1.020 1.131 -0.231 0.00 0.00 +0.027 A ATOM 9 C LIG 1 -1.837 -1.871 -1.098 0.00 0.00 +0.010 A ATOM 10 C LIG 1 -0.332 1.413 -0.081 0.00 0.00 +0.027 A ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 -2.697 0.744 -0.260 0.00 0.00 -0.192 N BRANCH 11 12 ATOM 12 S LIG 1 -3.212 1.329 1.269 0.00 0.00 +0.075 S ATOM 13 O LIG 1 -2.526 0.602 2.317 0.00 0.00 -0.150 OA ATOM 14 O LIG 1 -3.173 2.777 1.221 0.00 0.00 -0.150 OA BRANCH 12 18 ATOM 15 C LIG 1 -7.570 -0.022 1.505 0.00 0.00 +0.120 A ATOM 16 C LIG 1 -6.535 -0.955 1.600 0.00 0.00 +0.047 A ATOM 17 C LIG 1 -5.203 -0.534 1.528 0.00 0.00 +0.032 A ATOM 18 C LIG 1 -4.912 0.823 1.352 0.00 0.00 +0.109 A ATOM 19 C LIG 1 -5.938 1.766 1.278 0.00 0.00 +0.032 A ATOM 20 C LIG 1 -7.264 1.334 1.345 0.00 0.00 +0.047 A BRANCH 15 22 ATOM 21 C LIG 1 -9.276 -1.647 1.830 0.00 0.00 +0.277 C ATOM 22 O LIG 1 -8.908 -0.302 1.549 0.00 0.00 -0.495 OA ENDBRANCH 15 22 ENDBRANCH 12 18 ENDBRANCH 11 12 BRANCH 11 23 ATOM 23 C LIG 1 -3.197 1.498 -1.448 0.00 0.00 +0.251 C BRANCH 23 24 ATOM 24 C LIG 1 -4.655 1.295 -1.756 0.00 0.00 +0.324 C ATOM 25 O LIG 1 -5.454 2.171 -2.049 0.00 0.00 -0.249 OA BRANCH 24 26 ATOM 26 O LIG 1 -5.044 0.003 -1.732 0.00 0.00 -0.479 OA ATOM 27 H LIG 1 -6.010 0.036 -1.902 0.00 0.00 +0.295 HD ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 11 23 ENDBRANCH 1 11 BRANCH 7 28 ATOM 28 N LIG 1 2.857 -0.291 -0.796 0.00 0.00 -0.192 N BRANCH 28 29 ATOM 29 S LIG 1 3.653 -1.233 0.374 0.00 0.00 +0.075 S ATOM 30 O LIG 1 2.899 -1.231 1.609 0.00 0.00 -0.150 OA ATOM 31 O LIG 1 4.063 -2.473 -0.254 0.00 0.00 -0.150 OA BRANCH 29 32 ATOM 32 C LIG 1 5.126 -0.285 0.690 0.00 0.00 +0.109 A ATOM 33 C LIG 1 6.366 -0.731 0.228 0.00 0.00 +0.032 A ATOM 34 C LIG 1 7.511 0.035 0.472 0.00 0.00 +0.047 A ATOM 35 C LIG 1 7.418 1.232 1.187 0.00 0.00 +0.120 A ATOM 36 C LIG 1 6.172 1.656 1.661 0.00 0.00 +0.047 A ATOM 37 C LIG 1 5.024 0.900 1.422 0.00 0.00 +0.032 A BRANCH 35 38 ATOM 38 O LIG 1 8.455 2.073 1.482 0.00 0.00 -0.495 OA ATOM 39 C LIG 1 9.756 1.654 1.089 0.00 0.00 +0.277 C ENDBRANCH 35 38 ENDBRANCH 29 32 ENDBRANCH 28 29 BRANCH 28 40 ATOM 40 C LIG 1 3.403 -0.273 -2.173 0.00 0.00 +0.251 C BRANCH 40 41 ATOM 41 C LIG 1 4.585 0.649 -2.326 0.00 0.00 +0.324 C ATOM 42 O LIG 1 5.609 0.402 -2.945 0.00 0.00 -0.249 OA BRANCH 41 43 ATOM 43 O LIG 1 4.421 1.851 -1.736 0.00 0.00 -0.479 OA ATOM 44 H LIG 1 5.275 2.314 -1.874 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 28 40 ENDBRANCH 7 28 TORSDOF 14