REMARK Name = BDB041412 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.333 0.388 0.688 0.00 0.00 -0.038 A ATOM 2 C LIG 1 -1.514 1.561 1.448 0.00 0.00 +0.013 A ATOM 3 C LIG 1 -0.686 2.699 1.289 0.00 0.00 -0.010 A ATOM 4 C LIG 1 0.338 2.646 0.342 0.00 0.00 +0.024 A ATOM 5 S LIG 1 1.228 4.132 0.325 0.00 0.00 -0.096 S ATOM 6 C LIG 1 0.264 4.823 1.545 0.00 0.00 +0.046 A ATOM 7 C LIG 1 0.552 1.496 -0.458 0.00 0.00 -0.019 A ATOM 8 C LIG 1 -0.716 3.962 1.972 0.00 0.00 +0.016 A ATOM 9 C LIG 1 -0.309 0.390 -0.257 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 -2.272 -0.799 0.961 0.00 0.00 +0.067 C BRANCH 10 21 ATOM 11 C LIG 1 -3.220 0.334 -1.854 0.00 0.00 +0.046 C ATOM 12 C LIG 1 -4.146 -0.034 -0.737 0.00 0.00 -0.014 A ATOM 13 C LIG 1 -5.536 0.158 -0.901 0.00 0.00 +0.135 A ATOM 14 N LIG 1 -6.274 0.611 -1.968 0.00 0.00 -0.128 NA ATOM 15 N LIG 1 -7.557 0.617 -1.616 0.00 0.00 -0.063 NA ATOM 16 N LIG 1 -7.625 0.172 -0.344 0.00 0.00 -0.230 N ATOM 17 C LIG 1 -8.893 0.073 0.321 0.00 0.00 +0.176 C ATOM 18 C LIG 1 -6.389 -0.121 0.154 0.00 0.00 +0.179 A ATOM 19 N LIG 1 -6.066 -0.564 1.380 0.00 0.00 -0.234 NA ATOM 20 C LIG 1 -4.729 -0.739 1.511 0.00 0.00 +0.117 A ATOM 21 C LIG 1 -3.730 -0.515 0.536 0.00 0.00 -0.016 A ENDBRANCH 10 21 BRANCH 10 22 ATOM 22 C LIG 1 -1.788 -2.286 0.701 0.00 0.00 +0.073 C ATOM 23 C LIG 1 -0.354 -2.534 1.226 0.00 0.00 +0.023 C ATOM 24 C LIG 1 -1.854 -2.747 -0.767 0.00 0.00 +0.023 C BRANCH 22 25 ATOM 25 C LIG 1 -2.690 -3.239 1.495 0.00 0.00 +0.311 C ATOM 26 O LIG 1 -3.435 -4.094 1.045 0.00 0.00 -0.250 OA BRANCH 25 27 ATOM 27 O LIG 1 -2.610 -3.077 2.832 0.00 0.00 -0.480 OA ATOM 28 H LIG 1 -3.189 -3.786 3.187 0.00 0.00 +0.295 HD ENDBRANCH 25 27 ENDBRANCH 22 25 ENDBRANCH 10 22 ENDBRANCH 1 10 BRANCH 7 29 ATOM 29 C LIG 1 1.661 1.390 -1.490 0.00 0.00 +0.121 C BRANCH 29 30 ATOM 30 N LIG 1 2.981 1.107 -0.902 0.00 0.00 -0.289 NA ATOM 31 C LIG 1 4.040 1.272 -1.904 0.00 0.00 +0.133 C ATOM 32 C LIG 1 5.343 1.672 -1.234 0.00 0.00 +0.124 C ATOM 33 C LIG 1 6.607 1.774 -2.060 0.00 0.00 +0.053 C ATOM 34 C LIG 1 5.944 3.024 -1.565 0.00 0.00 +0.053 C ATOM 35 O LIG 1 5.516 1.297 0.158 0.00 0.00 -0.483 OA ATOM 36 C LIG 1 5.487 -0.054 0.350 0.00 0.00 +0.144 A ATOM 37 C LIG 1 4.353 -0.828 0.124 0.00 0.00 +0.101 A ATOM 38 N LIG 1 4.357 -2.176 0.324 0.00 0.00 -0.213 NA ATOM 39 C LIG 1 5.494 -2.740 0.765 0.00 0.00 +0.213 A ATOM 40 C LIG 1 6.655 -2.038 1.037 0.00 0.00 +0.070 A ATOM 41 C LIG 1 6.644 -0.664 0.829 0.00 0.00 +0.053 A ATOM 42 C LIG 1 3.017 -0.246 -0.302 0.00 0.00 +0.144 C BRANCH 39 43 ATOM 43 O LIG 1 5.430 -4.090 0.937 0.00 0.00 -0.492 OA ATOM 44 H LIG 1 6.295 -4.394 1.247 0.00 0.00 +0.294 HD ENDBRANCH 39 43 ENDBRANCH 29 30 ENDBRANCH 7 29 TORSDOF 8