REMARK Name = BDB041444 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.611 -1.352 -0.173 0.00 0.00 -0.039 A ATOM 2 C LIG 1 1.825 -2.669 -0.605 0.00 0.00 +0.013 A ATOM 3 C LIG 1 0.830 -3.379 -1.320 0.00 0.00 -0.010 A ATOM 4 C LIG 1 -0.393 -2.747 -1.574 0.00 0.00 +0.024 A ATOM 5 S LIG 1 -1.451 -3.807 -2.445 0.00 0.00 -0.096 S ATOM 6 C LIG 1 -0.307 -5.065 -2.483 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -0.653 -1.422 -1.142 0.00 0.00 -0.019 A ATOM 8 C LIG 1 0.860 -4.713 -1.851 0.00 0.00 +0.016 A ATOM 9 C LIG 1 0.386 -0.750 -0.461 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 2.679 -0.628 0.646 0.00 0.00 +0.060 C BRANCH 10 21 ATOM 11 C LIG 1 4.769 -0.643 -1.534 0.00 0.00 +0.046 C ATOM 12 C LIG 1 4.141 0.639 -1.061 0.00 0.00 -0.017 A ATOM 13 C LIG 1 4.522 1.869 -1.646 0.00 0.00 +0.116 A ATOM 14 N LIG 1 5.433 2.130 -2.641 0.00 0.00 -0.129 NA ATOM 15 N LIG 1 5.456 3.438 -2.853 0.00 0.00 -0.065 NA ATOM 16 N LIG 1 4.575 3.997 -2.005 0.00 0.00 -0.247 N ATOM 17 C LIG 1 4.402 5.425 -2.011 0.00 0.00 +0.175 C ATOM 18 C LIG 1 3.951 3.062 -1.226 0.00 0.00 +0.089 A ATOM 19 C LIG 1 2.982 3.126 -0.229 0.00 0.00 +0.030 A ATOM 20 C LIG 1 2.596 1.912 0.350 0.00 0.00 +0.007 A ATOM 21 C LIG 1 3.153 0.671 -0.028 0.00 0.00 -0.034 A ENDBRANCH 10 21 BRANCH 10 22 ATOM 22 C LIG 1 2.182 -0.519 2.102 0.00 0.00 +0.133 C BRANCH 22 23 ATOM 23 C LIG 1 3.278 -0.083 3.038 0.00 0.00 +0.306 C ATOM 24 O LIG 1 3.414 1.059 3.448 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 4.108 -1.086 3.404 0.00 0.00 -0.481 OA ATOM 26 H LIG 1 3.870 -1.961 3.044 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 10 22 ENDBRANCH 1 10 BRANCH 7 27 ATOM 27 C LIG 1 -1.965 -0.692 -1.382 0.00 0.00 +0.121 C BRANCH 27 28 ATOM 28 N LIG 1 -2.496 -0.023 -0.180 0.00 0.00 -0.290 NA ATOM 29 C LIG 1 -3.576 0.918 -0.513 0.00 0.00 +0.133 C ATOM 30 C LIG 1 -4.978 0.390 -0.302 0.00 0.00 +0.123 C ATOM 31 C LIG 1 -6.023 0.727 -1.350 0.00 0.00 +0.053 C ATOM 32 C LIG 1 -5.570 -0.690 -1.182 0.00 0.00 +0.053 C ATOM 33 O LIG 1 -5.506 0.464 1.044 0.00 0.00 -0.484 OA ATOM 34 C LIG 1 -4.673 0.281 2.119 0.00 0.00 +0.132 A ATOM 35 C LIG 1 -5.165 0.805 3.315 0.00 0.00 +0.066 A ATOM 36 C LIG 1 -4.394 0.688 4.455 0.00 0.00 +0.118 A ATOM 37 N LIG 1 -3.189 0.088 4.478 0.00 0.00 -0.221 NA ATOM 38 C LIG 1 -2.757 -0.413 3.306 0.00 0.00 +0.220 A ATOM 39 C LIG 1 -3.436 -0.365 2.096 0.00 0.00 +0.069 A ATOM 40 C LIG 1 -2.878 -0.999 0.856 0.00 0.00 +0.129 C BRANCH 38 41 ATOM 41 O LIG 1 -1.542 -1.004 3.428 0.00 0.00 -0.492 OA ATOM 42 H LIG 1 -1.387 -0.836 4.376 0.00 0.00 +0.294 HD ENDBRANCH 38 41 ENDBRANCH 27 28 ENDBRANCH 7 27 TORSDOF 8