REMARK Name = BDB041413 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.536 -0.211 1.456 0.00 0.00 -0.038 A ATOM 2 C LIG 1 -1.249 -0.421 2.815 0.00 0.00 +0.013 A ATOM 3 C LIG 1 -0.006 -0.052 3.384 0.00 0.00 -0.010 A ATOM 4 C LIG 1 0.954 0.548 2.562 0.00 0.00 +0.024 A ATOM 5 S LIG 1 2.383 0.912 3.470 0.00 0.00 -0.096 S ATOM 6 C LIG 1 1.738 0.282 4.911 0.00 0.00 +0.046 A ATOM 7 C LIG 1 0.707 0.791 1.188 0.00 0.00 -0.019 A ATOM 8 C LIG 1 0.465 -0.198 4.733 0.00 0.00 +0.016 A ATOM 9 C LIG 1 -0.558 0.411 0.680 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 -2.895 -0.643 0.884 0.00 0.00 +0.067 C BRANCH 10 11 ATOM 11 C LIG 1 -3.566 0.473 0.048 0.00 0.00 -0.016 A ATOM 12 C LIG 1 -3.482 0.671 -1.357 0.00 0.00 -0.014 A ATOM 13 C LIG 1 -2.721 -0.189 -2.316 0.00 0.00 +0.046 C ATOM 14 C LIG 1 -4.211 1.768 -1.873 0.00 0.00 +0.135 A ATOM 15 N LIG 1 -4.378 2.226 -3.159 0.00 0.00 -0.128 NA ATOM 16 N LIG 1 -5.157 3.303 -3.121 0.00 0.00 -0.063 NA ATOM 17 N LIG 1 -5.474 3.522 -1.829 0.00 0.00 -0.230 N ATOM 18 C LIG 1 -6.300 4.638 -1.462 0.00 0.00 +0.176 C ATOM 19 C LIG 1 -4.912 2.589 -1.007 0.00 0.00 +0.179 A ATOM 20 N LIG 1 -5.006 2.488 0.328 0.00 0.00 -0.234 NA ATOM 21 C LIG 1 -4.308 1.423 0.794 0.00 0.00 +0.117 A ENDBRANCH 10 11 BRANCH 10 22 ATOM 22 C LIG 1 -3.064 -2.162 0.467 0.00 0.00 +0.073 C ATOM 23 C LIG 1 -4.519 -2.411 -0.004 0.00 0.00 +0.023 C ATOM 24 C LIG 1 -2.858 -3.093 1.694 0.00 0.00 +0.023 C BRANCH 22 25 ATOM 25 C LIG 1 -2.021 -2.653 -0.541 0.00 0.00 +0.313 C ATOM 26 O LIG 1 -0.811 -2.513 -0.415 0.00 0.00 -0.250 OA BRANCH 25 28 ATOM 27 C LIG 1 -1.659 -3.871 -2.515 0.00 0.00 +0.280 C ATOM 28 O LIG 1 -2.591 -3.341 -1.570 0.00 0.00 -0.468 OA ENDBRANCH 25 28 ENDBRANCH 22 25 ENDBRANCH 10 22 ENDBRANCH 1 10 BRANCH 7 29 ATOM 29 C LIG 1 1.709 1.439 0.245 0.00 0.00 +0.121 C BRANCH 29 30 ATOM 30 N LIG 1 1.938 0.673 -0.994 0.00 0.00 -0.289 NA ATOM 31 C LIG 1 2.466 -0.690 -0.784 0.00 0.00 +0.130 C ATOM 32 C LIG 1 3.896 -0.815 -0.205 0.00 0.00 +0.191 C ATOM 33 O LIG 1 4.880 -0.439 -1.187 0.00 0.00 -0.485 OA ATOM 34 C LIG 1 5.109 0.906 -1.172 0.00 0.00 +0.144 A ATOM 35 C LIG 1 4.138 1.852 -1.496 0.00 0.00 +0.100 A ATOM 36 N LIG 1 4.389 3.187 -1.448 0.00 0.00 -0.213 NA ATOM 37 C LIG 1 5.630 3.572 -1.106 0.00 0.00 +0.213 A ATOM 38 C LIG 1 6.662 2.699 -0.809 0.00 0.00 +0.070 A ATOM 39 C LIG 1 6.392 1.336 -0.850 0.00 0.00 +0.053 A ATOM 40 C LIG 1 2.756 1.435 -1.955 0.00 0.00 +0.144 C BRANCH 32 41 ATOM 41 C LIG 1 4.180 -2.256 0.153 0.00 0.00 +0.031 C ATOM 42 C LIG 1 3.742 -2.820 1.482 0.00 0.00 +0.007 C ATOM 43 C LIG 1 5.203 -2.592 1.210 0.00 0.00 +0.007 C ENDBRANCH 32 41 BRANCH 37 44 ATOM 44 O LIG 1 5.820 4.922 -1.077 0.00 0.00 -0.492 OA ATOM 45 H LIG 1 6.742 5.090 -0.838 0.00 0.00 +0.294 HD ENDBRANCH 37 44 ENDBRANCH 29 30 ENDBRANCH 7 29 TORSDOF 9