REMARK Name = BDB017539 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.087 0.994 1.597 0.00 0.00 +0.130 A ATOM 2 C LIG 1 1.338 2.144 1.240 0.00 0.00 +0.026 A ATOM 3 C LIG 1 -0.034 2.013 0.893 0.00 0.00 +0.008 A ATOM 4 C LIG 1 -0.753 3.184 0.556 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -0.156 4.445 0.558 0.00 0.00 +0.001 A ATOM 6 C LIG 1 1.182 4.570 0.894 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -0.623 0.721 0.890 0.00 0.00 +0.060 A ATOM 8 C LIG 1 0.128 -0.390 1.290 0.00 0.00 +0.029 A ATOM 9 C LIG 1 1.918 3.434 1.228 0.00 0.00 +0.012 A ATOM 10 C LIG 1 1.476 -0.259 1.620 0.00 0.00 +0.048 A ENDROOT BRANCH 1 11 ATOM 11 O LIG 1 3.412 1.210 1.885 0.00 0.00 -0.472 OA BRANCH 11 12 ATOM 12 C LIG 1 4.201 0.172 2.481 0.00 0.00 +0.311 C BRANCH 12 16 ATOM 13 C LIG 1 5.826 -2.558 -0.484 0.00 0.00 +0.121 A ATOM 14 C LIG 1 5.529 -2.997 0.807 0.00 0.00 +0.046 A ATOM 15 C LIG 1 5.008 -2.120 1.762 0.00 0.00 +0.011 A ATOM 16 C LIG 1 4.766 -0.778 1.435 0.00 0.00 +0.004 A ATOM 17 C LIG 1 5.076 -0.341 0.139 0.00 0.00 +0.011 A ATOM 18 C LIG 1 5.593 -1.226 -0.815 0.00 0.00 +0.046 A BRANCH 13 19 ATOM 19 O LIG 1 6.321 -3.527 -1.311 0.00 0.00 -0.492 OA BRANCH 19 21 ATOM 20 C LIG 1 5.636 -3.225 -3.620 0.00 0.00 +0.048 C ATOM 21 C LIG 1 6.771 -3.157 -2.613 0.00 0.00 +0.225 C ENDBRANCH 19 21 ENDBRANCH 13 19 ENDBRANCH 12 16 BRANCH 12 22 ATOM 22 C LIG 1 5.333 0.859 3.256 0.00 0.00 +0.351 C ATOM 23 O LIG 1 5.638 2.043 3.245 0.00 0.00 -0.246 OA BRANCH 22 24 ATOM 24 O LIG 1 6.025 0.009 4.053 0.00 0.00 -0.478 OA ATOM 25 H LIG 1 6.711 0.580 4.458 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 12 22 ENDBRANCH 11 12 ENDBRANCH 1 11 BRANCH 7 26 ATOM 26 N LIG 1 -2.049 0.585 0.630 0.00 0.00 -0.192 N BRANCH 26 27 ATOM 27 S LIG 1 -2.470 -0.661 -0.482 0.00 0.00 +0.076 S ATOM 28 O LIG 1 -1.591 -0.593 -1.632 0.00 0.00 -0.150 OA ATOM 29 O LIG 1 -2.541 -1.893 0.278 0.00 0.00 -0.150 OA BRANCH 27 30 ATOM 30 C LIG 1 -4.124 -0.197 -1.043 0.00 0.00 +0.115 A ATOM 31 C LIG 1 -4.261 0.904 -1.927 0.00 0.00 -0.023 A ATOM 32 C LIG 1 -3.104 1.707 -2.464 0.00 0.00 +0.046 C ATOM 33 C LIG 1 -5.543 1.260 -2.386 0.00 0.00 +0.008 A ATOM 34 C LIG 1 -6.682 0.568 -1.978 0.00 0.00 -0.050 A ATOM 35 C LIG 1 -8.034 0.946 -2.507 0.00 0.00 +0.044 C ATOM 36 C LIG 1 -6.535 -0.527 -1.125 0.00 0.00 +0.008 A ATOM 37 C LIG 1 -5.272 -0.929 -0.646 0.00 0.00 -0.023 A ATOM 38 C LIG 1 -5.252 -2.139 0.249 0.00 0.00 +0.046 C ENDBRANCH 27 30 ENDBRANCH 26 27 BRANCH 26 39 ATOM 39 C LIG 1 -2.889 0.650 1.863 0.00 0.00 +0.251 C BRANCH 39 40 ATOM 40 C LIG 1 -4.136 1.475 1.647 0.00 0.00 +0.324 C ATOM 41 O LIG 1 -4.227 2.527 1.035 0.00 0.00 -0.249 OA BRANCH 40 42 ATOM 42 O LIG 1 -5.224 0.947 2.245 0.00 0.00 -0.479 OA ATOM 43 H LIG 1 -5.949 1.558 1.989 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 26 39 ENDBRANCH 7 26 TORSDOF 13