REMARK Name = BDB013477 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.079 1.333 0.259 0.00 0.00 +0.060 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.507 2.813 0.200 0.00 0.00 -0.034 A ATOM 3 C LIG 1 -0.737 3.846 -0.409 0.00 0.00 -0.017 A ATOM 4 C LIG 1 0.620 3.619 -1.014 0.00 0.00 +0.046 C ATOM 5 C LIG 1 -1.278 5.154 -0.390 0.00 0.00 +0.116 A ATOM 6 N LIG 1 -0.758 6.332 -0.871 0.00 0.00 -0.129 NA ATOM 7 N LIG 1 -1.625 7.304 -0.627 0.00 0.00 -0.065 NA ATOM 8 N LIG 1 -2.682 6.752 -0.007 0.00 0.00 -0.247 N ATOM 9 C LIG 1 -3.787 7.586 0.378 0.00 0.00 +0.175 C ATOM 10 C LIG 1 -2.518 5.406 0.183 0.00 0.00 +0.089 A ATOM 11 C LIG 1 -3.296 4.417 0.777 0.00 0.00 +0.030 A ATOM 12 C LIG 1 -2.763 3.126 0.774 0.00 0.00 +0.007 A ENDBRANCH 1 2 BRANCH 1 17 ATOM 13 C LIG 1 4.103 0.569 2.925 0.00 0.00 +0.044 C ATOM 14 C LIG 1 2.796 0.733 2.200 0.00 0.00 -0.046 A ATOM 15 C LIG 1 2.606 0.278 0.881 0.00 0.00 -0.028 A ATOM 16 C LIG 1 1.358 0.483 0.252 0.00 0.00 +0.009 A ATOM 17 C LIG 1 0.291 1.115 0.906 0.00 0.00 -0.039 A ATOM 18 C LIG 1 0.498 1.543 2.226 0.00 0.00 +0.004 A ATOM 19 C LIG 1 1.729 1.358 2.860 0.00 0.00 +0.004 A BRANCH 15 20 ATOM 20 C LIG 1 3.698 -0.409 0.078 0.00 0.00 +0.144 C BRANCH 20 21 ATOM 21 N LIG 1 3.270 -1.740 -0.414 0.00 0.00 -0.171 NA ATOM 22 S LIG 1 3.784 -2.160 -1.965 0.00 0.00 +0.063 S ATOM 23 O LIG 1 3.446 -1.043 -2.826 0.00 0.00 -0.153 OA ATOM 24 O LIG 1 3.280 -3.487 -2.261 0.00 0.00 -0.153 OA ATOM 25 C LIG 1 5.564 -2.268 -1.915 0.00 0.00 +0.126 A ATOM 26 C LIG 1 6.316 -2.568 -0.756 0.00 0.00 +0.056 A ATOM 27 C LIG 1 7.720 -2.513 -0.915 0.00 0.00 +0.025 A ATOM 28 C LIG 1 8.342 -2.199 -2.131 0.00 0.00 +0.002 A ATOM 29 C LIG 1 7.576 -1.918 -3.249 0.00 0.00 +0.002 A ATOM 30 N LIG 1 5.773 -2.881 0.492 0.00 0.00 -0.330 N ATOM 31 C LIG 1 6.600 -2.921 1.694 0.00 0.00 +0.129 C ATOM 32 C LIG 1 4.554 -3.703 0.529 0.00 0.00 +0.122 C ATOM 33 C LIG 1 6.192 -1.950 -3.141 0.00 0.00 +0.030 A ATOM 34 C LIG 1 3.304 -2.818 0.608 0.00 0.00 +0.128 C ENDBRANCH 20 21 ENDBRANCH 15 20 ENDBRANCH 1 17 BRANCH 1 35 ATOM 35 C LIG 1 -1.306 0.624 -1.089 0.00 0.00 +0.133 C BRANCH 35 36 ATOM 36 C LIG 1 -2.755 0.622 -1.506 0.00 0.00 +0.308 C ATOM 37 O LIG 1 -3.171 1.101 -2.551 0.00 0.00 -0.251 OA BRANCH 36 38 ATOM 38 O LIG 1 -3.517 -0.028 -0.583 0.00 0.00 -0.464 OA BRANCH 38 39 ATOM 39 C LIG 1 -4.904 -0.153 -0.937 0.00 0.00 +0.239 C BRANCH 39 40 ATOM 40 C LIG 1 -5.678 -0.864 0.197 0.00 0.00 +0.012 C ATOM 41 C LIG 1 -7.162 -0.963 -0.202 0.00 0.00 +0.015 C ATOM 42 C LIG 1 -5.578 -0.024 1.489 0.00 0.00 +0.015 C BRANCH 40 43 ATOM 43 C LIG 1 -5.086 -2.272 0.497 0.00 0.00 +0.093 C BRANCH 43 44 ATOM 44 N LIG 1 -5.138 -3.175 -0.667 0.00 0.00 -0.308 NA ATOM 45 C LIG 1 -3.797 -3.610 -1.065 0.00 0.00 +0.104 C ATOM 46 C LIG 1 -5.980 -4.344 -0.403 0.00 0.00 +0.104 C ENDBRANCH 43 44 ENDBRANCH 40 43 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 11