REMARK Name = BDB041600 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.382 -0.515 -0.393 0.00 0.00 -0.248 N ATOM 2 C LIG 1 0.465 0.578 -0.317 0.00 0.00 +0.253 C ATOM 3 O LIG 1 0.259 1.731 0.010 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.789 0.110 -0.743 0.00 0.00 +0.044 A ATOM 5 C LIG 1 2.960 0.843 -0.847 0.00 0.00 +0.018 A ATOM 6 C LIG 1 4.120 0.185 -1.282 0.00 0.00 -0.031 A ATOM 7 C LIG 1 4.048 -1.186 -1.616 0.00 0.00 +0.032 A ATOM 8 C LIG 1 2.838 -1.896 -1.517 0.00 0.00 +0.094 A ATOM 9 C LIG 1 1.706 -1.243 -1.060 0.00 0.00 +0.007 A ATOM 10 C LIG 1 0.310 -1.723 -0.818 0.00 0.00 +0.153 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -3.665 -1.876 0.049 0.00 0.00 +0.121 A ATOM 12 N LIG 1 -2.360 -1.766 -0.237 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -1.756 -0.565 -0.090 0.00 0.00 +0.130 A ATOM 14 C LIG 1 -2.466 0.554 0.335 0.00 0.00 +0.048 A ATOM 15 C LIG 1 -3.840 0.476 0.640 0.00 0.00 -0.027 A ATOM 16 C LIG 1 -4.417 -0.795 0.491 0.00 0.00 +0.048 A BRANCH 15 17 ATOM 17 C LIG 1 -4.658 1.777 1.130 0.00 0.00 +0.056 C ATOM 18 C LIG 1 -6.067 1.607 1.808 0.00 0.00 +0.022 C ATOM 19 C LIG 1 -5.342 1.546 3.173 0.00 0.00 -0.012 C ATOM 20 C LIG 1 -6.055 2.186 4.347 0.00 0.00 +0.007 C ATOM 21 C LIG 1 -4.208 2.372 2.519 0.00 0.00 +0.022 C BRANCH 17 22 ATOM 22 C LIG 1 -4.705 2.861 -0.023 0.00 0.00 +0.144 A ATOM 23 N LIG 1 -5.203 2.713 -1.287 0.00 0.00 -0.320 N ATOM 24 C LIG 1 -5.808 1.549 -1.869 0.00 0.00 +0.151 C ATOM 25 C LIG 1 -5.018 3.909 -1.909 0.00 0.00 +0.224 A ATOM 26 N LIG 1 -4.451 4.750 -1.080 0.00 0.00 -0.138 NA ATOM 27 N LIG 1 -4.248 4.090 0.108 0.00 0.00 -0.134 NA ENDBRANCH 17 22 ENDBRANCH 15 17 BRANCH 11 28 ATOM 28 N LIG 1 -4.198 -3.154 -0.083 0.00 0.00 -0.329 N ATOM 29 H LIG 1 -3.425 -3.724 -0.424 0.00 0.00 +0.147 HD BRANCH 28 31 ATOM 30 C LIG 1 -6.559 -3.747 -0.047 0.00 0.00 +0.024 C ATOM 31 C LIG 1 -5.392 -3.293 -0.906 0.00 0.00 +0.099 C ENDBRANCH 28 31 ENDBRANCH 11 28 ENDBRANCH 1 13 BRANCH 8 32 ATOM 32 S LIG 1 2.821 -3.616 -1.951 0.00 0.00 -0.006 S ATOM 33 O LIG 1 1.602 -4.199 -1.427 0.00 0.00 -0.170 OA ATOM 34 O LIG 1 4.117 -4.159 -1.593 0.00 0.00 -0.170 OA ATOM 35 C LIG 1 2.695 -3.591 -3.720 0.00 0.00 +0.200 C ENDBRANCH 8 32 BRANCH 6 36 ATOM 36 C LIG 1 5.432 0.936 -1.392 0.00 0.00 +0.119 C BRANCH 36 37 ATOM 37 N LIG 1 6.288 0.950 -0.201 0.00 0.00 -0.298 NA ATOM 38 C LIG 1 6.793 -0.372 0.182 0.00 0.00 +0.088 C ATOM 39 C LIG 1 7.882 -0.273 1.266 0.00 0.00 +0.000 C ATOM 40 C LIG 1 9.174 0.336 0.714 0.00 0.00 +0.009 C ATOM 41 C LIG 1 7.356 0.515 2.474 0.00 0.00 +0.006 C ATOM 42 C LIG 1 6.729 1.844 2.058 0.00 0.00 +0.016 C ATOM 43 C LIG 1 5.701 1.657 0.940 0.00 0.00 +0.085 C ENDBRANCH 36 37 ENDBRANCH 6 36 TORSDOF 8