REMARK Name = BDB052223 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.793 -1.392 -0.521 0.00 0.00 +0.065 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 2.439 -0.811 -1.234 0.00 0.00 +0.121 A ATOM 3 C LIG 1 1.537 0.239 -1.416 0.00 0.00 +0.046 A ATOM 4 C LIG 1 0.172 0.056 -1.184 0.00 0.00 +0.007 A ATOM 5 C LIG 1 -0.314 -1.188 -0.762 0.00 0.00 -0.045 A ATOM 6 C LIG 1 0.594 -2.237 -0.582 0.00 0.00 +0.007 A ATOM 7 C LIG 1 1.961 -2.051 -0.817 0.00 0.00 +0.046 A BRANCH 2 8 ATOM 8 O LIG 1 3.742 -0.496 -1.500 0.00 0.00 -0.492 OA BRANCH 8 9 ATOM 9 C LIG 1 4.715 -1.528 -1.300 0.00 0.00 +0.235 C BRANCH 9 10 ATOM 10 C LIG 1 6.099 -0.968 -1.624 0.00 0.00 +0.100 C BRANCH 10 13 ATOM 11 C LIG 1 5.502 2.271 -0.892 0.00 0.00 +0.088 C ATOM 12 C LIG 1 6.354 1.239 -0.280 0.00 0.00 +0.126 A ATOM 13 C LIG 1 6.621 -0.088 -0.543 0.00 0.00 +0.086 A ATOM 14 N LIG 1 7.509 -0.572 0.392 0.00 0.00 -0.214 NA ATOM 15 C LIG 1 7.747 0.461 1.181 0.00 0.00 +0.228 A ATOM 16 O LIG 1 7.071 1.599 0.826 0.00 0.00 -0.440 OA BRANCH 15 17 ATOM 17 C LIG 1 8.614 0.545 2.353 0.00 0.00 +0.037 A ATOM 18 C LIG 1 9.335 -0.586 2.765 0.00 0.00 +0.013 A ATOM 19 C LIG 1 10.172 -0.536 3.883 0.00 0.00 +0.001 A ATOM 20 C LIG 1 10.300 0.649 4.604 0.00 0.00 +0.000 A ATOM 21 C LIG 1 9.591 1.782 4.210 0.00 0.00 +0.001 A ATOM 22 C LIG 1 8.754 1.731 3.091 0.00 0.00 +0.013 A ENDBRANCH 15 17 ENDBRANCH 10 13 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 2 8 ENDBRANCH 1 5 BRANCH 1 23 ATOM 23 C LIG 1 -2.578 -1.689 -1.817 0.00 0.00 +0.170 C BRANCH 23 24 ATOM 24 N LIG 1 -4.004 -1.228 -1.819 0.00 0.00 -0.287 NA ATOM 25 C LIG 1 -4.769 -1.572 -0.605 0.00 0.00 +0.102 C ATOM 26 C LIG 1 -6.277 -1.266 -0.778 0.00 0.00 +0.125 C ATOM 27 N LIG 1 -6.511 0.027 -1.477 0.00 0.00 -0.174 NA ATOM 28 C LIG 1 -5.342 0.932 -1.501 0.00 0.00 +0.125 C ATOM 29 C LIG 1 -4.122 0.216 -2.129 0.00 0.00 +0.102 C BRANCH 27 30 ATOM 30 S LIG 1 -8.052 0.711 -1.360 0.00 0.00 +0.061 S ATOM 31 O LIG 1 -9.022 -0.361 -1.430 0.00 0.00 -0.153 OA ATOM 32 O LIG 1 -8.113 1.843 -2.259 0.00 0.00 -0.153 OA BRANCH 30 33 ATOM 33 C LIG 1 -8.087 1.358 0.302 0.00 0.00 +0.106 A ATOM 34 C LIG 1 -7.623 2.657 0.546 0.00 0.00 +0.031 A ATOM 35 C LIG 1 -7.676 3.173 1.841 0.00 0.00 +0.040 A ATOM 36 C LIG 1 -8.203 2.397 2.870 0.00 0.00 +0.124 A ATOM 37 F LIG 1 -8.251 2.896 4.111 0.00 0.00 -0.205 F ATOM 38 C LIG 1 -8.689 1.115 2.628 0.00 0.00 +0.040 A ATOM 39 C LIG 1 -8.641 0.592 1.335 0.00 0.00 +0.031 A ENDBRANCH 30 33 ENDBRANCH 27 30 ENDBRANCH 23 24 BRANCH 23 40 ATOM 40 C LIG 1 -2.584 -3.203 -2.139 0.00 0.00 +0.322 C ATOM 41 O LIG 1 -1.736 -4.018 -1.813 0.00 0.00 -0.249 OA BRANCH 40 42 ATOM 42 O LIG 1 -3.678 -3.547 -2.876 0.00 0.00 -0.480 OA ATOM 43 H LIG 1 -4.234 -2.735 -2.959 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 23 40 ENDBRANCH 1 23 TORSDOF 12