REMARK Name = BDB047814 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.198 1.130 -0.389 0.00 0.00 +0.250 C ATOM 2 N LIG 1 0.851 1.082 -0.131 0.00 0.00 -0.280 N ATOM 3 H LIG 1 0.396 0.182 0.021 0.00 0.00 +0.155 HD ATOM 4 O LIG 1 2.873 2.136 -0.576 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 3.241 -3.679 1.026 0.00 0.00 +0.048 C ATOM 6 C LIG 1 3.388 -2.493 0.111 0.00 0.00 +0.006 A ATOM 7 C LIG 1 2.703 -1.277 0.342 0.00 0.00 +0.059 A ATOM 8 CL LIG 1 1.696 -1.146 1.748 0.00 0.00 -0.082 Cl ATOM 9 C LIG 1 2.877 -0.186 -0.535 0.00 0.00 +0.058 A ATOM 10 C LIG 1 3.757 -0.296 -1.624 0.00 0.00 +0.050 A ATOM 11 C LIG 1 4.424 -1.501 -1.842 0.00 0.00 +0.162 A ATOM 12 C LIG 1 4.250 -2.586 -0.992 0.00 0.00 +0.158 A ATOM 13 F LIG 1 4.925 -3.725 -1.199 0.00 0.00 -0.203 F BRANCH 11 14 ATOM 14 N LIG 1 5.310 -1.628 -2.978 0.00 0.00 +0.059 N ATOM 15 O LIG 1 6.139 -0.725 -3.146 0.00 0.00 -0.126 OA ATOM 16 O LIG 1 5.150 -2.607 -3.718 0.00 0.00 -0.126 OA ENDBRANCH 11 14 ENDBRANCH 1 9 BRANCH 2 17 ATOM 17 C LIG 1 -0.061 2.152 -0.013 0.00 0.00 +0.057 A ATOM 18 C LIG 1 -1.400 1.777 0.275 0.00 0.00 +0.051 A ATOM 19 C LIG 1 -2.378 2.773 0.397 0.00 0.00 +0.027 A ATOM 20 C LIG 1 -2.041 4.119 0.241 0.00 0.00 +0.034 A ATOM 21 C LIG 1 -0.715 4.474 -0.041 0.00 0.00 +0.128 A ATOM 22 C LIG 1 0.281 3.496 -0.169 0.00 0.00 +0.058 A BRANCH 18 23 ATOM 23 N LIG 1 -1.692 0.399 0.435 0.00 0.00 -0.326 N ATOM 24 C LIG 1 -2.026 0.063 1.844 0.00 0.00 +0.120 C ATOM 25 C LIG 1 -2.571 -1.378 1.921 0.00 0.00 +0.103 C ATOM 26 N LIG 1 -3.853 -1.553 1.200 0.00 0.00 -0.302 NA ATOM 27 C LIG 1 -4.016 -2.938 0.768 0.00 0.00 +0.105 C ATOM 28 C LIG 1 -3.985 -0.602 0.076 0.00 0.00 +0.103 C ATOM 29 C LIG 1 -2.656 -0.136 -0.563 0.00 0.00 +0.120 C ENDBRANCH 18 23 BRANCH 21 30 ATOM 30 N LIG 1 -0.369 5.892 -0.204 0.00 0.00 +0.056 N ATOM 31 O LIG 1 -1.268 6.726 -0.019 0.00 0.00 -0.126 OA ATOM 32 O LIG 1 0.794 6.176 -0.520 0.00 0.00 -0.126 OA ENDBRANCH 21 30 ENDBRANCH 2 17 TORSDOF 5