REMARK Name = BDB048532 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.217 -0.455 -0.040 0.00 0.00 -0.016 A ATOM 2 C LIG 1 1.097 0.341 -0.345 0.00 0.00 +0.033 A ATOM 3 C LIG 1 -0.188 -0.043 0.045 0.00 0.00 +0.055 A ATOM 4 C LIG 1 -0.390 -1.253 0.748 0.00 0.00 +0.051 A ATOM 5 C LIG 1 0.721 -2.045 1.058 0.00 0.00 +0.025 A ATOM 6 C LIG 1 2.005 -1.649 0.669 0.00 0.00 +0.010 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -1.711 -1.610 1.117 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -1.938 -1.607 2.586 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -2.222 -3.021 3.138 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -3.386 -3.683 2.507 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -3.337 -5.126 2.723 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -3.494 -3.342 1.071 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -2.186 -2.832 0.426 0.00 0.00 +0.120 C ENDBRANCH 4 7 BRANCH 1 17 ATOM 14 C LIG 1 6.191 0.742 -1.227 0.00 0.00 +0.033 A ATOM 15 C LIG 1 5.330 1.646 -0.598 0.00 0.00 +0.024 A ATOM 16 C LIG 1 4.040 1.258 -0.213 0.00 0.00 +0.010 A ATOM 17 C LIG 1 3.574 -0.044 -0.446 0.00 0.00 -0.018 A ATOM 18 C LIG 1 4.447 -0.940 -1.082 0.00 0.00 +0.010 A ATOM 19 C LIG 1 5.739 -0.554 -1.467 0.00 0.00 +0.024 A BRANCH 14 22 ATOM 20 C LIG 1 9.717 1.350 -2.422 0.00 0.00 +0.109 C ATOM 21 C LIG 1 8.492 0.501 -2.189 0.00 0.00 +0.214 C ATOM 22 N LIG 1 7.471 1.212 -1.585 0.00 0.00 -0.286 N ATOM 23 H LIG 1 7.661 2.181 -1.362 0.00 0.00 +0.155 HD ATOM 24 O LIG 1 8.485 -0.684 -2.500 0.00 0.00 -0.276 OA ENDBRANCH 14 22 ENDBRANCH 1 17 BRANCH 3 25 ATOM 25 N LIG 1 -1.352 0.710 -0.212 0.00 0.00 -0.280 N ATOM 26 H LIG 1 -2.182 0.259 0.170 0.00 0.00 +0.155 HD ATOM 27 C LIG 1 -1.466 1.932 -0.830 0.00 0.00 +0.250 C ATOM 28 O LIG 1 -0.564 2.600 -1.319 0.00 0.00 -0.270 OA BRANCH 27 29 ATOM 29 C LIG 1 -2.857 2.435 -0.969 0.00 0.00 +0.057 A ATOM 30 C LIG 1 -3.774 2.517 0.094 0.00 0.00 +0.059 A ATOM 31 CL LIG 1 -3.314 2.078 1.709 0.00 0.00 -0.082 Cl ATOM 32 C LIG 1 -5.072 3.010 -0.134 0.00 0.00 +0.006 A ATOM 33 C LIG 1 -6.087 3.143 0.966 0.00 0.00 +0.048 C ATOM 34 C LIG 1 -5.412 3.415 -1.433 0.00 0.00 +0.148 A ATOM 35 F LIG 1 -6.641 3.906 -1.668 0.00 0.00 -0.203 F ATOM 36 C LIG 1 -4.520 3.316 -2.510 0.00 0.00 +0.061 A ATOM 37 C LIG 1 -3.227 2.867 -2.255 0.00 0.00 +0.040 A BRANCH 36 38 ATOM 38 N LIG 1 -4.844 3.854 -3.764 0.00 0.00 -0.356 N ATOM 39 H LIG 1 -4.336 3.458 -4.548 0.00 0.00 +0.142 HD ATOM 40 H LIG 1 -5.846 3.922 -3.926 0.00 0.00 +0.142 HD ENDBRANCH 36 38 ENDBRANCH 27 29 ENDBRANCH 3 25 TORSDOF 6