REMARK Name = BDB054636 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.592 -1.944 -0.486 0.00 0.00 +0.043 C ATOM 2 C LIG 1 -1.294 -1.836 0.343 0.00 0.00 +0.116 C ATOM 3 N LIG 1 -0.140 -1.544 -0.519 0.00 0.00 -0.285 N ATOM 4 C LIG 1 0.929 -0.846 0.024 0.00 0.00 +0.302 C ATOM 5 N LIG 1 1.932 -0.558 -0.871 0.00 0.00 -0.298 N ATOM 6 H LIG 1 1.583 -0.298 -1.780 0.00 0.00 +0.150 HD ATOM 7 O LIG 1 0.987 -0.505 1.203 0.00 0.00 -0.253 OA ATOM 8 C LIG 1 -0.121 -2.165 -1.843 0.00 0.00 +0.109 C ATOM 9 C LIG 1 -1.000 -3.404 -1.903 0.00 0.00 +0.019 C ATOM 10 C LIG 1 -2.446 -3.110 -1.503 0.00 0.00 +0.010 C ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -3.881 -2.101 0.393 0.00 0.00 +0.098 C BRANCH 11 12 ATOM 12 C LIG 1 -5.162 -2.221 -0.463 0.00 0.00 +0.021 A ATOM 13 C LIG 1 -6.136 -3.201 -0.214 0.00 0.00 +0.147 A ATOM 14 F LIG 1 -5.950 -4.074 0.796 0.00 0.00 -0.204 F ATOM 15 C LIG 1 -7.288 -3.320 -0.998 0.00 0.00 +0.076 A ATOM 16 CL LIG 1 -8.447 -4.556 -0.671 0.00 0.00 -0.081 Cl ATOM 17 C LIG 1 -7.510 -2.440 -2.050 0.00 0.00 +0.023 A ATOM 18 C LIG 1 -6.582 -1.439 -2.306 0.00 0.00 +0.002 A ATOM 19 C LIG 1 -5.425 -1.332 -1.522 0.00 0.00 +0.009 A ENDBRANCH 11 12 BRANCH 11 20 ATOM 20 O LIG 1 -3.637 -3.283 1.183 0.00 0.00 -0.384 OA ATOM 21 H LIG 1 -4.307 -3.958 0.998 0.00 0.00 +0.211 HD ENDBRANCH 11 20 BRANCH 11 22 ATOM 22 C LIG 1 -4.080 -0.977 1.453 0.00 0.00 +0.040 C BRANCH 22 23 ATOM 23 C LIG 1 -3.865 0.471 0.986 0.00 0.00 +0.005 C BRANCH 23 24 ATOM 24 C LIG 1 -4.127 1.540 2.058 0.00 0.00 +0.028 C BRANCH 24 25 ATOM 25 C LIG 1 -3.570 1.248 3.452 0.00 0.00 +0.159 C BRANCH 25 27 ATOM 26 C LIG 1 -1.244 1.685 3.213 0.00 0.00 +0.193 C ATOM 27 O LIG 1 -2.254 0.713 3.425 0.00 0.00 -0.383 OA ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 11 22 ENDBRANCH 1 11 BRANCH 5 28 ATOM 28 C LIG 1 3.112 0.177 -0.444 0.00 0.00 +0.124 C BRANCH 28 29 ATOM 29 C LIG 1 2.988 1.714 -0.628 0.00 0.00 +0.068 C BRANCH 29 30 ATOM 30 N LIG 1 1.632 2.204 -0.316 0.00 0.00 -0.326 NA ATOM 31 H LIG 1 1.654 3.194 -0.090 0.00 0.00 +0.119 HD ATOM 32 H LIG 1 1.306 1.723 0.528 0.00 0.00 +0.119 HD ENDBRANCH 29 30 BRANCH 29 33 ATOM 33 C LIG 1 4.026 2.482 0.219 0.00 0.00 +0.023 C BRANCH 33 34 ATOM 34 C LIG 1 5.496 2.059 0.010 0.00 0.00 -0.009 C ATOM 35 C LIG 1 5.974 2.303 -1.431 0.00 0.00 +0.003 C ATOM 36 C LIG 1 7.445 1.929 -1.609 0.00 0.00 +0.000 C ATOM 37 C LIG 1 8.343 2.639 -0.600 0.00 0.00 +0.000 C ATOM 38 C LIG 1 7.868 2.419 0.832 0.00 0.00 +0.000 C ATOM 39 C LIG 1 6.402 2.809 1.003 0.00 0.00 +0.003 C ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 5 28 TORSDOF 13