REMARK Name = BDB056804 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.643 0.155 1.301 0.00 0.00 +0.096 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.196 -1.360 1.326 0.00 0.00 +0.043 C ATOM 3 C LIG 1 0.904 -1.755 0.319 0.00 0.00 +0.114 C ATOM 4 N LIG 1 2.259 -1.406 0.734 0.00 0.00 -0.301 N ATOM 5 C LIG 1 3.187 -1.084 -0.253 0.00 0.00 +0.219 C ATOM 6 O LIG 1 2.912 -1.201 -1.449 0.00 0.00 -0.275 OA ATOM 7 C LIG 1 2.578 -1.569 2.150 0.00 0.00 +0.108 C ATOM 8 C LIG 1 1.565 -2.454 2.866 0.00 0.00 +0.019 C ATOM 9 C LIG 1 0.157 -1.874 2.749 0.00 0.00 +0.010 C BRANCH 5 10 ATOM 10 C LIG 1 4.564 -0.593 0.198 0.00 0.00 +0.079 C ATOM 11 C LIG 1 4.496 0.722 1.005 0.00 0.00 +0.045 C ATOM 12 C LIG 1 5.361 1.727 0.255 0.00 0.00 +0.132 C ATOM 13 C LIG 1 6.373 0.856 -0.498 0.00 0.00 +0.080 C ATOM 14 C LIG 1 5.506 -0.301 -0.986 0.00 0.00 +0.033 C BRANCH 13 15 ATOM 15 N LIG 1 7.003 1.573 -1.605 0.00 0.00 -0.325 NA ATOM 16 H LIG 1 7.642 2.279 -1.236 0.00 0.00 +0.119 HD ATOM 17 H LIG 1 7.575 0.926 -2.148 0.00 0.00 +0.119 HD ENDBRANCH 13 15 BRANCH 12 18 ATOM 18 O LIG 1 4.548 2.450 -0.669 0.00 0.00 -0.390 OA ATOM 19 H LIG 1 5.107 2.553 -1.468 0.00 0.00 +0.210 HD ENDBRANCH 12 18 ENDBRANCH 5 10 ENDBRANCH 1 2 BRANCH 1 21 ATOM 20 C LIG 1 -3.294 -0.027 1.514 0.00 0.00 +0.006 A ATOM 21 C LIG 1 -2.010 0.305 2.056 0.00 0.00 -0.007 A ATOM 22 C LIG 1 -1.966 0.782 3.394 0.00 0.00 +0.007 A ATOM 23 C LIG 1 -3.109 0.939 4.175 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -4.347 0.617 3.649 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -4.441 0.139 2.341 0.00 0.00 +0.049 A ATOM 26 CL LIG 1 -6.043 -0.247 1.786 0.00 0.00 -0.083 Cl BRANCH 20 29 ATOM 27 C LIG 1 -3.637 -2.371 -1.464 0.00 0.00 -0.047 A ATOM 28 C LIG 1 -3.432 -1.895 -0.160 0.00 0.00 +0.012 A ATOM 29 C LIG 1 -3.497 -0.524 0.136 0.00 0.00 -0.016 A ATOM 30 C LIG 1 -3.842 0.362 -0.900 0.00 0.00 +0.008 A ATOM 31 C LIG 1 -4.057 -0.100 -2.199 0.00 0.00 +0.001 A ATOM 32 C LIG 1 -3.949 -1.460 -2.480 0.00 0.00 +0.003 A BRANCH 27 34 ATOM 33 C LIG 1 -4.906 -4.532 -1.541 0.00 0.00 +0.009 C ATOM 34 C LIG 1 -3.565 -3.848 -1.756 0.00 0.00 +0.032 C ENDBRANCH 27 34 ENDBRANCH 20 29 ENDBRANCH 1 21 BRANCH 1 35 ATOM 35 O LIG 1 0.356 0.904 2.021 0.00 0.00 -0.384 OA ATOM 36 H LIG 1 0.124 1.846 1.931 0.00 0.00 +0.211 HD ENDBRANCH 1 35 BRANCH 1 37 ATOM 37 C LIG 1 -0.716 0.777 -0.124 0.00 0.00 +0.041 C BRANCH 37 38 ATOM 38 C LIG 1 0.537 1.510 -0.637 0.00 0.00 +0.022 C BRANCH 38 39 ATOM 39 C LIG 1 0.558 1.647 -2.160 0.00 0.00 +0.107 C BRANCH 39 40 ATOM 40 N LIG 1 -0.680 2.160 -2.704 0.00 0.00 -0.281 N ATOM 41 H LIG 1 -1.371 1.518 -3.065 0.00 0.00 +0.152 HD ATOM 42 C LIG 1 -1.069 3.458 -2.597 0.00 0.00 +0.400 C ATOM 43 O LIG 1 -0.418 4.362 -2.099 0.00 0.00 -0.226 OA BRANCH 42 44 ATOM 44 O LIG 1 -2.317 3.583 -3.115 0.00 0.00 -0.454 OA ATOM 45 C LIG 1 -2.834 4.912 -3.053 0.00 0.00 +0.282 C ENDBRANCH 42 44 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 1 37 TORSDOF 13