REMARK Name = BDB053588 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.257 0.315 0.382 0.00 0.00 +0.096 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.183 -0.258 0.643 0.00 0.00 +0.043 C ATOM 3 C LIG 1 1.290 0.390 -0.204 0.00 0.00 +0.114 C ATOM 4 N LIG 1 2.571 -0.317 -0.072 0.00 0.00 -0.301 N ATOM 5 C LIG 1 3.393 -0.396 -1.195 0.00 0.00 +0.219 C ATOM 6 O LIG 1 3.093 0.170 -2.247 0.00 0.00 -0.275 OA ATOM 7 C LIG 1 2.830 -0.980 1.207 0.00 0.00 +0.108 C ATOM 8 C LIG 1 2.098 -0.302 2.357 0.00 0.00 +0.019 C ATOM 9 C LIG 1 0.585 -0.256 2.138 0.00 0.00 +0.010 C BRANCH 5 10 ATOM 10 C LIG 1 4.701 -1.177 -1.057 0.00 0.00 +0.079 C ATOM 11 C LIG 1 5.775 -0.338 -0.332 0.00 0.00 +0.045 C ATOM 12 C LIG 1 6.925 -0.175 -1.322 0.00 0.00 +0.132 C ATOM 13 C LIG 1 6.827 -1.443 -2.183 0.00 0.00 +0.080 C ATOM 14 C LIG 1 5.322 -1.571 -2.409 0.00 0.00 +0.033 C BRANCH 13 15 ATOM 15 N LIG 1 7.562 -1.367 -3.444 0.00 0.00 -0.325 NA ATOM 16 H LIG 1 7.225 -0.526 -3.927 0.00 0.00 +0.119 HD ATOM 17 H LIG 1 8.539 -1.152 -3.245 0.00 0.00 +0.119 HD ENDBRANCH 13 15 BRANCH 12 18 ATOM 18 O LIG 1 6.732 0.985 -2.131 0.00 0.00 -0.390 OA ATOM 19 H LIG 1 6.613 1.748 -1.542 0.00 0.00 +0.210 HD ENDBRANCH 12 18 ENDBRANCH 5 10 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 C LIG 1 -1.808 -0.236 -0.969 0.00 0.00 -0.007 A ATOM 21 C LIG 1 -2.453 -1.508 -1.122 0.00 0.00 +0.006 A ATOM 22 C LIG 1 -2.877 -1.905 -2.421 0.00 0.00 +0.049 A ATOM 23 CL LIG 1 -3.669 -3.425 -2.712 0.00 0.00 -0.083 Cl ATOM 24 C LIG 1 -2.673 -1.098 -3.541 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -2.032 0.120 -3.401 0.00 0.00 +0.002 A ATOM 26 C LIG 1 -1.605 0.537 -2.140 0.00 0.00 +0.007 A BRANCH 21 27 ATOM 27 C LIG 1 -2.693 -2.437 0.003 0.00 0.00 -0.016 A ATOM 28 C LIG 1 -3.945 -2.476 0.646 0.00 0.00 +0.012 A ATOM 29 C LIG 1 -4.193 -3.363 1.704 0.00 0.00 -0.050 A ATOM 30 C LIG 1 -5.542 -3.404 2.358 0.00 0.00 +0.044 C ATOM 31 C LIG 1 -3.188 -4.251 2.096 0.00 0.00 +0.003 A ATOM 32 C LIG 1 -1.951 -4.245 1.452 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -1.709 -3.350 0.410 0.00 0.00 +0.008 A ENDBRANCH 21 27 ENDBRANCH 1 20 BRANCH 1 34 ATOM 34 O LIG 1 -2.083 -0.099 1.479 0.00 0.00 -0.384 OA ATOM 35 H LIG 1 -3.000 -0.152 1.167 0.00 0.00 +0.211 HD ENDBRANCH 1 34 BRANCH 1 36 ATOM 36 C LIG 1 -1.270 1.875 0.493 0.00 0.00 +0.041 C BRANCH 36 37 ATOM 37 C LIG 1 -2.672 2.508 0.424 0.00 0.00 +0.022 C BRANCH 37 38 ATOM 38 C LIG 1 -2.589 4.030 0.498 0.00 0.00 +0.104 C BRANCH 38 41 ATOM 39 C LIG 1 -5.472 6.473 0.541 0.00 0.00 +0.109 C ATOM 40 C LIG 1 -4.084 5.951 0.797 0.00 0.00 +0.210 C ATOM 41 N LIG 1 -3.904 4.633 0.433 0.00 0.00 -0.316 N ATOM 42 H LIG 1 -4.580 4.230 -0.203 0.00 0.00 +0.149 HD ATOM 43 O LIG 1 -3.201 6.654 1.276 0.00 0.00 -0.276 OA ENDBRANCH 38 41 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 1 36 TORSDOF 11