REMARK Name = BDB010897 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.290 -0.399 0.907 0.00 0.00 +0.142 A ATOM 2 N LIG 1 -0.392 0.292 0.103 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.525 1.638 0.384 0.00 0.00 +0.114 A ATOM 4 C LIG 1 -1.427 1.673 1.437 0.00 0.00 +0.183 A ATOM 5 N LIG 1 -1.814 2.789 2.073 0.00 0.00 -0.202 NA ATOM 6 C LIG 1 -1.239 3.893 1.593 0.00 0.00 +0.220 A ATOM 7 N LIG 1 -0.370 3.974 0.562 0.00 0.00 -0.221 NA ATOM 8 C LIG 1 -0.008 2.842 -0.083 0.00 0.00 +0.102 A ATOM 9 N LIG 1 -1.895 0.433 1.734 0.00 0.00 -0.210 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -1.602 5.163 2.256 0.00 0.00 +0.287 A ATOM 11 O LIG 1 -1.008 6.277 1.752 0.00 0.00 -0.385 OA ATOM 12 C LIG 1 -1.499 7.286 2.520 0.00 0.00 +0.436 A ATOM 13 O LIG 1 -1.224 8.467 2.408 0.00 0.00 -0.221 OA ATOM 14 N LIG 1 -2.345 6.706 3.423 0.00 0.00 -0.208 N ATOM 15 H LIG 1 -2.870 7.195 4.136 0.00 0.00 +0.195 HD ATOM 16 N LIG 1 -2.411 5.360 3.255 0.00 0.00 -0.127 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 0.859 3.021 -1.233 0.00 0.00 +0.022 A ATOM 18 C LIG 1 0.395 2.844 -2.544 0.00 0.00 +0.033 A ATOM 19 C LIG 1 1.260 3.035 -3.618 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 0.715 2.796 -5.227 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 2.568 3.409 -3.356 0.00 0.00 +0.130 A ATOM 22 N LIG 1 3.053 3.607 -2.108 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 2.184 3.432 -1.083 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 C LIG 1 -1.547 -1.889 0.839 0.00 0.00 +0.187 C BRANCH 24 25 ATOM 25 C LIG 1 -2.929 -2.189 0.204 0.00 0.00 +0.025 C ATOM 26 C LIG 1 -3.030 -1.741 -1.261 0.00 0.00 +0.006 C ATOM 27 C LIG 1 -4.439 -1.937 -1.828 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -5.208 -3.089 -1.183 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -4.272 -4.194 -0.718 0.00 0.00 +0.000 C ATOM 30 C LIG 1 -3.270 -3.694 0.325 0.00 0.00 +0.006 C ENDBRANCH 24 25 BRANCH 24 32 ATOM 31 C LIG 1 -0.283 -2.526 2.775 0.00 0.00 +0.195 C ATOM 32 O LIG 1 -1.566 -2.401 2.182 0.00 0.00 -0.372 OA ENDBRANCH 24 32 ENDBRANCH 1 24 BRANCH 2 33 ATOM 33 C LIG 1 0.514 -0.327 -0.851 0.00 0.00 +0.127 C BRANCH 33 34 ATOM 34 C LIG 1 1.748 -0.994 -0.215 0.00 0.00 +0.009 C ATOM 35 C LIG 1 2.696 0.025 0.434 0.00 0.00 +0.005 C ATOM 36 C LIG 1 3.937 -0.649 1.017 0.00 0.00 +0.003 C ATOM 37 C LIG 1 4.682 -1.473 -0.039 0.00 0.00 -0.014 C ATOM 38 C LIG 1 5.889 -2.176 0.578 0.00 0.00 +0.007 C ATOM 39 C LIG 1 3.742 -2.488 -0.699 0.00 0.00 +0.003 C ATOM 40 C LIG 1 2.499 -1.815 -1.276 0.00 0.00 +0.005 C ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 7