REMARK Name = BDB011047 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.901 -0.511 0.186 0.00 0.00 +0.145 A ATOM 2 N LIG 1 0.521 -0.566 0.417 0.00 0.00 -0.322 N ATOM 3 C LIG 1 0.101 -1.860 0.124 0.00 0.00 +0.114 A ATOM 4 C LIG 1 1.206 -2.450 -0.463 0.00 0.00 +0.183 A ATOM 5 N LIG 1 1.234 -3.688 -0.976 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 0.070 -4.321 -0.867 0.00 0.00 +0.202 A ATOM 7 N LIG 1 -1.066 -3.861 -0.294 0.00 0.00 -0.222 NA ATOM 8 C LIG 1 -1.066 -2.615 0.235 0.00 0.00 +0.102 A ATOM 9 N LIG 1 2.275 -1.622 -0.432 0.00 0.00 -0.210 NA ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 2.898 0.635 0.453 0.00 0.00 +0.129 C ATOM 11 C LIG 1 2.610 1.593 1.643 0.00 0.00 +0.025 C ATOM 12 C LIG 1 2.449 0.921 3.014 0.00 0.00 +0.011 C ATOM 13 C LIG 1 3.704 2.682 1.779 0.00 0.00 +0.006 C ATOM 14 C LIG 1 4.240 3.207 0.449 0.00 0.00 +0.000 C ATOM 15 C LIG 1 3.284 2.938 -0.699 0.00 0.00 +0.003 C ATOM 16 C LIG 1 3.033 1.440 -0.881 0.00 0.00 +0.043 C BRANCH 10 18 ATOM 17 C LIG 1 4.412 -1.094 1.395 0.00 0.00 +0.195 C ATOM 18 O LIG 1 4.240 0.105 0.657 0.00 0.00 -0.369 OA ENDBRANCH 10 18 ENDBRANCH 1 10 BRANCH 6 19 ATOM 19 C LIG 1 -0.012 -5.695 -1.413 0.00 0.00 +0.220 A ATOM 20 N LIG 1 -1.165 -6.376 -1.300 0.00 0.00 -0.269 N ATOM 21 H LIG 1 -2.019 -6.065 -0.869 0.00 0.00 +0.174 HD ATOM 22 C LIG 1 -0.967 -7.573 -1.867 0.00 0.00 +0.440 A ATOM 23 O LIG 1 -1.793 -8.467 -1.953 0.00 0.00 -0.221 OA ATOM 24 O LIG 1 0.322 -7.625 -2.336 0.00 0.00 -0.295 OA ATOM 25 N LIG 1 0.919 -6.362 -2.014 0.00 0.00 -0.051 NA ENDBRANCH 6 19 BRANCH 8 26 ATOM 26 C LIG 1 -2.294 -2.218 0.898 0.00 0.00 +0.022 A ATOM 27 C LIG 1 -3.480 -2.015 0.179 0.00 0.00 +0.033 A ATOM 28 C LIG 1 -4.639 -1.634 0.849 0.00 0.00 +0.060 A ATOM 29 CL LIG 1 -6.092 -1.354 -0.018 0.00 0.00 -0.082 Cl ATOM 30 C LIG 1 -4.587 -1.474 2.224 0.00 0.00 +0.130 A ATOM 31 N LIG 1 -3.467 -1.675 2.960 0.00 0.00 -0.261 NA ATOM 32 C LIG 1 -2.359 -2.059 2.284 0.00 0.00 +0.120 A ENDBRANCH 8 26 BRANCH 2 33 ATOM 33 C LIG 1 -0.361 0.514 0.833 0.00 0.00 +0.127 C BRANCH 33 34 ATOM 34 C LIG 1 -0.615 1.620 -0.209 0.00 0.00 +0.009 C ATOM 35 C LIG 1 -1.326 2.808 0.471 0.00 0.00 +0.005 C ATOM 36 C LIG 1 -2.021 3.698 -0.552 0.00 0.00 +0.003 C ATOM 37 C LIG 1 -3.151 2.944 -1.273 0.00 0.00 -0.014 C ATOM 38 C LIG 1 -3.407 3.564 -2.648 0.00 0.00 +0.007 C ATOM 39 C LIG 1 -2.875 1.434 -1.378 0.00 0.00 +0.003 C ATOM 40 C LIG 1 -1.384 1.121 -1.451 0.00 0.00 +0.005 C ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 6