REMARK Name = BDB056820 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.998 0.532 -0.358 0.00 0.00 +0.096 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.215 1.907 -0.315 0.00 0.00 +0.043 C ATOM 3 C LIG 1 0.942 1.959 0.698 0.00 0.00 +0.114 C ATOM 4 N LIG 1 2.182 1.363 0.191 0.00 0.00 -0.301 N ATOM 5 C LIG 1 2.995 0.693 1.107 0.00 0.00 +0.219 C ATOM 6 O LIG 1 2.640 0.530 2.276 0.00 0.00 -0.275 OA ATOM 7 C LIG 1 2.647 1.887 -1.094 0.00 0.00 +0.108 C ATOM 8 C LIG 1 1.560 1.835 -2.163 0.00 0.00 +0.019 C ATOM 9 C LIG 1 0.262 2.465 -1.674 0.00 0.00 +0.010 C BRANCH 5 10 ATOM 10 C LIG 1 4.325 0.124 0.604 0.00 0.00 +0.077 C ATOM 11 C LIG 1 5.184 -0.490 1.728 0.00 0.00 +0.031 C ATOM 12 C LIG 1 5.769 -1.769 1.126 0.00 0.00 +0.054 C ATOM 13 C LIG 1 4.611 -2.278 0.274 0.00 0.00 +0.019 C ATOM 14 C LIG 1 4.110 -1.014 -0.411 0.00 0.00 +0.014 C BRANCH 12 15 ATOM 15 N LIG 1 6.191 -2.775 2.094 0.00 0.00 -0.316 NA ATOM 16 H LIG 1 5.417 -3.000 2.720 0.00 0.00 +0.122 HD ATOM 17 C LIG 1 7.334 -2.342 2.886 0.00 0.00 +0.101 C ENDBRANCH 12 15 ENDBRANCH 5 10 ENDBRANCH 1 2 BRANCH 1 19 ATOM 18 C LIG 1 -3.398 1.121 0.605 0.00 0.00 +0.006 A ATOM 19 C LIG 1 -2.090 0.555 0.761 0.00 0.00 -0.007 A ATOM 20 C LIG 1 -1.745 0.047 2.039 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -2.634 0.049 3.113 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.902 0.580 2.955 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -4.279 1.115 1.723 0.00 0.00 +0.049 A ATOM 24 CL LIG 1 -5.880 1.787 1.643 0.00 0.00 -0.083 Cl BRANCH 18 27 ATOM 25 C LIG 1 -4.053 3.626 -2.181 0.00 0.00 -0.047 A ATOM 26 C LIG 1 -3.581 3.049 -0.992 0.00 0.00 +0.012 A ATOM 27 C LIG 1 -3.878 1.718 -0.660 0.00 0.00 -0.016 A ATOM 28 C LIG 1 -4.699 0.981 -1.530 0.00 0.00 +0.008 A ATOM 29 C LIG 1 -5.179 1.546 -2.712 0.00 0.00 +0.001 A ATOM 30 C LIG 1 -4.856 2.862 -3.037 0.00 0.00 +0.003 A BRANCH 25 32 ATOM 31 C LIG 1 -4.747 6.017 -1.897 0.00 0.00 +0.009 C ATOM 32 C LIG 1 -3.735 5.061 -2.510 0.00 0.00 +0.032 C ENDBRANCH 25 32 ENDBRANCH 18 27 ENDBRANCH 1 19 BRANCH 1 33 ATOM 33 O LIG 1 -1.595 0.406 -1.656 0.00 0.00 -0.384 OA ATOM 34 H LIG 1 -2.386 -0.149 -1.569 0.00 0.00 +0.211 HD ENDBRANCH 1 33 BRANCH 1 35 ATOM 35 C LIG 1 -0.066 -0.718 -0.283 0.00 0.00 +0.041 C BRANCH 35 36 ATOM 36 C LIG 1 -0.781 -2.071 -0.451 0.00 0.00 +0.022 C BRANCH 36 37 ATOM 37 C LIG 1 0.203 -3.228 -0.288 0.00 0.00 +0.107 C BRANCH 37 38 ATOM 38 N LIG 1 -0.447 -4.505 -0.454 0.00 0.00 -0.281 N ATOM 39 H LIG 1 -0.522 -4.931 -1.367 0.00 0.00 +0.152 HD ATOM 40 C LIG 1 -1.146 -5.113 0.545 0.00 0.00 +0.400 C ATOM 41 O LIG 1 -1.249 -4.701 1.691 0.00 0.00 -0.226 OA BRANCH 40 42 ATOM 42 O LIG 1 -1.717 -6.241 0.059 0.00 0.00 -0.454 OA ATOM 43 C LIG 1 -2.485 -6.961 1.024 0.00 0.00 +0.282 C ENDBRANCH 40 42 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 12