REMARK Name = BDB020874 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.845 -1.611 -1.952 0.00 0.00 +0.088 C ATOM 2 C LIG 1 -1.403 -0.273 -1.327 0.00 0.00 +0.112 C ATOM 3 C LIG 1 0.050 0.029 -1.697 0.00 0.00 +0.122 C ATOM 4 N LIG 1 0.981 -1.013 -1.255 0.00 0.00 -0.299 N ATOM 5 C LIG 1 2.303 -0.806 -0.871 0.00 0.00 +0.233 C ATOM 6 O LIG 1 3.029 -1.747 -0.525 0.00 0.00 -0.274 OA ATOM 7 C LIG 1 0.469 -2.385 -1.191 0.00 0.00 +0.109 C ATOM 8 C LIG 1 -0.704 -2.625 -2.131 0.00 0.00 +0.042 C ENDROOT BRANCH 1 10 ATOM 9 C LIG 1 -4.001 -2.890 -1.933 0.00 0.00 +0.269 C ATOM 10 N LIG 1 -2.995 -2.198 -1.282 0.00 0.00 -0.306 N ATOM 11 H LIG 1 -2.965 -2.307 -0.264 0.00 0.00 +0.149 HD ATOM 12 O LIG 1 -4.051 -2.951 -3.161 0.00 0.00 -0.268 OA BRANCH 9 16 ATOM 13 C LIG 1 -8.027 -5.488 0.286 0.00 0.00 +0.053 C ATOM 14 C LIG 1 -6.802 -4.698 0.002 0.00 0.00 +0.007 A ATOM 15 S LIG 1 -6.314 -4.378 -1.611 0.00 0.00 -0.068 S ATOM 16 C LIG 1 -4.961 -3.510 -1.021 0.00 0.00 +0.163 A ATOM 17 N LIG 1 -4.849 -3.444 0.295 0.00 0.00 -0.242 NA ATOM 18 C LIG 1 -5.900 -4.126 0.877 0.00 0.00 +0.122 A ENDBRANCH 9 16 ENDBRANCH 1 10 BRANCH 2 19 ATOM 19 C LIG 1 -1.569 -0.195 0.190 0.00 0.00 +0.220 C ATOM 20 N LIG 1 -1.553 1.091 0.692 0.00 0.00 -0.311 N ATOM 21 H LIG 1 -1.710 1.858 0.053 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 -1.701 -1.187 0.901 0.00 0.00 -0.275 OA BRANCH 20 23 ATOM 23 C LIG 1 -1.895 1.345 2.076 0.00 0.00 +0.139 C BRANCH 23 24 ATOM 24 C LIG 1 -3.378 1.583 2.217 0.00 0.00 -0.030 A ATOM 25 C LIG 1 -3.897 2.888 2.138 0.00 0.00 +0.016 A ATOM 26 C LIG 1 -5.290 3.099 2.228 0.00 0.00 +0.018 A ATOM 27 C LIG 1 -6.124 1.991 2.393 0.00 0.00 +0.048 A ATOM 28 N LIG 1 -7.418 2.459 2.454 0.00 0.00 -0.359 N ATOM 29 H LIG 1 -8.233 1.874 2.580 0.00 0.00 +0.165 HD ATOM 30 C LIG 1 -7.433 3.823 2.332 0.00 0.00 +0.103 A ATOM 31 C LIG 1 -5.636 0.682 2.468 0.00 0.00 +0.026 A ATOM 32 C LIG 1 -6.133 4.245 2.184 0.00 0.00 +0.066 A ATOM 33 CL LIG 1 -5.612 5.852 1.988 0.00 0.00 -0.081 Cl ATOM 34 C LIG 1 -4.253 0.500 2.374 0.00 0.00 +0.007 A ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 2 19 BRANCH 5 35 ATOM 35 C LIG 1 2.869 0.641 -0.866 0.00 0.00 +0.141 C BRANCH 35 36 ATOM 36 N LIG 1 4.340 0.609 -1.077 0.00 0.00 -0.303 NA ATOM 37 H LIG 1 4.679 -0.183 -0.519 0.00 0.00 +0.123 HD BRANCH 36 38 ATOM 38 C LIG 1 4.719 0.358 -2.477 0.00 0.00 +0.054 C ATOM 39 C LIG 1 6.152 -0.206 -2.505 0.00 0.00 +0.019 C ATOM 40 C LIG 1 6.639 -0.436 -3.933 0.00 0.00 +0.002 C ATOM 41 C LIG 1 6.541 0.833 -4.772 0.00 0.00 +0.000 C ATOM 42 C LIG 1 5.135 1.422 -4.738 0.00 0.00 +0.002 C ATOM 43 C LIG 1 4.650 1.651 -3.307 0.00 0.00 +0.019 C ENDBRANCH 36 38 ENDBRANCH 35 36 BRANCH 35 44 ATOM 44 C LIG 1 2.517 1.380 0.447 0.00 0.00 +0.031 C BRANCH 44 45 ATOM 45 C LIG 1 2.781 0.662 1.795 0.00 0.00 -0.009 C ATOM 46 C LIG 1 2.116 1.444 2.953 0.00 0.00 +0.003 C ATOM 47 C LIG 1 3.088 2.386 3.653 0.00 0.00 +0.000 C ATOM 48 C LIG 1 4.255 1.626 4.282 0.00 0.00 +0.000 C ATOM 49 C LIG 1 4.588 0.323 3.555 0.00 0.00 +0.000 C ATOM 50 C LIG 1 4.278 0.416 2.064 0.00 0.00 +0.003 C ENDBRANCH 44 45 ENDBRANCH 35 44 ENDBRANCH 5 35 TORSDOF 10