REMARK Name = BDB020883 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.236 -0.406 1.468 0.00 0.00 +0.233 C ATOM 2 N LIG 1 -0.920 0.068 1.521 0.00 0.00 -0.299 N ATOM 3 C LIG 1 -0.306 0.851 0.445 0.00 0.00 +0.122 C ATOM 4 C LIG 1 0.907 1.657 0.914 0.00 0.00 +0.112 C ATOM 5 C LIG 1 1.936 0.770 1.642 0.00 0.00 +0.089 C ATOM 6 C LIG 1 1.212 0.070 2.802 0.00 0.00 +0.042 C ATOM 7 C LIG 1 0.013 -0.735 2.315 0.00 0.00 +0.109 C ATOM 8 O LIG 1 -2.606 -1.337 2.196 0.00 0.00 -0.274 OA ENDROOT BRANCH 5 9 ATOM 9 N LIG 1 2.603 -0.180 0.749 0.00 0.00 -0.296 N ATOM 10 H LIG 1 2.800 0.209 -0.170 0.00 0.00 +0.151 HD ATOM 11 C LIG 1 3.677 -0.925 1.177 0.00 0.00 +0.302 C ATOM 12 N LIG 1 4.246 -1.715 0.193 0.00 0.00 -0.286 N ATOM 13 C LIG 1 3.658 -1.946 -1.132 0.00 0.00 +0.110 C ATOM 14 C LIG 1 4.051 -3.302 -1.721 0.00 0.00 +0.026 C ATOM 15 C LIG 1 5.558 -3.470 -1.784 0.00 0.00 -0.026 C ATOM 16 C LIG 1 6.217 -3.610 -3.142 0.00 0.00 +0.007 C ATOM 17 C LIG 1 6.090 -4.809 -2.253 0.00 0.00 +0.007 C ATOM 18 C LIG 1 6.326 -2.724 -0.708 0.00 0.00 +0.026 C ATOM 19 C LIG 1 5.458 -2.464 0.524 0.00 0.00 +0.110 C ATOM 20 O LIG 1 4.091 -0.888 2.331 0.00 0.00 -0.253 OA ENDBRANCH 5 9 BRANCH 4 21 ATOM 21 C LIG 1 1.498 2.403 -0.274 0.00 0.00 +0.220 C ATOM 22 N LIG 1 0.776 3.512 -0.657 0.00 0.00 -0.310 N ATOM 23 H LIG 1 0.073 3.883 -0.031 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 2.498 2.016 -0.873 0.00 0.00 -0.275 OA BRANCH 22 25 ATOM 25 C LIG 1 1.250 4.404 -1.693 0.00 0.00 +0.146 C BRANCH 25 26 ATOM 26 C LIG 1 1.943 5.552 -1.034 0.00 0.00 +0.007 A ATOM 27 S LIG 1 1.110 7.022 -0.747 0.00 0.00 -0.100 S ATOM 28 C LIG 1 2.483 7.734 -0.020 0.00 0.00 +0.045 A ATOM 29 C LIG 1 3.559 6.876 0.003 0.00 0.00 +0.008 A ATOM 30 C LIG 1 3.248 5.615 -0.583 0.00 0.00 +0.013 A ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 4 21 BRANCH 1 31 ATOM 31 C LIG 1 -3.304 0.278 0.576 0.00 0.00 +0.141 C BRANCH 31 32 ATOM 32 N LIG 1 -2.917 0.360 -0.854 0.00 0.00 -0.303 NA ATOM 33 H LIG 1 -3.441 1.123 -1.285 0.00 0.00 +0.123 HD BRANCH 32 34 ATOM 34 C LIG 1 -3.134 -0.839 -1.681 0.00 0.00 +0.054 C ATOM 35 C LIG 1 -2.362 -2.097 -1.251 0.00 0.00 +0.019 C ATOM 36 C LIG 1 -2.764 -3.354 -2.034 0.00 0.00 +0.002 C ATOM 37 C LIG 1 -3.560 -3.049 -3.295 0.00 0.00 +0.000 C ATOM 38 C LIG 1 -4.816 -2.232 -2.990 0.00 0.00 +0.002 C ATOM 39 C LIG 1 -4.618 -1.164 -1.908 0.00 0.00 +0.019 C ENDBRANCH 32 34 ENDBRANCH 31 32 BRANCH 31 40 ATOM 40 C LIG 1 -3.639 1.688 1.115 0.00 0.00 +0.028 C BRANCH 40 41 ATOM 41 C LIG 1 -4.120 1.732 2.573 0.00 0.00 +0.003 C BRANCH 41 42 ATOM 42 C LIG 1 -5.418 0.958 2.816 0.00 0.00 +0.015 C BRANCH 42 43 ATOM 43 C LIG 1 -5.924 1.165 4.244 0.00 0.00 +0.077 C BRANCH 43 44 ATOM 44 N LIG 1 -7.157 0.422 4.476 0.00 0.00 -0.330 NA ATOM 45 H LIG 1 -6.979 -0.575 4.345 0.00 0.00 +0.118 HD ATOM 46 H LIG 1 -7.851 0.676 3.775 0.00 0.00 +0.118 HD ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 31 40 ENDBRANCH 1 31 TORSDOF 12