REMARK Name = BDB052193 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.066 1.101 1.621 0.00 0.00 -0.027 A ATOM 2 C LIG 1 -1.222 2.149 1.221 0.00 0.00 +0.050 A ATOM 3 C LIG 1 -0.221 1.948 0.265 0.00 0.00 +0.121 A ATOM 4 C LIG 1 -0.049 0.679 -0.283 0.00 0.00 +0.045 A ATOM 5 C LIG 1 -0.878 -0.373 0.111 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -1.884 -0.164 1.051 0.00 0.00 +0.005 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -3.169 1.335 2.622 0.00 0.00 +0.147 C BRANCH 7 9 ATOM 8 C LIG 1 -5.315 0.414 1.876 0.00 0.00 +0.409 C ATOM 9 N LIG 1 -4.475 1.513 2.003 0.00 0.00 -0.252 N ATOM 10 O LIG 1 -5.054 -0.689 2.347 0.00 0.00 -0.226 OA BRANCH 8 11 ATOM 11 O LIG 1 -6.476 0.722 1.174 0.00 0.00 -0.411 OA BRANCH 11 16 ATOM 12 C LIG 1 -9.686 -3.712 -0.337 0.00 0.00 +0.044 C ATOM 13 C LIG 1 -8.848 -2.532 0.058 0.00 0.00 -0.050 A ATOM 14 C LIG 1 -7.761 -2.140 -0.736 0.00 0.00 +0.007 A ATOM 15 C LIG 1 -6.962 -1.061 -0.358 0.00 0.00 +0.047 A ATOM 16 C LIG 1 -7.242 -0.394 0.831 0.00 0.00 +0.133 A ATOM 17 C LIG 1 -8.315 -0.764 1.634 0.00 0.00 +0.047 A ATOM 18 C LIG 1 -9.112 -1.843 1.250 0.00 0.00 +0.007 A ENDBRANCH 11 16 ENDBRANCH 8 11 BRANCH 9 19 ATOM 19 C LIG 1 -4.739 2.759 1.283 0.00 0.00 +0.231 C BRANCH 19 20 ATOM 20 C LIG 1 -4.314 2.690 -0.179 0.00 0.00 +0.322 C ATOM 21 O LIG 1 -4.429 1.744 -0.943 0.00 0.00 -0.249 OA BRANCH 20 22 ATOM 22 O LIG 1 -3.793 3.857 -0.620 0.00 0.00 -0.480 OA ATOM 23 H LIG 1 -3.544 3.656 -1.550 0.00 0.00 +0.295 HD ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 9 19 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 3 24 ATOM 24 O LIG 1 0.512 3.063 -0.031 0.00 0.00 -0.486 OA BRANCH 24 25 ATOM 25 C LIG 1 1.434 2.997 -1.126 0.00 0.00 +0.288 C BRANCH 25 26 ATOM 26 C LIG 1 2.764 2.450 -0.741 0.00 0.00 +0.120 A ATOM 27 C LIG 1 3.669 2.935 0.180 0.00 0.00 +0.129 A ATOM 28 C LIG 1 3.691 4.084 1.099 0.00 0.00 +0.088 C ATOM 29 O LIG 1 4.750 2.099 0.188 0.00 0.00 -0.440 OA ATOM 30 C LIG 1 4.439 1.131 -0.729 0.00 0.00 +0.228 A ATOM 31 N LIG 1 3.270 1.305 -1.317 0.00 0.00 -0.210 NA BRANCH 30 32 ATOM 32 C LIG 1 5.411 0.058 -0.916 0.00 0.00 +0.037 A ATOM 33 C LIG 1 5.037 -1.105 -1.608 0.00 0.00 +0.013 A ATOM 34 C LIG 1 5.947 -2.150 -1.797 0.00 0.00 +0.004 A ATOM 35 C LIG 1 7.256 -2.059 -1.305 0.00 0.00 -0.045 A ATOM 36 C LIG 1 7.636 -0.890 -0.629 0.00 0.00 +0.004 A ATOM 37 C LIG 1 6.723 0.153 -0.432 0.00 0.00 +0.013 A BRANCH 35 38 ATOM 38 C LIG 1 8.226 -3.204 -1.536 0.00 0.00 +0.013 C ATOM 39 C LIG 1 9.281 -2.826 -2.579 0.00 0.00 +0.012 C ATOM 40 C LIG 1 8.889 -3.678 -0.239 0.00 0.00 +0.012 C ENDBRANCH 35 38 ENDBRANCH 30 32 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 3 24 TORSDOF 12