REMARK Name = BDB031719 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.332 2.361 -0.477 0.00 0.00 -0.041 A ATOM 2 C LIG 1 1.856 2.110 0.824 0.00 0.00 +0.031 A ATOM 3 C LIG 1 0.594 1.526 0.977 0.00 0.00 +0.068 A ATOM 4 C LIG 1 -0.229 1.199 -0.092 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -1.407 0.640 0.500 0.00 0.00 +0.153 A ATOM 6 N LIG 1 -1.301 0.607 1.831 0.00 0.00 -0.157 NA ATOM 7 C LIG 1 0.230 1.468 -1.395 0.00 0.00 +0.014 A ATOM 8 N LIG 1 -0.107 1.152 2.088 0.00 0.00 -0.275 N ATOM 9 H LIG 1 0.180 1.236 3.056 0.00 0.00 +0.189 HD ATOM 10 C LIG 1 1.498 2.047 -1.563 0.00 0.00 +0.005 A ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 4.745 -1.369 0.973 0.00 0.00 +0.120 A ATOM 12 C LIG 1 4.395 -0.254 0.195 0.00 0.00 +0.052 A ATOM 13 C LIG 1 5.077 0.941 0.369 0.00 0.00 -0.007 A ATOM 14 C LIG 1 4.974 2.294 -0.275 0.00 0.00 +0.081 C ATOM 15 C LIG 1 3.691 2.989 -0.686 0.00 0.00 +0.040 C ATOM 16 C LIG 1 6.076 3.096 0.379 0.00 0.00 +0.228 C ATOM 17 N LIG 1 6.688 2.267 1.303 0.00 0.00 -0.284 N ATOM 18 H LIG 1 7.465 2.566 1.871 0.00 0.00 +0.155 HD ATOM 19 O LIG 1 6.353 4.256 0.124 0.00 0.00 -0.274 OA ATOM 20 C LIG 1 4.647 2.451 -1.732 0.00 0.00 +0.031 C ATOM 21 C LIG 1 6.117 0.993 1.309 0.00 0.00 +0.038 A ATOM 22 C LIG 1 6.490 -0.081 2.088 0.00 0.00 +0.027 A ATOM 23 C LIG 1 5.787 -1.277 1.913 0.00 0.00 +0.047 A BRANCH 11 25 ATOM 24 C LIG 1 4.268 -3.641 1.503 0.00 0.00 +0.277 C ATOM 25 O LIG 1 3.998 -2.487 0.717 0.00 0.00 -0.495 OA ENDBRANCH 11 25 ENDBRANCH 1 15 BRANCH 5 26 ATOM 26 N LIG 1 -2.438 0.190 -0.255 0.00 0.00 -0.281 N ATOM 27 H LIG 1 -2.374 0.301 -1.259 0.00 0.00 +0.155 HD BRANCH 26 28 ATOM 28 C LIG 1 -3.761 -0.144 0.129 0.00 0.00 +0.148 A ATOM 29 C LIG 1 -4.575 -0.837 -0.774 0.00 0.00 +0.121 A ATOM 30 CL LIG 1 -3.966 -1.258 -2.343 0.00 0.00 -0.076 Cl ATOM 31 C LIG 1 -5.860 -1.182 -0.349 0.00 0.00 +0.145 A ATOM 32 N LIG 1 -6.287 -0.887 0.896 0.00 0.00 -0.219 NA ATOM 33 C LIG 1 -5.436 -0.227 1.689 0.00 0.00 +0.225 A ATOM 34 N LIG 1 -4.206 0.168 1.361 0.00 0.00 -0.219 NA BRANCH 31 35 ATOM 35 N LIG 1 -6.763 -1.881 -1.194 0.00 0.00 -0.309 N ATOM 36 C LIG 1 -7.280 -1.330 -2.427 0.00 0.00 +0.139 C ATOM 37 C LIG 1 -8.475 -2.286 -2.256 0.00 0.00 +0.149 C ATOM 38 C LIG 1 -8.096 -2.251 -0.767 0.00 0.00 +0.139 C BRANCH 37 39 ATOM 39 O LIG 1 -8.386 -3.568 -2.925 0.00 0.00 -0.389 OA ATOM 40 H LIG 1 -7.514 -3.912 -2.658 0.00 0.00 +0.210 HD ENDBRANCH 37 39 ENDBRANCH 31 35 ENDBRANCH 26 28 ENDBRANCH 5 26 TORSDOF 6