REMARK Name = BDB011339 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.856 0.915 -0.001 0.00 0.00 +0.057 A ATOM 2 N LIG 1 -0.998 -0.064 -0.512 0.00 0.00 -0.338 N ATOM 3 C LIG 1 0.266 0.273 -0.122 0.00 0.00 +0.057 A ATOM 4 C LIG 1 1.630 -0.303 -0.255 0.00 0.00 +0.154 C ATOM 5 N LIG 1 2.399 0.754 0.468 0.00 0.00 -0.282 N ATOM 6 C LIG 1 1.582 1.809 0.937 0.00 0.00 +0.249 C ATOM 7 O LIG 1 1.924 2.846 1.479 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.245 1.446 0.571 0.00 0.00 +0.060 A ATOM 9 C LIG 1 -1.077 1.873 0.655 0.00 0.00 +0.041 A ENDROOT BRANCH 4 10 ATOM 10 C LIG 1 1.746 -1.674 0.388 0.00 0.00 -0.021 A ATOM 11 C LIG 1 1.970 -2.807 -0.414 0.00 0.00 +0.007 A ATOM 12 C LIG 1 2.058 -4.079 0.157 0.00 0.00 +0.020 A ATOM 13 C LIG 1 1.919 -4.232 1.535 0.00 0.00 +0.041 A ATOM 14 CL LIG 1 2.023 -5.800 2.235 0.00 0.00 -0.084 Cl ATOM 15 C LIG 1 1.694 -3.124 2.346 0.00 0.00 +0.020 A ATOM 16 C LIG 1 1.606 -1.852 1.776 0.00 0.00 +0.007 A ENDBRANCH 4 10 BRANCH 1 18 ATOM 17 C LIG 1 -4.182 0.258 0.695 0.00 0.00 +0.228 A ATOM 18 C LIG 1 -3.309 0.933 -0.135 0.00 0.00 +0.078 A ATOM 19 C LIG 1 -3.932 1.704 -1.087 0.00 0.00 +0.129 A ATOM 20 N LIG 1 -5.270 1.769 -1.252 0.00 0.00 -0.222 NA ATOM 21 C LIG 1 -6.042 1.054 -0.415 0.00 0.00 +0.220 A ATOM 22 N LIG 1 -5.525 0.292 0.562 0.00 0.00 -0.179 NA BRANCH 21 23 ATOM 23 N LIG 1 -7.429 1.124 -0.552 0.00 0.00 -0.306 N ATOM 24 C LIG 1 -8.154 0.013 0.041 0.00 0.00 +0.132 C ATOM 25 C LIG 1 -7.888 1.594 -1.849 0.00 0.00 +0.132 C ENDBRANCH 21 23 BRANCH 17 27 ATOM 26 C LIG 1 -4.606 -1.064 2.589 0.00 0.00 +0.279 C ATOM 27 O LIG 1 -3.635 -0.506 1.712 0.00 0.00 -0.479 OA ENDBRANCH 17 27 ENDBRANCH 1 18 BRANCH 5 28 ATOM 28 C LIG 1 3.836 0.992 0.292 0.00 0.00 +0.078 C ATOM 29 C LIG 1 4.115 1.819 -0.970 0.00 0.00 +0.025 C ATOM 30 C LIG 1 5.573 2.296 -1.042 0.00 0.00 +0.033 C ATOM 31 C LIG 1 6.567 1.391 -0.297 0.00 0.00 +0.118 C ATOM 32 C LIG 1 6.099 -0.063 -0.327 0.00 0.00 +0.033 C ATOM 33 C LIG 1 4.712 -0.271 0.300 0.00 0.00 +0.025 C BRANCH 31 34 ATOM 34 O LIG 1 6.676 1.768 1.079 0.00 0.00 -0.380 OA ATOM 35 C LIG 1 7.587 2.836 1.304 0.00 0.00 +0.194 C ENDBRANCH 31 34 ENDBRANCH 5 28 BRANCH 2 36 ATOM 36 C LIG 1 -1.317 -1.233 -1.332 0.00 0.00 +0.081 C ATOM 37 C LIG 1 -2.115 -0.910 -2.596 0.00 0.00 +0.030 C ATOM 38 C LIG 1 -1.954 -2.365 -0.531 0.00 0.00 +0.030 C ENDBRANCH 2 36 TORSDOF 7