REMARK Name = BDB023693 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.339 -0.161 -0.026 0.00 0.00 +0.109 C ATOM 2 N LIG 1 0.806 -0.905 -0.169 0.00 0.00 -0.316 N ATOM 3 H LIG 1 0.698 -1.920 -0.243 0.00 0.00 +0.148 HD ATOM 4 C LIG 1 1.831 -0.366 0.723 0.00 0.00 +0.134 C ATOM 5 C LIG 1 2.019 -1.312 1.911 0.00 0.00 +0.047 C ATOM 6 C LIG 1 1.090 0.925 1.189 0.00 0.00 +0.265 C ATOM 7 O LIG 1 1.550 1.787 1.926 0.00 0.00 -0.271 OA ATOM 8 N LIG 1 -0.213 0.914 0.706 0.00 0.00 -0.166 NA ENDROOT BRANCH 1 11 ATOM 9 C LIG 1 -3.284 -0.730 1.394 0.00 0.00 +0.227 C ATOM 10 N LIG 1 -2.472 -1.271 0.412 0.00 0.00 -0.289 N ATOM 11 C LIG 1 -1.695 -0.575 -0.620 0.00 0.00 +0.139 C ATOM 12 C LIG 1 -1.573 -1.605 -1.748 0.00 0.00 +0.062 C ATOM 13 C LIG 1 -1.595 -2.953 -1.025 0.00 0.00 +0.134 C ATOM 14 C LIG 1 -2.517 -2.706 0.167 0.00 0.00 +0.139 C ATOM 15 O LIG 1 -3.884 -1.483 2.167 0.00 0.00 -0.275 OA BRANCH 13 16 ATOM 16 O LIG 1 -0.277 -3.300 -0.587 0.00 0.00 -0.390 OA ATOM 17 H LIG 1 -0.338 -4.196 -0.204 0.00 0.00 +0.210 HD ENDBRANCH 13 16 BRANCH 9 18 ATOM 18 C LIG 1 -3.498 0.794 1.427 0.00 0.00 +0.146 C BRANCH 18 23 ATOM 19 C LIG 1 -7.726 1.225 -1.439 0.00 0.00 +0.069 C ATOM 20 C LIG 1 -6.407 1.349 -0.780 0.00 0.00 +0.081 A ATOM 21 N LIG 1 -5.539 2.287 -1.175 0.00 0.00 -0.083 NA ATOM 22 O LIG 1 -4.430 2.139 -0.364 0.00 0.00 -0.359 OA ATOM 23 C LIG 1 -4.630 1.105 0.499 0.00 0.00 +0.150 A ATOM 24 C LIG 1 -5.876 0.569 0.269 0.00 0.00 +0.071 A ENDBRANCH 18 23 BRANCH 18 25 ATOM 25 C LIG 1 -3.702 1.405 2.838 0.00 0.00 +0.002 C ATOM 26 C LIG 1 -2.462 1.182 3.712 0.00 0.00 +0.008 C ATOM 27 C LIG 1 -4.955 0.957 3.600 0.00 0.00 +0.008 C ENDBRANCH 18 25 ENDBRANCH 9 18 ENDBRANCH 1 11 BRANCH 4 28 ATOM 28 C LIG 1 3.138 -0.094 -0.011 0.00 0.00 -0.016 A ATOM 29 C LIG 1 3.390 -0.593 -1.300 0.00 0.00 +0.007 A ATOM 30 C LIG 1 4.608 -0.350 -1.947 0.00 0.00 +0.009 A ATOM 31 C LIG 1 5.624 0.391 -1.329 0.00 0.00 -0.016 A ATOM 32 C LIG 1 5.379 0.885 -0.041 0.00 0.00 +0.009 A ATOM 33 C LIG 1 4.160 0.646 0.607 0.00 0.00 +0.007 A BRANCH 31 34 ATOM 34 C LIG 1 6.902 0.640 -2.009 0.00 0.00 +0.000 A ATOM 35 C LIG 1 8.127 0.334 -1.413 0.00 0.00 +0.119 A ATOM 36 N LIG 1 9.340 0.536 -1.983 0.00 0.00 -0.263 NA ATOM 37 C LIG 1 9.342 1.074 -3.220 0.00 0.00 +0.111 A ATOM 38 C LIG 1 8.192 1.417 -3.909 0.00 0.00 +0.020 A ATOM 39 C LIG 1 6.962 1.195 -3.293 0.00 0.00 +0.011 A ENDBRANCH 31 34 ENDBRANCH 4 28 TORSDOF 7