REMARK Name = BDB039137 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.457 -2.824 1.423 0.00 0.00 +0.403 C ATOM 2 N LIG 1 5.120 -2.768 1.775 0.00 0.00 -0.263 N ATOM 3 C LIG 1 4.264 -1.683 1.302 0.00 0.00 +0.148 C ATOM 4 C LIG 1 2.795 -1.867 1.586 0.00 0.00 +0.001 A ATOM 5 C LIG 1 2.304 -2.992 2.288 0.00 0.00 -0.039 A ATOM 6 C LIG 1 0.931 -3.147 2.520 0.00 0.00 +0.006 A ATOM 7 C LIG 1 0.005 -2.191 2.094 0.00 0.00 +0.028 A ATOM 8 C LIG 1 0.501 -1.070 1.416 0.00 0.00 +0.069 A ATOM 9 N LIG 1 -0.098 0.050 0.864 0.00 0.00 -0.324 N ATOM 10 C LIG 1 0.903 0.831 0.311 0.00 0.00 +0.114 A ATOM 11 N LIG 1 2.082 0.267 0.489 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 3.266 -4.063 2.740 0.00 0.00 +0.054 C ATOM 13 C LIG 1 1.857 -0.902 1.163 0.00 0.00 +0.094 A ATOM 14 C LIG 1 4.670 -3.503 2.946 0.00 0.00 +0.116 C ATOM 15 O LIG 1 7.269 -3.589 1.931 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 0.715 2.142 -0.404 0.00 0.00 +0.055 C ATOM 17 C LIG 1 1.255 2.052 -1.841 0.00 0.00 +0.012 C ATOM 18 C LIG 1 1.131 3.387 -2.574 0.00 0.00 +0.015 C ATOM 19 C LIG 1 1.810 4.522 -1.803 0.00 0.00 +0.098 C ATOM 20 C LIG 1 1.280 4.609 -0.366 0.00 0.00 +0.015 C ATOM 21 C LIG 1 1.413 3.275 0.365 0.00 0.00 +0.012 C BRANCH 19 22 ATOM 22 C LIG 1 1.601 5.832 -2.529 0.00 0.00 +0.308 C ATOM 23 O LIG 1 0.831 6.728 -2.225 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 2.378 5.942 -3.623 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 2.149 6.821 -3.993 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 10 16 BRANCH 1 27 ATOM 26 C LIG 1 8.147 -1.959 0.050 0.00 0.00 +0.282 C ATOM 27 O LIG 1 6.776 -1.930 0.447 0.00 0.00 -0.454 OA ENDBRANCH 1 27 BRANCH 9 28 ATOM 28 C LIG 1 -1.542 0.311 0.891 0.00 0.00 +0.086 C ATOM 29 C LIG 1 -1.874 1.503 1.795 0.00 0.00 +0.031 C BRANCH 28 30 ATOM 30 C LIG 1 -2.154 0.411 -0.526 0.00 0.00 +0.028 C BRANCH 30 31 ATOM 31 C LIG 1 -3.450 -0.408 -0.711 0.00 0.00 -0.009 C ATOM 32 C LIG 1 -3.881 -0.409 -2.183 0.00 0.00 +0.006 C ATOM 33 C LIG 1 -5.086 -1.317 -2.436 0.00 0.00 +0.032 C ATOM 34 C LIG 1 -5.958 -1.560 -1.196 0.00 0.00 +0.118 C ATOM 35 C LIG 1 -5.993 -0.307 -0.321 0.00 0.00 +0.032 C ATOM 36 C LIG 1 -4.602 0.097 0.176 0.00 0.00 +0.006 C BRANCH 34 37 ATOM 37 O LIG 1 -7.264 -1.912 -1.658 0.00 0.00 -0.380 OA ATOM 38 C LIG 1 -8.047 -2.595 -0.689 0.00 0.00 +0.194 C ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 9 28 TORSDOF 8