REMARK Name = BDB025031 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.578 -0.063 -1.149 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.822 -0.543 -0.065 0.00 0.00 -0.234 N ATOM 3 C LIG 1 5.390 -1.577 0.835 0.00 0.00 +0.082 C ATOM 4 C LIG 1 6.527 -1.002 1.700 0.00 0.00 +0.028 C ATOM 5 C LIG 1 4.381 -2.236 1.789 0.00 0.00 +0.027 C ATOM 6 C LIG 1 3.055 -2.454 1.099 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.544 -1.109 0.674 0.00 0.00 +0.002 A ATOM 8 C LIG 1 1.183 -0.759 0.797 0.00 0.00 +0.096 A ATOM 9 N LIG 1 0.144 -1.496 1.302 0.00 0.00 -0.214 NA ATOM 10 C LIG 1 -0.939 -0.761 1.153 0.00 0.00 +0.204 A ATOM 11 N LIG 1 -0.615 0.493 0.666 0.00 0.00 -0.308 N ATOM 12 C LIG 1 0.739 0.483 0.370 0.00 0.00 +0.071 A ATOM 13 C LIG 1 1.599 1.424 -0.202 0.00 0.00 +0.030 A ATOM 14 C LIG 1 2.946 1.063 -0.335 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.437 -0.182 0.088 0.00 0.00 +0.045 A ATOM 16 O LIG 1 5.212 0.753 -1.988 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.459 1.679 0.529 0.00 0.00 +0.091 C ATOM 18 C LIG 1 -2.179 1.736 -0.829 0.00 0.00 +0.040 C ATOM 19 C LIG 1 -3.007 3.015 -1.021 0.00 0.00 +0.100 C ATOM 20 C LIG 1 -3.906 3.307 0.185 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -3.150 3.274 1.512 0.00 0.00 +0.003 C ATOM 22 C LIG 1 -2.416 1.949 1.702 0.00 0.00 +0.025 C BRANCH 19 23 ATOM 23 C LIG 1 -2.126 4.205 -1.346 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -0.919 4.288 -1.202 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -2.826 5.242 -1.848 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -2.148 5.928 -2.025 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 7.614 -0.215 -2.320 0.00 0.00 +0.282 C ATOM 28 O LIG 1 6.814 -0.648 -1.219 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 N LIG 1 -2.220 -1.130 1.455 0.00 0.00 -0.274 N ATOM 30 C LIG 1 -2.299 -2.156 2.511 0.00 0.00 +0.138 C BRANCH 29 31 ATOM 31 C LIG 1 -3.120 -1.501 0.403 0.00 0.00 +0.036 A ATOM 32 C LIG 1 -2.674 -1.996 -0.832 0.00 0.00 +0.024 A ATOM 33 C LIG 1 -3.582 -2.332 -1.842 0.00 0.00 +0.005 A ATOM 34 C LIG 1 -4.958 -2.189 -1.637 0.00 0.00 -0.050 A ATOM 35 C LIG 1 -5.928 -2.518 -2.733 0.00 0.00 +0.044 C ATOM 36 C LIG 1 -5.412 -1.684 -0.415 0.00 0.00 +0.005 A ATOM 37 C LIG 1 -4.503 -1.351 0.594 0.00 0.00 +0.024 A ENDBRANCH 29 31 ENDBRANCH 10 29 TORSDOF 6