REMARK Name = BDB039529 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.691 1.548 0.288 0.00 0.00 -0.298 NA ATOM 2 C LIG 1 1.445 2.171 -0.172 0.00 0.00 +0.086 C ATOM 3 C LIG 1 0.608 1.273 -1.086 0.00 0.00 +0.030 C ATOM 4 C LIG 1 0.315 -0.102 -0.451 0.00 0.00 +0.036 C ATOM 5 C LIG 1 -0.894 -0.042 0.441 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -1.041 0.415 1.754 0.00 0.00 +0.008 A ATOM 7 C LIG 1 -2.313 0.417 2.341 0.00 0.00 +0.014 A ATOM 8 C LIG 1 -3.385 -0.028 1.579 0.00 0.00 +0.045 A ATOM 9 C LIG 1 -4.805 -0.115 1.939 0.00 0.00 +0.248 C ATOM 10 O LIG 1 -5.266 0.165 3.027 0.00 0.00 -0.270 OA ATOM 11 N LIG 1 -5.479 -0.562 0.811 0.00 0.00 -0.281 N ATOM 12 C LIG 1 -4.564 -0.905 -0.277 0.00 0.00 +0.148 C ATOM 13 C LIG 1 -3.251 -0.480 0.271 0.00 0.00 +0.024 A ATOM 14 C LIG 1 -2.001 -0.491 -0.281 0.00 0.00 +0.130 A ATOM 15 O LIG 1 -1.712 -0.905 -1.550 0.00 0.00 -0.490 OA ATOM 16 C LIG 1 -0.277 -1.069 -1.511 0.00 0.00 +0.240 C ATOM 17 C LIG 1 1.585 -0.713 0.161 0.00 0.00 +0.030 C ATOM 18 C LIG 1 2.421 0.279 0.973 0.00 0.00 +0.086 C ENDROOT BRANCH 11 19 ATOM 19 C LIG 1 -6.909 -0.878 0.813 0.00 0.00 +0.163 C ATOM 20 C LIG 1 -7.368 -1.635 -0.441 0.00 0.00 +0.240 C ATOM 21 O LIG 1 -7.072 -2.809 -0.658 0.00 0.00 -0.273 OA ATOM 22 N LIG 1 -8.009 -0.896 -1.408 0.00 0.00 -0.255 N ATOM 23 H LIG 1 -8.232 -1.392 -2.260 0.00 0.00 +0.158 HD ATOM 24 C LIG 1 -8.124 0.469 -1.473 0.00 0.00 +0.219 C ATOM 25 O LIG 1 -8.477 1.021 -2.511 0.00 0.00 -0.275 OA ATOM 26 C LIG 1 -7.724 1.245 -0.243 0.00 0.00 +0.098 C ATOM 27 C LIG 1 -7.779 0.370 1.000 0.00 0.00 +0.041 C ENDBRANCH 11 19 BRANCH 1 28 ATOM 28 C LIG 1 3.690 1.440 -0.788 0.00 0.00 +0.119 C BRANCH 28 29 ATOM 29 C LIG 1 5.086 1.121 -0.283 0.00 0.00 -0.031 A ATOM 30 C LIG 1 5.771 -0.007 -0.770 0.00 0.00 +0.033 A ATOM 31 C LIG 1 7.064 -0.251 -0.281 0.00 0.00 +0.069 A ATOM 32 C LIG 1 7.677 0.575 0.655 0.00 0.00 +0.020 A ATOM 33 C LIG 1 8.939 -0.016 0.881 0.00 0.00 +0.142 A ATOM 34 N LIG 1 9.129 -1.123 0.160 0.00 0.00 -0.179 NA ATOM 35 C LIG 1 6.992 1.703 1.135 0.00 0.00 +0.012 A ATOM 36 N LIG 1 7.983 -1.240 -0.541 0.00 0.00 -0.267 N ATOM 37 C LIG 1 7.820 -2.349 -1.449 0.00 0.00 +0.173 C ATOM 38 C LIG 1 5.702 1.964 0.656 0.00 0.00 +0.005 A ENDBRANCH 28 29 ENDBRANCH 1 28 TORSDOF 3