REMARK Name = BDB039406 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.435 -0.789 -4.920 0.00 0.00 +0.150 C ATOM 2 N LIG 1 -1.406 -1.000 -3.874 0.00 0.00 -0.335 N ATOM 3 C LIG 1 -1.091 -1.161 -2.548 0.00 0.00 +0.141 A ATOM 4 C LIG 1 -2.280 -1.341 -1.849 0.00 0.00 +0.023 A ATOM 5 C LIG 1 -2.206 -1.529 -0.453 0.00 0.00 -0.021 A ATOM 6 C LIG 1 -0.910 -1.521 0.100 0.00 0.00 +0.034 A ATOM 7 C LIG 1 0.219 -1.334 -0.705 0.00 0.00 +0.074 A ATOM 8 C LIG 1 -3.331 -1.275 -2.806 0.00 0.00 +0.029 A ATOM 9 N LIG 1 0.158 -1.143 -2.044 0.00 0.00 -0.229 NA ATOM 10 C LIG 1 -2.764 -1.068 -4.046 0.00 0.00 +0.088 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 1.586 -1.315 -0.138 0.00 0.00 +0.001 A ATOM 12 C LIG 1 2.546 -0.406 -0.637 0.00 0.00 +0.016 A ATOM 13 C LIG 1 3.822 -0.394 -0.097 0.00 0.00 -0.017 A ATOM 14 C LIG 1 4.992 0.466 -0.438 0.00 0.00 +0.144 C ATOM 15 N LIG 1 6.033 -0.046 0.444 0.00 0.00 -0.282 N ATOM 16 C LIG 1 5.555 -1.033 1.296 0.00 0.00 +0.248 C ATOM 17 O LIG 1 6.149 -1.612 2.185 0.00 0.00 -0.270 OA ATOM 18 C LIG 1 4.157 -1.273 0.926 0.00 0.00 +0.042 A ATOM 19 C LIG 1 3.262 -2.184 1.446 0.00 0.00 +0.014 A ATOM 20 C LIG 1 1.972 -2.201 0.902 0.00 0.00 +0.011 A BRANCH 15 21 ATOM 21 C LIG 1 7.321 0.610 0.657 0.00 0.00 +0.163 C ATOM 22 C LIG 1 7.138 2.033 1.213 0.00 0.00 +0.240 C ATOM 23 O LIG 1 6.343 2.320 2.106 0.00 0.00 -0.273 OA ATOM 24 N LIG 1 7.893 3.014 0.623 0.00 0.00 -0.255 N ATOM 25 H LIG 1 7.769 3.931 1.034 0.00 0.00 +0.158 HD ATOM 26 C LIG 1 8.125 3.067 -0.725 0.00 0.00 +0.219 C ATOM 27 O LIG 1 8.304 4.141 -1.293 0.00 0.00 -0.275 OA ATOM 28 C LIG 1 8.023 1.767 -1.484 0.00 0.00 +0.098 C ATOM 29 C LIG 1 8.230 0.570 -0.572 0.00 0.00 +0.041 C ENDBRANCH 15 21 ENDBRANCH 7 11 BRANCH 5 30 ATOM 30 C LIG 1 -3.414 -1.743 0.431 0.00 0.00 +0.120 C BRANCH 30 31 ATOM 31 N LIG 1 -4.310 -0.585 0.475 0.00 0.00 -0.295 NA ATOM 32 C LIG 1 -5.620 -0.934 1.046 0.00 0.00 +0.103 C ATOM 33 C LIG 1 -6.532 0.308 1.171 0.00 0.00 +0.071 C ATOM 34 N LIG 1 -5.951 1.445 1.917 0.00 0.00 -0.297 NA ATOM 35 C LIG 1 -6.804 1.731 3.070 0.00 0.00 +0.085 C ATOM 36 C LIG 1 -8.178 1.280 2.610 0.00 0.00 +0.017 C ATOM 37 C LIG 1 -4.548 1.222 2.279 0.00 0.00 +0.100 C ATOM 38 C LIG 1 -7.863 0.001 1.857 0.00 0.00 +0.021 C ATOM 39 C LIG 1 -3.716 0.602 1.128 0.00 0.00 +0.100 C ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 4