REMARK Name = BDB022664 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.676 1.927 -1.028 0.00 0.00 +0.019 A ATOM 2 C LIG 1 -2.128 0.636 -0.836 0.00 0.00 +0.166 A ATOM 3 N LIG 1 -1.226 -0.181 -1.462 0.00 0.00 -0.183 N ATOM 4 C LIG 1 -1.409 -1.574 -1.462 0.00 0.00 +0.221 A ATOM 5 N LIG 1 -2.461 -2.055 -0.855 0.00 0.00 -0.181 NA ATOM 6 C LIG 1 -3.330 -1.195 -0.219 0.00 0.00 +0.220 A ATOM 7 N LIG 1 -0.211 0.484 -2.062 0.00 0.00 -0.170 NA ATOM 8 N LIG 1 -3.199 0.104 -0.198 0.00 0.00 -0.195 NA ATOM 9 C LIG 1 -0.492 1.765 -1.789 0.00 0.00 +0.141 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -1.462 3.834 0.578 0.00 0.00 +0.012 C ATOM 11 C LIG 1 -2.301 3.194 -0.529 0.00 0.00 +0.018 C ATOM 12 C LIG 1 -2.551 4.194 -1.659 0.00 0.00 +0.012 C ENDBRANCH 1 11 BRANCH 6 13 ATOM 13 N LIG 1 -4.378 -1.809 0.398 0.00 0.00 -0.310 N ATOM 14 H LIG 1 -4.493 -2.774 0.105 0.00 0.00 +0.149 HD BRANCH 13 15 ATOM 15 C LIG 1 -5.609 -1.124 0.764 0.00 0.00 +0.077 C ATOM 16 C LIG 1 -6.385 -1.970 1.783 0.00 0.00 +0.050 C ATOM 17 C LIG 1 -7.446 -2.845 1.123 0.00 0.00 +0.161 C ATOM 18 O LIG 1 -7.017 -3.253 -0.171 0.00 0.00 -0.380 OA ATOM 19 C LIG 1 -6.968 -2.164 -1.097 0.00 0.00 +0.161 C ATOM 20 C LIG 1 -6.465 -0.864 -0.473 0.00 0.00 +0.050 C ENDBRANCH 13 15 ENDBRANCH 6 13 BRANCH 4 21 ATOM 21 N LIG 1 -0.559 -2.465 -2.086 0.00 0.00 -0.309 N ATOM 22 H LIG 1 -0.829 -3.418 -1.870 0.00 0.00 +0.149 HD BRANCH 21 23 ATOM 23 C LIG 1 0.871 -2.304 -2.268 0.00 0.00 +0.141 C BRANCH 23 24 ATOM 24 C LIG 1 1.621 -2.412 -0.957 0.00 0.00 -0.009 A ATOM 25 C LIG 1 2.386 -1.361 -0.407 0.00 0.00 +0.038 A ATOM 26 C LIG 1 3.058 -1.573 0.806 0.00 0.00 +0.023 A ATOM 27 C LIG 1 3.017 -2.810 1.451 0.00 0.00 +0.002 A ATOM 28 C LIG 1 2.290 -3.855 0.900 0.00 0.00 +0.000 A ATOM 29 C LIG 1 1.595 -3.657 -0.290 0.00 0.00 +0.007 A BRANCH 25 30 ATOM 30 N LIG 1 2.399 -0.099 -1.038 0.00 0.00 -0.282 N ATOM 31 H LIG 1 1.554 0.157 -1.554 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 3.257 0.961 -0.929 0.00 0.00 +0.241 C ATOM 33 O LIG 1 2.907 2.090 -1.270 0.00 0.00 -0.271 OA BRANCH 32 34 ATOM 34 C LIG 1 4.655 0.691 -0.512 0.00 0.00 +0.064 C ATOM 35 C LIG 1 5.440 1.681 -0.058 0.00 0.00 -0.007 C BRANCH 35 36 ATOM 36 C LIG 1 6.870 1.491 0.357 0.00 0.00 +0.111 C BRANCH 36 37 ATOM 37 N LIG 1 7.057 1.700 1.801 0.00 0.00 -0.305 NA ATOM 38 C LIG 1 6.995 3.120 2.158 0.00 0.00 +0.104 C ATOM 39 C LIG 1 8.348 1.149 2.222 0.00 0.00 +0.104 C ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 32 34 ENDBRANCH 25 30 ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 4 21 TORSDOF 10