REMARK Name = BDB039496 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.053 -0.076 0.138 0.00 0.00 +0.074 A ATOM 2 N LIG 1 -1.078 -1.146 -0.692 0.00 0.00 -0.229 NA ATOM 3 C LIG 1 -2.275 -1.759 -0.777 0.00 0.00 +0.142 A ATOM 4 C LIG 1 -3.445 -1.418 -0.102 0.00 0.00 +0.023 A ATOM 5 C LIG 1 -4.443 -2.348 -0.515 0.00 0.00 +0.029 A ATOM 6 C LIG 1 -3.867 -3.218 -1.415 0.00 0.00 +0.089 A ATOM 7 C LIG 1 -3.401 -0.316 0.774 0.00 0.00 -0.021 A ATOM 8 N LIG 1 -2.554 -2.849 -1.563 0.00 0.00 -0.324 N ATOM 9 C LIG 1 -2.162 0.347 0.875 0.00 0.00 +0.034 A ENDROOT BRANCH 1 16 ATOM 10 N LIG 1 4.878 1.190 0.251 0.00 0.00 -0.282 N ATOM 11 C LIG 1 4.115 2.336 0.427 0.00 0.00 +0.248 C ATOM 12 O LIG 1 4.502 3.475 0.598 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 2.709 1.920 0.370 0.00 0.00 +0.042 A ATOM 14 C LIG 1 2.671 0.537 0.234 0.00 0.00 -0.017 A ATOM 15 C LIG 1 1.456 -0.124 0.157 0.00 0.00 +0.016 A ATOM 16 C LIG 1 0.254 0.617 0.220 0.00 0.00 +0.001 A ATOM 17 C LIG 1 0.338 2.030 0.351 0.00 0.00 +0.011 A ATOM 18 C LIG 1 1.568 2.692 0.432 0.00 0.00 +0.014 A ATOM 19 C LIG 1 4.058 -0.014 0.210 0.00 0.00 +0.144 C BRANCH 10 26 ATOM 20 O LIG 1 9.928 -0.538 1.490 0.00 0.00 -0.275 OA ATOM 21 C LIG 1 8.896 0.052 1.184 0.00 0.00 +0.219 C ATOM 22 N LIG 1 7.991 0.438 2.140 0.00 0.00 -0.255 N ATOM 23 H LIG 1 8.207 0.122 3.076 0.00 0.00 +0.158 HD ATOM 24 C LIG 1 6.661 0.719 1.921 0.00 0.00 +0.240 C ATOM 25 O LIG 1 5.844 0.591 2.829 0.00 0.00 -0.273 OA ATOM 26 C LIG 1 6.315 1.177 0.493 0.00 0.00 +0.163 C ATOM 27 C LIG 1 7.067 0.301 -0.504 0.00 0.00 +0.041 C ATOM 28 C LIG 1 8.562 0.409 -0.246 0.00 0.00 +0.098 C ENDBRANCH 10 26 ENDBRANCH 1 16 BRANCH 8 29 ATOM 29 C LIG 1 -1.553 -3.497 -2.433 0.00 0.00 +0.140 C ATOM 30 C LIG 1 -2.040 -3.745 -3.859 0.00 0.00 +0.187 C ATOM 31 O LIG 1 -2.128 -5.173 -3.625 0.00 0.00 -0.376 OA ATOM 32 C LIG 1 -1.521 -5.019 -2.318 0.00 0.00 +0.187 C ENDBRANCH 8 29 BRANCH 7 33 ATOM 33 C LIG 1 -4.581 0.174 1.582 0.00 0.00 +0.120 C BRANCH 33 34 ATOM 34 N LIG 1 -4.977 1.540 1.226 0.00 0.00 -0.295 NA ATOM 35 C LIG 1 -6.011 2.066 2.134 0.00 0.00 +0.121 C ATOM 36 C LIG 1 -6.799 3.082 1.308 0.00 0.00 +0.181 C ATOM 37 F LIG 1 -8.098 2.674 1.236 0.00 0.00 -0.244 F ATOM 38 C LIG 1 -6.196 3.018 -0.082 0.00 0.00 +0.053 C ATOM 39 C LIG 1 -5.561 1.639 -0.117 0.00 0.00 +0.087 C ENDBRANCH 33 34 ENDBRANCH 7 33 TORSDOF 5