REMARK Name = BDB039442 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.707 1.807 -0.479 0.00 0.00 -0.330 N ATOM 2 C LIG 1 -2.941 0.813 0.076 0.00 0.00 +0.142 A ATOM 3 C LIG 1 -3.791 -0.224 0.446 0.00 0.00 +0.023 A ATOM 4 C LIG 1 -3.220 -1.366 1.042 0.00 0.00 -0.021 A ATOM 5 C LIG 1 -1.821 -1.342 1.205 0.00 0.00 +0.034 A ATOM 6 C LIG 1 -1.065 -0.235 0.803 0.00 0.00 +0.074 A ATOM 7 C LIG 1 -5.108 0.179 0.085 0.00 0.00 +0.029 A ATOM 8 N LIG 1 -1.605 0.864 0.226 0.00 0.00 -0.229 NA ATOM 9 C LIG 1 -5.028 1.435 -0.478 0.00 0.00 +0.088 A ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 0.406 -0.186 0.969 0.00 0.00 +0.001 A ATOM 11 C LIG 1 1.208 0.453 -0.004 0.00 0.00 +0.016 A ATOM 12 C LIG 1 2.583 0.497 0.161 0.00 0.00 -0.017 A ATOM 13 C LIG 1 3.630 1.087 -0.720 0.00 0.00 +0.144 C ATOM 14 N LIG 1 4.848 0.885 0.052 0.00 0.00 -0.282 N ATOM 15 C LIG 1 4.622 0.114 1.183 0.00 0.00 +0.248 C ATOM 16 O LIG 1 5.435 -0.346 1.962 0.00 0.00 -0.270 OA ATOM 17 C LIG 1 3.172 -0.083 1.278 0.00 0.00 +0.042 A ATOM 18 C LIG 1 2.439 -0.717 2.259 0.00 0.00 +0.014 A ATOM 19 C LIG 1 1.050 -0.760 2.099 0.00 0.00 +0.011 A BRANCH 14 20 ATOM 20 C LIG 1 6.164 1.129 -0.529 0.00 0.00 +0.163 C ATOM 21 C LIG 1 6.696 -0.123 -1.243 0.00 0.00 +0.240 C ATOM 22 O LIG 1 5.972 -0.955 -1.788 0.00 0.00 -0.273 OA ATOM 23 N LIG 1 8.065 -0.218 -1.352 0.00 0.00 -0.255 N ATOM 24 H LIG 1 8.413 -1.025 -1.851 0.00 0.00 +0.158 HD ATOM 25 C LIG 1 9.008 0.696 -0.955 0.00 0.00 +0.219 C ATOM 26 O LIG 1 10.194 0.543 -1.234 0.00 0.00 -0.275 OA ATOM 27 C LIG 1 8.501 1.931 -0.246 0.00 0.00 +0.098 C ATOM 28 C LIG 1 7.191 1.654 0.473 0.00 0.00 +0.041 C ENDBRANCH 14 20 ENDBRANCH 6 10 BRANCH 1 29 ATOM 29 C LIG 1 -3.188 3.054 -1.004 0.00 0.00 +0.151 C BRANCH 29 30 ATOM 30 C LIG 1 -2.817 4.043 0.097 0.00 0.00 +0.181 C BRANCH 30 32 ATOM 31 C LIG 1 -3.518 6.174 -0.692 0.00 0.00 +0.194 C ATOM 32 O LIG 1 -2.420 5.304 -0.450 0.00 0.00 -0.381 OA ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 1 29 BRANCH 4 33 ATOM 33 C LIG 1 -4.020 -2.570 1.483 0.00 0.00 +0.120 C BRANCH 33 34 ATOM 34 N LIG 1 -4.499 -3.378 0.360 0.00 0.00 -0.298 NA ATOM 35 C LIG 1 -5.393 -4.449 0.798 0.00 0.00 +0.085 C ATOM 36 C LIG 1 -5.482 -5.341 -0.429 0.00 0.00 +0.017 C ATOM 37 C LIG 1 -4.174 -5.114 -1.179 0.00 0.00 +0.017 C ATOM 38 C LIG 1 -3.429 -4.057 -0.375 0.00 0.00 +0.085 C ENDBRANCH 33 34 ENDBRANCH 4 33 TORSDOF 7