REMARK Name = BDB042013 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.725 -0.690 -1.736 0.00 0.00 -0.296 NA ATOM 2 C LIG 1 -1.845 -1.566 -2.137 0.00 0.00 +0.100 C ATOM 3 C LIG 1 -3.207 -1.022 -1.659 0.00 0.00 +0.100 C ATOM 4 N LIG 1 -3.347 -1.021 -0.180 0.00 0.00 -0.289 NA ATOM 5 C LIG 1 -2.017 -0.826 0.452 0.00 0.00 +0.100 C ATOM 6 C LIG 1 -0.979 -0.078 -0.416 0.00 0.00 +0.100 C ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 0.541 -1.435 -1.788 0.00 0.00 +0.119 C BRANCH 7 15 ATOM 8 N LIG 1 5.833 1.165 -0.352 0.00 0.00 -0.282 N ATOM 9 C LIG 1 5.054 0.088 0.032 0.00 0.00 +0.248 C ATOM 10 O LIG 1 5.282 -0.743 0.887 0.00 0.00 -0.270 OA ATOM 11 C LIG 1 3.869 0.091 -0.833 0.00 0.00 +0.042 A ATOM 12 C LIG 1 4.011 1.121 -1.758 0.00 0.00 -0.018 A ATOM 13 C LIG 1 3.030 1.345 -2.706 0.00 0.00 +0.006 A ATOM 14 C LIG 1 1.905 0.511 -2.699 0.00 0.00 +0.005 A ATOM 15 C LIG 1 1.761 -0.535 -1.754 0.00 0.00 -0.033 A ATOM 16 C LIG 1 2.772 -0.751 -0.806 0.00 0.00 +0.018 A ATOM 17 C LIG 1 5.307 1.825 -1.540 0.00 0.00 +0.144 C BRANCH 8 24 ATOM 18 O LIG 1 9.052 -1.157 2.786 0.00 0.00 -0.275 OA ATOM 19 C LIG 1 8.473 -0.375 2.034 0.00 0.00 +0.219 C ATOM 20 N LIG 1 8.731 -0.385 0.689 0.00 0.00 -0.255 N ATOM 21 H LIG 1 9.360 -1.111 0.376 0.00 0.00 +0.158 HD ATOM 22 C LIG 1 8.151 0.369 -0.298 0.00 0.00 +0.240 C ATOM 23 O LIG 1 8.383 0.135 -1.485 0.00 0.00 -0.273 OA ATOM 24 C LIG 1 7.174 1.460 0.141 0.00 0.00 +0.163 C ATOM 25 C LIG 1 7.273 1.805 1.624 0.00 0.00 +0.041 C ATOM 26 C LIG 1 7.445 0.606 2.539 0.00 0.00 +0.098 C ENDBRANCH 8 24 ENDBRANCH 7 15 ENDBRANCH 1 7 BRANCH 4 27 ATOM 27 C LIG 1 -4.348 -0.012 0.272 0.00 0.00 +0.117 C BRANCH 27 28 ATOM 28 C LIG 1 -4.595 -0.033 1.788 0.00 0.00 -0.023 A ATOM 29 C LIG 1 -4.780 1.175 2.479 0.00 0.00 +0.043 A ATOM 30 C LIG 1 -5.026 1.167 3.849 0.00 0.00 +0.124 A ATOM 31 F LIG 1 -5.195 2.330 4.492 0.00 0.00 -0.205 F ATOM 32 C LIG 1 -5.100 -0.024 4.559 0.00 0.00 +0.038 A ATOM 33 C LIG 1 -4.928 -1.232 3.888 0.00 0.00 +0.003 A ATOM 34 C LIG 1 -4.681 -1.237 2.513 0.00 0.00 +0.006 A ENDBRANCH 27 28 BRANCH 27 35 ATOM 35 C LIG 1 -5.696 -0.122 -0.453 0.00 0.00 -0.023 A ATOM 36 C LIG 1 -6.392 -1.341 -0.531 0.00 0.00 +0.043 A ATOM 37 C LIG 1 -7.620 -1.405 -1.181 0.00 0.00 +0.124 A ATOM 38 F LIG 1 -8.267 -2.576 -1.252 0.00 0.00 -0.205 F ATOM 39 C LIG 1 -8.184 -0.276 -1.761 0.00 0.00 +0.038 A ATOM 40 C LIG 1 -7.511 0.941 -1.689 0.00 0.00 +0.003 A ATOM 41 C LIG 1 -6.276 1.018 -1.039 0.00 0.00 +0.006 A ENDBRANCH 27 35 ENDBRANCH 4 27 TORSDOF 6