REMARK Name = BDB010616 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.141 1.250 0.744 0.00 0.00 +0.201 A ATOM 2 N LIG 1 -0.552 0.021 0.499 0.00 0.00 -0.308 N ATOM 3 C LIG 1 -1.534 -0.820 0.015 0.00 0.00 +0.115 A ATOM 4 C LIG 1 -2.626 0.016 -0.161 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -3.799 -0.371 -0.685 0.00 0.00 -0.202 NA ATOM 6 C LIG 1 -3.818 -1.662 -1.031 0.00 0.00 +0.220 A ATOM 7 N LIG 1 -2.818 -2.561 -0.885 0.00 0.00 -0.221 NA ATOM 8 C LIG 1 -1.650 -2.159 -0.337 0.00 0.00 +0.102 A ATOM 9 N LIG 1 -2.369 1.276 0.280 0.00 0.00 -0.194 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 -1.481 1.689 3.620 0.00 0.00 +0.030 C ATOM 11 C LIG 1 -0.242 2.137 2.833 0.00 0.00 +0.099 C ATOM 12 N LIG 1 -0.490 2.272 1.366 0.00 0.00 -0.291 N ATOM 13 C LIG 1 -0.867 3.647 0.918 0.00 0.00 +0.099 C ATOM 14 C LIG 1 0.324 4.270 0.183 0.00 0.00 +0.030 C ATOM 15 C LIG 1 -1.339 4.539 2.082 0.00 0.00 +0.182 C ATOM 16 O LIG 1 -0.452 4.614 3.202 0.00 0.00 -0.376 OA ATOM 17 C LIG 1 0.347 3.446 3.398 0.00 0.00 +0.182 C ENDBRANCH 1 12 BRANCH 6 18 ATOM 18 C LIG 1 -5.074 -2.159 -1.631 0.00 0.00 +0.287 A ATOM 19 O LIG 1 -5.078 -3.473 -1.979 0.00 0.00 -0.385 OA ATOM 20 C LIG 1 -6.319 -3.672 -2.495 0.00 0.00 +0.436 A ATOM 21 O LIG 1 -6.751 -4.723 -2.933 0.00 0.00 -0.221 OA ATOM 22 N LIG 1 -6.965 -2.470 -2.420 0.00 0.00 -0.208 N ATOM 23 H LIG 1 -7.912 -2.290 -2.727 0.00 0.00 +0.195 HD ATOM 24 N LIG 1 -6.175 -1.510 -1.872 0.00 0.00 -0.127 NA ENDBRANCH 6 18 BRANCH 8 25 ATOM 25 C LIG 1 -0.640 -3.185 -0.142 0.00 0.00 +0.022 A ATOM 26 C LIG 1 -0.232 -3.594 1.134 0.00 0.00 +0.033 A ATOM 27 C LIG 1 0.743 -4.579 1.270 0.00 0.00 +0.060 A ATOM 28 CL LIG 1 1.272 -5.068 2.826 0.00 0.00 -0.082 Cl ATOM 29 C LIG 1 1.279 -5.142 0.124 0.00 0.00 +0.130 A ATOM 30 N LIG 1 0.903 -4.792 -1.128 0.00 0.00 -0.261 NA ATOM 31 C LIG 1 -0.058 -3.840 -1.228 0.00 0.00 +0.120 A ENDBRANCH 8 25 BRANCH 2 32 ATOM 32 C LIG 1 0.866 -0.281 0.615 0.00 0.00 +0.128 C BRANCH 32 33 ATOM 33 C LIG 1 1.587 -0.438 -0.740 0.00 0.00 +0.009 C ATOM 34 C LIG 1 2.958 -1.125 -0.560 0.00 0.00 +0.005 C ATOM 35 C LIG 1 4.105 -0.123 -0.492 0.00 0.00 +0.003 C ATOM 36 C LIG 1 4.210 0.729 -1.770 0.00 0.00 -0.014 C ATOM 37 C LIG 1 5.231 0.148 -2.749 0.00 0.00 +0.007 C ATOM 38 C LIG 1 2.851 0.911 -2.469 0.00 0.00 +0.003 C ATOM 39 C LIG 1 1.709 0.919 -1.461 0.00 0.00 +0.005 C ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 5