REMARK Name = BDB045300 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.278 0.132 1.498 0.00 0.00 +0.043 A ATOM 2 N LIG 1 -2.197 0.915 0.795 0.00 0.00 -0.313 N ATOM 3 C LIG 1 -1.703 1.588 -0.281 0.00 0.00 +0.171 A ATOM 4 N LIG 1 -2.473 2.327 -1.016 0.00 0.00 -0.247 NA ATOM 5 C LIG 1 -3.799 2.253 -0.259 0.00 0.00 +0.111 C ATOM 6 C LIG 1 -3.887 3.589 0.523 0.00 0.00 +0.044 C ATOM 7 S LIG 1 -0.010 1.258 -0.492 0.00 0.00 -0.045 S ATOM 8 C LIG 1 -3.641 1.036 0.779 0.00 0.00 +0.151 C ATOM 9 C LIG 1 -0.057 0.178 0.908 0.00 0.00 +0.097 A ENDROOT BRANCH 9 10 ATOM 10 C LIG 1 1.200 -0.438 1.392 0.00 0.00 +0.256 C ATOM 11 N LIG 1 1.878 -1.314 0.566 0.00 0.00 -0.283 N ATOM 12 C LIG 1 3.067 -1.993 1.092 0.00 0.00 +0.163 C ATOM 13 C LIG 1 3.258 -3.197 0.156 0.00 0.00 +0.034 C ATOM 14 C LIG 1 2.647 -2.734 -1.157 0.00 0.00 +0.024 C ATOM 15 C LIG 1 1.441 -1.904 -0.709 0.00 0.00 +0.074 C ATOM 16 C LIG 1 0.200 -2.786 -0.566 0.00 0.00 +0.028 C ATOM 17 O LIG 1 1.617 -0.145 2.513 0.00 0.00 -0.269 OA BRANCH 12 18 ATOM 18 C LIG 1 4.441 -1.275 1.240 0.00 0.00 +0.236 C ATOM 19 N LIG 1 4.824 -0.251 0.391 0.00 0.00 -0.297 N ATOM 20 C LIG 1 6.246 0.098 0.332 0.00 0.00 +0.130 C ATOM 21 C LIG 1 6.586 0.584 -1.081 0.00 0.00 +0.037 C ATOM 22 C LIG 1 7.971 0.292 -1.622 0.00 0.00 +0.026 C ATOM 23 C LIG 1 6.808 -0.508 -2.117 0.00 0.00 +0.026 C ATOM 24 N LIG 1 5.798 1.762 -1.579 0.00 0.00 -0.297 NA ATOM 25 C LIG 1 6.572 3.004 -1.632 0.00 0.00 +0.105 C ATOM 26 C LIG 1 4.588 1.978 -0.757 0.00 0.00 +0.103 C ATOM 27 C LIG 1 3.919 0.661 -0.315 0.00 0.00 +0.123 C ATOM 28 O LIG 1 5.270 -1.784 2.009 0.00 0.00 -0.274 OA ENDBRANCH 12 18 ENDBRANCH 9 10 BRANCH 5 29 ATOM 29 C LIG 1 -5.008 2.164 -1.194 0.00 0.00 -0.018 A ATOM 30 C LIG 1 -6.315 2.074 -0.677 0.00 0.00 +0.007 A ATOM 31 C LIG 1 -7.420 1.979 -1.529 0.00 0.00 +0.020 A ATOM 32 C LIG 1 -7.234 1.979 -2.908 0.00 0.00 +0.041 A ATOM 33 CL LIG 1 -8.593 1.860 -3.955 0.00 0.00 -0.084 Cl ATOM 34 C LIG 1 -5.954 2.079 -3.442 0.00 0.00 +0.020 A ATOM 35 C LIG 1 -4.849 2.173 -2.590 0.00 0.00 +0.007 A ENDBRANCH 5 29 BRANCH 8 36 ATOM 36 C LIG 1 -4.280 -0.291 0.379 0.00 0.00 -0.022 A ATOM 37 C LIG 1 -3.941 -0.956 -0.814 0.00 0.00 +0.007 A ATOM 38 C LIG 1 -4.543 -2.170 -1.153 0.00 0.00 +0.020 A ATOM 39 C LIG 1 -5.489 -2.735 -0.303 0.00 0.00 +0.041 A ATOM 40 CL LIG 1 -6.227 -4.232 -0.719 0.00 0.00 -0.084 Cl ATOM 41 C LIG 1 -5.840 -2.096 0.882 0.00 0.00 +0.020 A ATOM 42 C LIG 1 -5.240 -0.880 1.222 0.00 0.00 +0.007 A ENDBRANCH 8 36 BRANCH 1 44 ATOM 43 C LIG 1 -1.383 0.214 4.005 0.00 0.00 +0.014 C ATOM 44 C LIG 1 -1.706 -0.604 2.753 0.00 0.00 +0.031 C ATOM 45 C LIG 1 -1.183 -2.036 2.880 0.00 0.00 +0.014 C ENDBRANCH 1 44 TORSDOF 5