REMARK Name = BDB054959 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.654 -0.355 -0.484 0.00 0.00 +0.043 A ATOM 2 N LIG 1 -0.442 -0.015 0.313 0.00 0.00 -0.313 N ATOM 3 C LIG 1 -0.304 1.149 1.021 0.00 0.00 +0.171 A ATOM 4 N LIG 1 -1.242 1.568 1.812 0.00 0.00 -0.250 NA ATOM 5 C LIG 1 -2.226 0.414 1.736 0.00 0.00 +0.165 C ATOM 6 S LIG 1 1.224 1.914 0.685 0.00 0.00 -0.045 S ATOM 7 C LIG 1 -1.800 -0.482 0.495 0.00 0.00 +0.148 C ATOM 8 C LIG 1 1.639 0.569 -0.369 0.00 0.00 +0.097 A ENDROOT BRANCH 8 9 ATOM 9 C LIG 1 2.934 0.572 -1.087 0.00 0.00 +0.255 C ATOM 10 N LIG 1 4.096 0.372 -0.345 0.00 0.00 -0.295 N ATOM 11 C LIG 1 4.115 0.036 1.085 0.00 0.00 +0.117 C ATOM 12 C LIG 1 5.243 -0.898 1.482 0.00 0.00 +0.114 C ATOM 13 C LIG 1 6.546 -0.193 1.760 0.00 0.00 +0.215 C ATOM 14 O LIG 1 7.206 -0.454 2.767 0.00 0.00 -0.276 OA ATOM 15 N LIG 1 7.061 0.677 0.852 0.00 0.00 -0.314 N ATOM 16 H LIG 1 7.928 1.087 1.183 0.00 0.00 +0.149 HD ATOM 17 C LIG 1 6.379 1.383 -0.222 0.00 0.00 +0.123 C ATOM 18 C LIG 1 5.380 0.553 -1.030 0.00 0.00 +0.127 C ATOM 19 O LIG 1 2.935 0.733 -2.307 0.00 0.00 -0.269 OA ENDBRANCH 8 9 BRANCH 5 20 ATOM 20 C LIG 1 -3.680 0.835 1.809 0.00 0.00 -0.021 A ATOM 21 C LIG 1 -4.662 -0.110 2.152 0.00 0.00 +0.007 A ATOM 22 C LIG 1 -6.011 0.250 2.196 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -6.389 1.558 1.901 0.00 0.00 +0.041 A ATOM 24 CL LIG 1 -8.051 1.998 1.954 0.00 0.00 -0.084 Cl ATOM 25 C LIG 1 -5.430 2.509 1.567 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -4.081 2.149 1.523 0.00 0.00 +0.007 A ENDBRANCH 5 20 BRANCH 7 27 ATOM 27 C LIG 1 -2.651 -0.299 -0.753 0.00 0.00 -0.022 A ATOM 28 C LIG 1 -2.629 0.885 -1.512 0.00 0.00 +0.007 A ATOM 29 C LIG 1 -3.444 1.028 -2.638 0.00 0.00 +0.020 A ATOM 30 C LIG 1 -4.294 -0.007 -3.014 0.00 0.00 +0.041 A ATOM 31 CL LIG 1 -5.298 0.169 -4.399 0.00 0.00 -0.084 Cl ATOM 32 C LIG 1 -4.338 -1.185 -2.274 0.00 0.00 +0.020 A ATOM 33 C LIG 1 -3.522 -1.330 -1.149 0.00 0.00 +0.007 A ENDBRANCH 7 27 BRANCH 1 35 ATOM 34 C LIG 1 0.288 -2.880 -0.624 0.00 0.00 +0.014 C ATOM 35 C LIG 1 0.768 -1.609 -1.326 0.00 0.00 +0.031 C ATOM 36 C LIG 1 0.119 -1.459 -2.701 0.00 0.00 +0.014 C ENDBRANCH 1 35 TORSDOF 4