REMARK Name = BDB019466 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.049 0.052 -0.960 0.00 0.00 +0.227 C ATOM 2 N LIG 1 -1.320 1.232 -0.934 0.00 0.00 -0.287 N ATOM 3 C LIG 1 -0.936 1.876 -2.208 0.00 0.00 +0.164 C ATOM 4 C LIG 1 -0.421 3.265 -1.800 0.00 0.00 +0.065 C ATOM 5 C LIG 1 -1.151 3.549 -0.498 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -1.197 2.176 0.175 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -2.212 -0.554 -2.022 0.00 0.00 -0.275 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 0.179 1.126 -2.960 0.00 0.00 +0.234 C ATOM 9 N LIG 1 1.045 0.430 -2.138 0.00 0.00 -0.310 N ATOM 10 H LIG 1 0.680 0.176 -1.229 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 0.374 1.276 -4.164 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 2.097 -0.389 -2.688 0.00 0.00 +0.139 C BRANCH 12 13 ATOM 13 C LIG 1 3.178 -0.597 -1.661 0.00 0.00 -0.030 A ATOM 14 C LIG 1 3.250 -1.779 -0.913 0.00 0.00 +0.006 A ATOM 15 C LIG 1 4.243 -1.944 0.060 0.00 0.00 +0.009 A ATOM 16 C LIG 1 5.174 -0.927 0.310 0.00 0.00 -0.010 A ATOM 17 C LIG 1 5.096 0.260 -0.433 0.00 0.00 +0.009 A ATOM 18 C LIG 1 4.105 0.423 -1.407 0.00 0.00 +0.006 A BRANCH 16 19 ATOM 19 C LIG 1 6.211 -1.113 1.327 0.00 0.00 +0.042 A ATOM 20 C LIG 1 7.212 -2.072 1.429 0.00 0.00 +0.053 A ATOM 21 C LIG 1 7.508 -3.159 0.458 0.00 0.00 +0.067 C ATOM 22 N LIG 1 8.014 -1.974 2.563 0.00 0.00 -0.252 NA ATOM 23 C LIG 1 7.632 -0.944 3.284 0.00 0.00 +0.156 A ATOM 24 S LIG 1 6.301 -0.048 2.676 0.00 0.00 -0.075 S ENDBRANCH 16 19 ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 5 25 ATOM 25 O LIG 1 -2.465 4.015 -0.802 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 -2.954 4.114 0.034 0.00 0.00 +0.210 HD ENDBRANCH 5 25 BRANCH 1 27 ATOM 27 C LIG 1 -2.610 -0.487 0.366 0.00 0.00 +0.146 C BRANCH 27 31 ATOM 28 C LIG 1 -5.784 1.290 0.915 0.00 0.00 +0.255 A ATOM 29 N LIG 1 -5.248 1.262 2.141 0.00 0.00 -0.040 NA ATOM 30 O LIG 1 -4.052 0.581 1.994 0.00 0.00 -0.355 OA ATOM 31 C LIG 1 -3.878 0.235 0.686 0.00 0.00 +0.153 A ATOM 32 C LIG 1 -4.960 0.681 -0.043 0.00 0.00 +0.115 A BRANCH 28 34 ATOM 33 C LIG 1 -7.678 2.292 1.831 0.00 0.00 +0.279 C ATOM 34 O LIG 1 -6.978 1.874 0.665 0.00 0.00 -0.478 OA ENDBRANCH 28 34 ENDBRANCH 27 31 BRANCH 27 35 ATOM 35 C LIG 1 -2.774 -2.034 0.348 0.00 0.00 +0.002 C ATOM 36 C LIG 1 -4.000 -2.553 -0.412 0.00 0.00 +0.008 C ATOM 37 C LIG 1 -2.792 -2.598 1.775 0.00 0.00 +0.008 C ENDBRANCH 27 35 ENDBRANCH 1 27 TORSDOF 9