REMARK Name = BDB013489 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.011 -2.261 -1.859 0.00 0.00 +0.044 C ATOM 2 C LIG 1 -1.755 -1.628 -1.324 0.00 0.00 -0.046 A ATOM 3 C LIG 1 -1.635 -1.214 0.018 0.00 0.00 -0.028 A ATOM 4 C LIG 1 -0.401 -0.714 0.464 0.00 0.00 +0.009 A ATOM 5 C LIG 1 0.645 -0.439 -0.426 0.00 0.00 -0.039 A ATOM 6 C LIG 1 0.487 -0.794 -1.770 0.00 0.00 +0.004 A ATOM 7 C LIG 1 -0.686 -1.410 -2.206 0.00 0.00 +0.004 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -2.785 -1.305 0.994 0.00 0.00 +0.144 C BRANCH 8 9 ATOM 9 N LIG 1 -2.862 -0.258 2.059 0.00 0.00 -0.175 NA ATOM 10 C LIG 1 -3.780 -0.676 3.145 0.00 0.00 +0.132 C BRANCH 9 11 ATOM 11 S LIG 1 -2.980 1.391 1.610 0.00 0.00 +0.061 S ATOM 12 O LIG 1 -1.821 1.773 0.821 0.00 0.00 -0.153 OA ATOM 13 O LIG 1 -3.304 2.151 2.799 0.00 0.00 -0.153 OA BRANCH 11 14 ATOM 14 C LIG 1 -4.405 1.444 0.548 0.00 0.00 +0.105 A ATOM 15 C LIG 1 -4.236 1.380 -0.839 0.00 0.00 +0.028 A ATOM 16 C LIG 1 -5.354 1.447 -1.670 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -6.627 1.595 -1.119 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -6.789 1.686 0.265 0.00 0.00 +0.002 A ATOM 19 C LIG 1 -5.676 1.619 1.104 0.00 0.00 +0.028 A ENDBRANCH 11 14 ENDBRANCH 9 11 ENDBRANCH 8 9 ENDBRANCH 3 8 BRANCH 5 20 ATOM 20 C LIG 1 1.822 0.406 0.070 0.00 0.00 +0.062 C BRANCH 20 21 ATOM 21 C LIG 1 3.212 -0.239 0.033 0.00 0.00 -0.037 A ATOM 22 C LIG 1 3.463 -1.496 -0.552 0.00 0.00 +0.036 A ATOM 23 C LIG 1 4.763 -2.031 -0.532 0.00 0.00 +0.113 A ATOM 24 N LIG 1 5.249 -3.208 -1.035 0.00 0.00 -0.129 NA ATOM 25 N LIG 1 6.547 -3.267 -0.762 0.00 0.00 -0.065 NA ATOM 26 N LIG 1 6.871 -2.140 -0.100 0.00 0.00 -0.247 N ATOM 27 C LIG 1 8.228 -1.937 0.330 0.00 0.00 +0.175 C ATOM 28 C LIG 1 5.788 -1.325 0.081 0.00 0.00 +0.089 A ATOM 29 C LIG 1 5.588 -0.092 0.701 0.00 0.00 +0.030 A ATOM 30 C LIG 1 4.284 0.424 0.668 0.00 0.00 +0.006 A ENDBRANCH 20 21 BRANCH 20 31 ATOM 31 C LIG 1 1.669 1.827 -0.562 0.00 0.00 +0.106 C ATOM 32 C LIG 1 2.647 2.165 -1.689 0.00 0.00 +0.020 C BRANCH 31 33 ATOM 33 C LIG 1 1.722 2.872 0.534 0.00 0.00 +0.308 C ATOM 34 O LIG 1 2.725 3.501 0.840 0.00 0.00 -0.251 OA BRANCH 33 35 ATOM 35 O LIG 1 0.548 3.044 1.182 0.00 0.00 -0.480 OA ATOM 36 H LIG 1 -0.222 2.503 0.872 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 31 33 ENDBRANCH 20 31 ENDBRANCH 5 20 TORSDOF 9