REMARK Name = BDB003616 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.465 3.942 1.244 0.00 0.00 +0.046 C ATOM 2 C LIG 1 1.355 3.000 0.874 0.00 0.00 -0.024 A ATOM 3 C LIG 1 1.127 1.767 1.511 0.00 0.00 +0.109 A ATOM 4 C LIG 1 0.047 0.951 1.127 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -0.776 1.336 0.071 0.00 0.00 +0.005 A ATOM 6 C LIG 1 -0.570 2.557 -0.568 0.00 0.00 +0.010 A ATOM 7 C LIG 1 0.488 3.379 -0.169 0.00 0.00 +0.006 A ENDROOT BRANCH 5 8 ATOM 8 C LIG 1 -1.922 0.486 -0.347 0.00 0.00 +0.100 A ATOM 9 C LIG 1 -1.677 -0.937 -0.794 0.00 0.00 +0.013 A ATOM 10 C LIG 1 -2.808 -1.710 -1.105 0.00 0.00 +0.030 A ATOM 11 C LIG 1 -2.670 -3.038 -1.518 0.00 0.00 +0.012 A ATOM 12 C LIG 1 -1.399 -3.598 -1.635 0.00 0.00 +0.001 A ATOM 13 C LIG 1 -0.270 -2.829 -1.354 0.00 0.00 +0.001 A ATOM 14 C LIG 1 -4.095 -1.067 -1.008 0.00 0.00 +0.186 A ATOM 15 N LIG 1 -4.153 0.249 -0.629 0.00 0.00 -0.196 N ATOM 16 C LIG 1 -5.487 0.573 -0.646 0.00 0.00 +0.152 A ATOM 17 N LIG 1 -6.188 -0.483 -1.016 0.00 0.00 -0.132 NA ATOM 18 C LIG 1 -5.998 1.912 -0.291 0.00 0.00 +0.090 C ATOM 19 N LIG 1 -5.308 -1.520 -1.244 0.00 0.00 -0.127 NA ATOM 20 C LIG 1 -0.403 -1.499 -0.944 0.00 0.00 +0.011 A ATOM 21 N LIG 1 -3.101 1.052 -0.296 0.00 0.00 -0.163 NA ENDBRANCH 5 8 BRANCH 3 22 ATOM 22 S LIG 1 2.159 1.111 2.812 0.00 0.00 +0.059 S ATOM 23 O LIG 1 1.281 0.721 3.893 0.00 0.00 -0.153 OA ATOM 24 O LIG 1 3.315 1.948 3.030 0.00 0.00 -0.153 OA BRANCH 22 25 ATOM 25 N LIG 1 2.696 -0.304 2.101 0.00 0.00 -0.183 NA ATOM 26 H LIG 1 2.603 -1.130 2.692 0.00 0.00 +0.148 HD BRANCH 25 27 ATOM 27 C LIG 1 3.886 -0.231 1.260 0.00 0.00 +0.180 C BRANCH 27 28 ATOM 28 C LIG 1 3.894 -1.429 0.381 0.00 0.00 +0.120 A ATOM 29 O LIG 1 3.968 -2.644 1.001 0.00 0.00 -0.466 OA ATOM 30 C LIG 1 3.970 -3.588 0.025 0.00 0.00 +0.195 A ATOM 31 C LIG 1 3.896 -2.999 -1.215 0.00 0.00 +0.041 A ATOM 32 C LIG 1 3.842 -1.603 -0.987 0.00 0.00 +0.046 A ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 22 25 ENDBRANCH 3 22 TORSDOF 5