REMARK Name = BDB022118 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.154 -0.893 0.515 0.00 0.00 +0.078 A ATOM 2 C LIG 1 1.147 -0.419 0.322 0.00 0.00 +0.063 A ATOM 3 N LIG 1 1.653 -0.148 1.605 0.00 0.00 -0.201 N ATOM 4 N LIG 1 0.664 -0.229 2.545 0.00 0.00 -0.171 NA ATOM 5 C LIG 1 -0.375 -0.739 1.899 0.00 0.00 +0.148 A ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 3.006 0.169 2.021 0.00 0.00 +0.252 A ATOM 7 N LIG 1 4.016 -0.012 1.148 0.00 0.00 -0.210 NA ATOM 8 C LIG 1 5.262 0.293 1.568 0.00 0.00 +0.083 A ATOM 9 C LIG 1 5.532 0.760 2.837 0.00 0.00 +0.049 A ATOM 10 C LIG 1 4.447 0.894 3.664 0.00 0.00 +0.117 A ATOM 11 N LIG 1 3.191 0.603 3.289 0.00 0.00 -0.219 NA BRANCH 8 12 ATOM 12 C LIG 1 6.307 0.038 0.571 0.00 0.00 +0.038 A ATOM 13 S LIG 1 7.642 1.105 0.387 0.00 0.00 -0.095 S ATOM 14 C LIG 1 8.329 0.149 -0.852 0.00 0.00 +0.046 A ATOM 15 C LIG 1 7.553 -0.948 -1.148 0.00 0.00 +0.008 A ATOM 16 C LIG 1 6.382 -1.002 -0.339 0.00 0.00 +0.017 A ENDBRANCH 8 12 ENDBRANCH 3 6 BRANCH 1 19 ATOM 17 N LIG 1 -2.414 -1.319 -0.110 0.00 0.00 -0.310 N ATOM 18 H LIG 1 -2.663 -0.684 0.639 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 -1.090 -1.424 -0.469 0.00 0.00 +0.247 C ATOM 20 O LIG 1 -0.736 -1.921 -1.532 0.00 0.00 -0.270 OA BRANCH 17 21 ATOM 21 C LIG 1 -3.495 -1.605 -1.038 0.00 0.00 +0.120 C BRANCH 21 22 ATOM 22 C LIG 1 -4.195 -0.302 -1.471 0.00 0.00 +0.103 C BRANCH 22 23 ATOM 23 N LIG 1 -4.593 0.563 -0.330 0.00 0.00 -0.301 NA BRANCH 23 25 ATOM 24 C LIG 1 -5.151 2.931 0.295 0.00 0.00 +0.020 C ATOM 25 C LIG 1 -4.922 1.913 -0.819 0.00 0.00 +0.081 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 -5.638 -0.034 0.519 0.00 0.00 +0.081 C ATOM 27 C LIG 1 -7.008 -0.241 -0.121 0.00 0.00 +0.020 C ENDBRANCH 23 26 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 17 21 ENDBRANCH 1 19 BRANCH 2 28 ATOM 28 C LIG 1 1.938 -0.174 -0.944 0.00 0.00 +0.033 C ATOM 29 C LIG 1 1.149 0.608 -1.999 0.00 0.00 +0.014 C ATOM 30 C LIG 1 2.511 -1.469 -1.514 0.00 0.00 +0.014 C ENDBRANCH 2 28 TORSDOF 9