REMARK Name = BDB031012 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.635 0.722 1.827 0.00 0.00 +0.160 C ATOM 2 C LIG 1 1.419 0.304 0.971 0.00 0.00 +0.237 C ATOM 3 O LIG 1 1.233 0.772 -0.159 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 0.551 -0.620 1.501 0.00 0.00 -0.276 N ATOM 5 C LIG 1 0.654 -1.298 2.780 0.00 0.00 +0.135 C ATOM 6 C LIG 1 -0.445 -2.376 2.746 0.00 0.00 +0.042 C ATOM 7 C LIG 1 -0.664 -2.634 1.242 0.00 0.00 +0.000 C ATOM 8 C LIG 1 0.340 -3.667 0.698 0.00 0.00 +0.009 C ATOM 9 C LIG 1 -0.267 -5.027 1.040 0.00 0.00 +0.001 C ATOM 10 C LIG 1 -1.760 -4.785 1.252 0.00 0.00 +0.001 C ATOM 11 C LIG 1 -1.997 -3.314 0.927 0.00 0.00 +0.009 C ATOM 12 S LIG 1 0.349 -0.192 4.181 0.00 0.00 -0.138 S ATOM 13 C LIG 1 1.925 0.695 4.265 0.00 0.00 +0.073 C ATOM 14 C LIG 1 -0.454 -1.238 0.635 0.00 0.00 +0.169 C ATOM 15 C LIG 1 2.225 1.550 3.042 0.00 0.00 +0.042 C ENDROOT BRANCH 1 17 ATOM 16 C LIG 1 4.532 0.903 0.243 0.00 0.00 +0.230 C ATOM 17 N LIG 1 3.526 1.502 0.975 0.00 0.00 -0.303 N ATOM 18 H LIG 1 3.161 2.353 0.553 0.00 0.00 +0.149 HD ATOM 19 O LIG 1 4.908 -0.249 0.442 0.00 0.00 -0.274 OA BRANCH 16 20 ATOM 20 C LIG 1 5.077 1.794 -0.900 0.00 0.00 +0.137 C ATOM 21 C LIG 1 6.432 1.309 -1.408 0.00 0.00 +0.034 C BRANCH 20 23 ATOM 22 C LIG 1 6.030 3.600 0.479 0.00 0.00 +0.101 C ATOM 23 N LIG 1 5.044 3.235 -0.533 0.00 0.00 -0.309 NA ATOM 24 H LIG 1 5.232 3.781 -1.374 0.00 0.00 +0.122 HD ENDBRANCH 20 23 ENDBRANCH 16 20 ENDBRANCH 1 17 BRANCH 14 25 ATOM 25 C LIG 1 -1.736 -0.375 0.627 0.00 0.00 +0.235 C ATOM 26 N LIG 1 -2.245 -0.143 -0.632 0.00 0.00 -0.307 N ATOM 27 H LIG 1 -1.743 -0.465 -1.451 0.00 0.00 +0.149 HD ATOM 28 O LIG 1 -2.276 0.041 1.649 0.00 0.00 -0.274 OA BRANCH 26 29 ATOM 29 C LIG 1 -3.451 0.644 -0.844 0.00 0.00 +0.103 C ATOM 30 C LIG 1 -3.425 1.305 -2.215 0.00 0.00 -0.024 A ATOM 31 C LIG 1 -4.559 1.309 -3.053 0.00 0.00 -0.042 A ATOM 32 C LIG 1 -4.490 1.931 -4.311 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -3.326 2.582 -4.721 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -2.218 2.620 -3.880 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -5.844 0.626 -2.651 0.00 0.00 +0.035 C ATOM 36 C LIG 1 -5.948 0.412 -1.143 0.00 0.00 +0.007 C ATOM 37 C LIG 1 -2.268 1.992 -2.635 0.00 0.00 +0.006 A ATOM 38 C LIG 1 -4.681 -0.254 -0.627 0.00 0.00 +0.027 C ENDBRANCH 26 29 ENDBRANCH 14 25 TORSDOF 5