REMARK Name = BDB020332 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.669 0.273 -0.129 0.00 0.00 +0.179 C ATOM 2 N LIG 1 1.296 -0.085 -0.550 0.00 0.00 -0.286 N ATOM 3 C LIG 1 0.251 0.528 0.131 0.00 0.00 +0.233 C ATOM 4 O LIG 1 0.487 1.333 1.039 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 1.196 -1.145 -1.557 0.00 0.00 +0.127 C ATOM 6 C LIG 1 1.948 -2.401 -1.096 0.00 0.00 +0.130 C ATOM 7 N LIG 1 3.276 -2.116 -0.554 0.00 0.00 -0.263 N ATOM 8 C LIG 1 4.089 -3.188 -0.221 0.00 0.00 +0.408 C ATOM 9 O LIG 1 3.706 -4.353 -0.279 0.00 0.00 -0.226 OA ATOM 10 C LIG 1 3.740 -0.726 -0.616 0.00 0.00 +0.143 C ENDROOT BRANCH 1 12 ATOM 11 O LIG 1 2.794 1.957 -1.877 0.00 0.00 -0.274 OA ATOM 12 C LIG 1 3.040 1.651 -0.707 0.00 0.00 +0.235 C ATOM 13 N LIG 1 3.736 2.538 0.064 0.00 0.00 -0.309 N ATOM 14 H LIG 1 3.871 3.429 -0.398 0.00 0.00 +0.149 HD BRANCH 13 15 ATOM 15 C LIG 1 3.812 2.523 1.509 0.00 0.00 +0.146 C BRANCH 15 16 ATOM 16 C LIG 1 4.570 3.728 1.957 0.00 0.00 +0.007 A ATOM 17 S LIG 1 6.235 3.613 2.343 0.00 0.00 -0.100 S ATOM 18 C LIG 1 6.330 5.279 2.715 0.00 0.00 +0.045 A ATOM 19 C LIG 1 5.120 5.914 2.551 0.00 0.00 +0.008 A ATOM 20 C LIG 1 4.101 5.018 2.119 0.00 0.00 +0.013 A ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 1 12 BRANCH 3 21 ATOM 21 C LIG 1 -1.208 0.208 -0.293 0.00 0.00 +0.141 C BRANCH 21 22 ATOM 22 N LIG 1 -1.529 0.827 -1.605 0.00 0.00 -0.303 NA ATOM 23 H LIG 1 -0.856 0.478 -2.287 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 -1.484 2.302 -1.624 0.00 0.00 +0.054 C ATOM 25 C LIG 1 -0.679 2.771 -2.853 0.00 0.00 +0.019 C ATOM 26 C LIG 1 -0.657 4.294 -2.964 0.00 0.00 +0.002 C ATOM 27 C LIG 1 -2.068 4.870 -3.006 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -2.897 4.401 -1.815 0.00 0.00 +0.002 C ATOM 29 C LIG 1 -2.908 2.877 -1.693 0.00 0.00 +0.019 C ENDBRANCH 22 24 ENDBRANCH 21 22 BRANCH 21 30 ATOM 30 C LIG 1 -2.204 0.559 0.830 0.00 0.00 +0.028 C BRANCH 30 31 ATOM 31 C LIG 1 -3.605 -0.010 0.575 0.00 0.00 +0.003 C BRANCH 31 32 ATOM 32 C LIG 1 -4.555 0.332 1.722 0.00 0.00 +0.015 C BRANCH 32 33 ATOM 33 C LIG 1 -6.036 0.013 1.459 0.00 0.00 +0.084 C BRANCH 33 34 ATOM 34 N LIG 1 -6.436 -1.351 1.125 0.00 0.00 -0.302 NA ATOM 35 C LIG 1 -6.312 -1.724 -0.276 0.00 0.00 +0.084 C ATOM 36 C LIG 1 -7.242 -2.906 -0.580 0.00 0.00 +0.015 C ATOM 37 C LIG 1 -7.323 -3.924 0.561 0.00 0.00 +0.002 C ATOM 38 C LIG 1 -6.125 -3.807 1.491 0.00 0.00 +0.015 C ATOM 39 C LIG 1 -5.987 -2.385 2.055 0.00 0.00 +0.084 C ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 21 30 ENDBRANCH 3 21 BRANCH 8 40 ATOM 40 O LIG 1 5.354 -2.789 0.191 0.00 0.00 -0.410 OA BRANCH 40 41 ATOM 41 C LIG 1 6.216 -3.865 0.421 0.00 0.00 +0.151 A ATOM 42 C LIG 1 7.024 -4.360 -0.605 0.00 0.00 +0.083 A ATOM 43 CL LIG 1 6.981 -3.686 -2.190 0.00 0.00 -0.080 Cl ATOM 44 C LIG 1 7.896 -5.417 -0.341 0.00 0.00 +0.024 A ATOM 45 C LIG 1 7.963 -5.962 0.944 0.00 0.00 +0.002 A ATOM 46 C LIG 1 7.166 -5.447 1.968 0.00 0.00 +0.004 A ATOM 47 C LIG 1 6.294 -4.390 1.712 0.00 0.00 +0.048 A ENDBRANCH 40 41 ENDBRANCH 8 40 TORSDOF 13