REMARK Name = BDB033969 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.320 0.737 -2.724 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 0.917 2.589 -3.830 0.00 0.00 +0.213 C ATOM 3 N LIG 1 0.336 2.046 -2.711 0.00 0.00 -0.304 N ATOM 4 H LIG 1 0.175 2.621 -1.887 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 0.991 1.987 -4.896 0.00 0.00 -0.276 OA BRANCH 2 7 ATOM 6 C LIG 1 2.112 4.563 -4.842 0.00 0.00 +0.013 C ATOM 7 C LIG 1 1.457 3.985 -3.600 0.00 0.00 +0.092 C ENDBRANCH 2 7 ENDBRANCH 1 3 BRANCH 1 8 ATOM 8 C LIG 1 -1.233 0.668 -1.483 0.00 0.00 +0.234 C ATOM 9 N LIG 1 -2.014 -0.463 -1.390 0.00 0.00 -0.309 N ATOM 10 H LIG 1 -1.743 -1.269 -1.948 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 -1.257 1.572 -0.645 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 -2.576 -0.867 -0.098 0.00 0.00 +0.091 C BRANCH 12 13 ATOM 13 C LIG 1 -3.867 -0.097 0.233 0.00 0.00 +0.058 C BRANCH 13 14 ATOM 14 C LIG 1 -4.373 -0.361 1.632 0.00 0.00 -0.046 A ATOM 15 C LIG 1 -5.491 -1.178 1.847 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -5.940 -1.431 3.144 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -5.278 -0.870 4.235 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -4.167 -0.054 4.031 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -3.716 0.200 2.736 0.00 0.00 +0.004 A ENDBRANCH 13 14 ENDBRANCH 12 13 BRANCH 12 20 ATOM 20 C LIG 1 -2.798 -2.402 -0.117 0.00 0.00 +0.100 C BRANCH 20 21 ATOM 21 N LIG 1 -1.713 -3.086 -0.847 0.00 0.00 -0.328 NA ATOM 22 H LIG 1 -1.737 -4.080 -0.623 0.00 0.00 +0.118 HD ATOM 23 H LIG 1 -0.806 -2.742 -0.502 0.00 0.00 +0.118 HD ENDBRANCH 20 21 ENDBRANCH 12 20 ENDBRANCH 9 12 ENDBRANCH 1 8 BRANCH 1 24 ATOM 24 C LIG 1 0.678 -0.431 -2.794 0.00 0.00 +0.094 C BRANCH 24 25 ATOM 25 C LIG 1 1.395 -0.671 -1.497 0.00 0.00 +0.081 A ATOM 26 S LIG 1 2.871 0.130 -1.150 0.00 0.00 -0.072 S ATOM 27 C LIG 1 2.926 -0.639 0.383 0.00 0.00 +0.042 A ATOM 28 C LIG 1 1.823 -1.468 0.528 0.00 0.00 +0.053 A ATOM 29 C LIG 1 1.482 -2.303 1.711 0.00 0.00 +0.067 C ATOM 30 N LIG 1 0.961 -1.491 -0.561 0.00 0.00 -0.249 NA BRANCH 27 31 ATOM 31 C LIG 1 4.040 -0.382 1.294 0.00 0.00 -0.008 A ATOM 32 C LIG 1 4.268 0.905 1.800 0.00 0.00 +0.024 A ATOM 33 C LIG 1 5.329 1.131 2.678 0.00 0.00 +0.018 A ATOM 34 BR LIG 1 5.628 2.870 3.356 0.00 0.00 -0.050 Br ATOM 35 C LIG 1 6.170 0.087 3.060 0.00 0.00 +0.015 A ATOM 36 C LIG 1 5.947 -1.196 2.562 0.00 0.00 +0.002 A ATOM 37 C LIG 1 4.886 -1.429 1.683 0.00 0.00 +0.009 A ENDBRANCH 27 31 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 11