REMARK Name = BDB050316 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 0.265 -0.987 0.893 0.00 0.00 -0.050 S ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 -5.115 -1.296 0.849 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -4.785 -1.015 -0.476 0.00 0.00 +0.024 A ATOM 4 C LIG 1 -3.440 -0.851 -0.847 0.00 0.00 +0.002 A ATOM 5 C LIG 1 -2.436 -0.979 0.144 0.00 0.00 +0.085 A ATOM 6 C LIG 1 -1.099 -0.822 -0.266 0.00 0.00 +0.045 A ATOM 7 C LIG 1 -0.773 -0.564 -1.609 0.00 0.00 +0.018 A ATOM 8 C LIG 1 -1.773 -0.433 -2.563 0.00 0.00 +0.002 A ATOM 9 N LIG 1 -2.769 -1.252 1.429 0.00 0.00 -0.253 NA ATOM 10 C LIG 1 -3.102 -0.577 -2.183 0.00 0.00 +0.010 A ATOM 11 C LIG 1 -4.076 -1.412 1.753 0.00 0.00 +0.124 A BRANCH 2 13 ATOM 12 O LIG 1 -6.713 -2.121 2.365 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 -6.502 -1.515 1.321 0.00 0.00 +0.246 C ATOM 14 N LIG 1 -7.510 -1.002 0.543 0.00 0.00 -0.305 N ATOM 15 H LIG 1 -7.325 -0.330 -0.192 0.00 0.00 +0.149 HD BRANCH 14 16 ATOM 16 C LIG 1 -8.899 -1.126 0.940 0.00 0.00 +0.167 C BRANCH 16 17 ATOM 17 C LIG 1 -9.762 -0.609 -0.173 0.00 0.00 +0.095 A ATOM 18 S LIG 1 -11.431 -1.020 -0.231 0.00 0.00 -0.079 S ATOM 19 C LIG 1 -11.591 -0.119 -1.679 0.00 0.00 +0.066 A ATOM 20 C LIG 1 -10.380 0.450 -2.009 0.00 0.00 +0.119 A ATOM 21 N LIG 1 -9.335 0.172 -1.151 0.00 0.00 -0.251 NA ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 2 13 ENDBRANCH 1 6 BRANCH 1 22 ATOM 22 S LIG 1 0.456 0.936 1.604 0.00 0.00 -0.050 S BRANCH 22 23 ATOM 23 C LIG 1 1.418 1.727 0.304 0.00 0.00 +0.045 A ATOM 24 C LIG 1 2.784 1.447 0.111 0.00 0.00 +0.085 A ATOM 25 C LIG 1 3.440 2.111 -0.951 0.00 0.00 +0.002 A ATOM 26 C LIG 1 4.798 1.842 -1.181 0.00 0.00 +0.024 A ATOM 27 C LIG 1 5.484 0.942 -0.368 0.00 0.00 +0.055 A ATOM 28 C LIG 1 4.770 0.329 0.642 0.00 0.00 +0.124 A ATOM 29 C LIG 1 2.750 3.024 -1.767 0.00 0.00 +0.010 A ATOM 30 C LIG 1 1.405 3.295 -1.546 0.00 0.00 +0.002 A ATOM 31 N LIG 1 3.461 0.572 0.894 0.00 0.00 -0.253 NA ATOM 32 C LIG 1 0.740 2.650 -0.511 0.00 0.00 +0.018 A BRANCH 27 33 ATOM 33 C LIG 1 6.910 0.647 -0.644 0.00 0.00 +0.246 C ATOM 34 N LIG 1 7.657 0.133 0.385 0.00 0.00 -0.305 N ATOM 35 H LIG 1 7.318 0.093 1.340 0.00 0.00 +0.149 HD ATOM 36 O LIG 1 7.380 0.876 -1.754 0.00 0.00 -0.270 OA BRANCH 34 37 ATOM 37 C LIG 1 9.062 -0.174 0.208 0.00 0.00 +0.167 C BRANCH 37 38 ATOM 38 C LIG 1 9.602 -0.732 1.491 0.00 0.00 +0.095 A ATOM 39 S LIG 1 11.200 -1.365 1.550 0.00 0.00 -0.079 S ATOM 40 C LIG 1 10.970 -1.761 3.200 0.00 0.00 +0.066 A ATOM 41 C LIG 1 9.709 -1.377 3.601 0.00 0.00 +0.119 A ATOM 42 N LIG 1 8.929 -0.783 2.629 0.00 0.00 -0.251 NA ENDBRANCH 37 38 ENDBRANCH 34 37 ENDBRANCH 27 33 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 9