REMARK Name = BDB057112 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.637 2.348 0.445 0.00 0.00 +0.169 C ATOM 2 C LIG 1 1.752 1.940 -0.745 0.00 0.00 +0.235 C ATOM 3 O LIG 1 1.223 2.795 -1.467 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 1.452 0.634 -1.023 0.00 0.00 -0.302 N ATOM 5 H LIG 1 0.918 0.592 -1.884 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 2.239 -0.575 -0.727 0.00 0.00 +0.159 C ATOM 7 C LIG 1 2.197 -0.900 0.777 0.00 0.00 +0.234 C ATOM 8 O LIG 1 3.146 -0.647 1.517 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 1.050 -1.404 1.316 0.00 0.00 -0.302 N ATOM 10 H LIG 1 1.104 -1.547 2.330 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -0.132 -1.962 0.653 0.00 0.00 +0.159 C ATOM 12 C LIG 1 -1.383 -1.591 1.488 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -1.292 -1.163 2.640 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -2.637 -1.680 0.958 0.00 0.00 -0.300 N ATOM 15 H LIG 1 -3.343 -1.501 1.672 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 -3.121 -2.528 -0.139 0.00 0.00 +0.187 C ATOM 17 C LIG 1 -2.646 -2.084 -1.533 0.00 0.00 +0.236 C ATOM 18 O LIG 1 -2.296 -2.927 -2.362 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 -2.690 -0.779 -1.910 0.00 0.00 -0.305 N ATOM 20 H LIG 1 -2.460 -0.607 -2.887 0.00 0.00 +0.149 HD ATOM 21 C LIG 1 -2.985 0.406 -1.116 0.00 0.00 +0.200 C ATOM 22 C LIG 1 -3.189 1.609 -2.039 0.00 0.00 +0.231 C ATOM 23 O LIG 1 -3.260 1.481 -3.262 0.00 0.00 -0.274 OA ATOM 24 N LIG 1 -3.312 2.842 -1.472 0.00 0.00 -0.302 N ATOM 25 H LIG 1 -3.482 3.604 -2.127 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -3.053 3.226 -0.077 0.00 0.00 +0.169 C ATOM 27 C LIG 1 -1.544 3.374 0.172 0.00 0.00 +0.112 C ATOM 28 S LIG 1 -1.128 3.180 1.939 0.00 0.00 -0.091 S ATOM 29 S LIG 1 0.803 3.878 2.016 0.00 0.00 -0.091 S ATOM 30 C LIG 1 1.845 2.378 1.764 0.00 0.00 +0.112 C ENDROOT BRANCH 1 33 ATOM 31 C LIG 1 4.797 5.481 0.329 0.00 0.00 +0.109 C ATOM 32 C LIG 1 4.363 4.105 0.757 0.00 0.00 +0.211 C ATOM 33 N LIG 1 3.257 3.631 0.101 0.00 0.00 -0.303 N ATOM 34 H LIG 1 2.724 4.241 -0.510 0.00 0.00 +0.149 HD ATOM 35 O LIG 1 4.953 3.474 1.627 0.00 0.00 -0.276 OA ENDBRANCH 1 33 BRANCH 26 36 ATOM 36 C LIG 1 -3.772 4.565 0.168 0.00 0.00 +0.232 C ATOM 37 O LIG 1 -4.242 5.250 -0.738 0.00 0.00 -0.274 OA ATOM 38 N LIG 1 -3.872 4.976 1.465 0.00 0.00 -0.328 N ATOM 39 H LIG 1 -3.272 4.603 2.193 0.00 0.00 +0.145 HD ATOM 40 H LIG 1 -4.260 5.899 1.619 0.00 0.00 +0.145 HD ENDBRANCH 26 36 BRANCH 16 41 ATOM 41 C LIG 1 -4.669 -2.583 -0.126 0.00 0.00 +0.141 C ATOM 42 C LIG 1 -5.227 -3.769 -0.904 0.00 0.00 +0.040 C BRANCH 41 43 ATOM 43 O LIG 1 -5.124 -2.653 1.237 0.00 0.00 -0.390 OA ATOM 44 H LIG 1 -5.155 -3.587 1.510 0.00 0.00 +0.210 HD ENDBRANCH 41 43 ENDBRANCH 16 41 BRANCH 6 45 ATOM 45 C LIG 1 3.657 -0.506 -1.312 0.00 0.00 +0.043 C BRANCH 45 46 ATOM 46 C LIG 1 4.354 -1.869 -1.293 0.00 0.00 +0.123 C BRANCH 46 47 ATOM 47 C LIG 1 5.701 -1.807 -1.962 0.00 0.00 +0.305 C ATOM 48 O LIG 1 6.167 -0.881 -2.601 0.00 0.00 -0.251 OA BRANCH 47 49 ATOM 49 O LIG 1 6.386 -2.957 -1.813 0.00 0.00 -0.481 OA ATOM 50 H LIG 1 7.239 -2.786 -2.265 0.00 0.00 +0.295 HD ENDBRANCH 47 49 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 6 45 BRANCH 11 51 ATOM 51 C LIG 1 0.072 -3.469 0.401 0.00 0.00 +0.043 C BRANCH 51 52 ATOM 52 C LIG 1 -0.054 -4.369 1.631 0.00 0.00 +0.123 C BRANCH 52 53 ATOM 53 C LIG 1 1.128 -4.236 2.556 0.00 0.00 +0.305 C ATOM 54 O LIG 1 1.224 -3.359 3.400 0.00 0.00 -0.251 OA BRANCH 53 55 ATOM 55 O LIG 1 2.099 -5.145 2.335 0.00 0.00 -0.481 OA ATOM 56 H LIG 1 1.913 -5.797 1.634 0.00 0.00 +0.295 HD ENDBRANCH 53 55 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 11 51 TORSDOF 12