REMARK Name = BDB057282 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.989 0.069 0.777 0.00 0.00 +0.163 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.549 -0.247 1.225 0.00 0.00 +0.237 C ATOM 3 N LIG 1 0.386 0.761 1.166 0.00 0.00 -0.291 N ATOM 4 C LIG 1 1.758 0.557 1.641 0.00 0.00 +0.126 C ATOM 5 C LIG 1 2.254 1.991 1.882 0.00 0.00 +0.030 C ATOM 6 C LIG 1 1.538 2.793 0.802 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.167 2.136 0.737 0.00 0.00 +0.108 C ATOM 8 O LIG 1 -0.263 -1.371 1.648 0.00 0.00 -0.274 OA BRANCH 4 9 ATOM 9 C LIG 1 2.680 -0.193 0.693 0.00 0.00 +0.080 A ATOM 10 N LIG 1 3.941 -0.443 1.148 0.00 0.00 -0.251 NA ATOM 11 C LIG 1 4.781 -1.104 0.306 0.00 0.00 +0.064 A ATOM 12 C LIG 1 4.368 -1.493 -0.962 0.00 0.00 +0.134 A ATOM 13 N LIG 1 3.124 -1.259 -1.431 0.00 0.00 -0.260 NA ATOM 14 C LIG 1 2.294 -0.607 -0.580 0.00 0.00 +0.136 A BRANCH 11 15 ATOM 15 C LIG 1 6.176 -1.402 0.792 0.00 0.00 +0.092 C BRANCH 15 16 ATOM 16 C LIG 1 7.250 -0.587 0.109 0.00 0.00 -0.042 A ATOM 17 C LIG 1 7.366 0.787 0.367 0.00 0.00 +0.004 A ATOM 18 C LIG 1 8.351 1.546 -0.267 0.00 0.00 +0.000 A ATOM 19 C LIG 1 9.229 0.940 -1.163 0.00 0.00 +0.000 A ATOM 20 C LIG 1 9.124 -0.425 -1.426 0.00 0.00 +0.000 A ATOM 21 C LIG 1 8.139 -1.187 -0.795 0.00 0.00 +0.004 A ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 4 9 ENDBRANCH 1 2 BRANCH 1 23 ATOM 22 C LIG 1 -2.167 -1.279 -1.262 0.00 0.00 +0.230 C ATOM 23 N LIG 1 -2.473 -1.121 0.077 0.00 0.00 -0.302 N ATOM 24 H LIG 1 -2.495 -1.973 0.628 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 -1.636 -0.391 -1.929 0.00 0.00 -0.274 OA BRANCH 22 26 ATOM 26 C LIG 1 -2.522 -2.669 -1.834 0.00 0.00 +0.137 C ATOM 27 C LIG 1 -1.391 -3.640 -1.505 0.00 0.00 +0.034 C BRANCH 26 29 ATOM 28 C LIG 1 -3.943 -1.960 -3.675 0.00 0.00 +0.101 C ATOM 29 N LIG 1 -2.692 -2.610 -3.300 0.00 0.00 -0.309 NA ATOM 30 H LIG 1 -1.916 -2.055 -3.676 0.00 0.00 +0.122 HD ENDBRANCH 26 29 ENDBRANCH 22 26 ENDBRANCH 1 23 BRANCH 1 31 ATOM 31 C LIG 1 -2.820 0.390 2.027 0.00 0.00 +0.067 C BRANCH 31 32 ATOM 32 C LIG 1 -4.239 0.806 1.709 0.00 0.00 -0.045 A ATOM 33 C LIG 1 -5.308 -0.063 1.976 0.00 0.00 +0.005 A ATOM 34 C LIG 1 -6.618 0.313 1.676 0.00 0.00 +0.030 A ATOM 35 C LIG 1 -6.859 1.561 1.099 0.00 0.00 +0.117 A ATOM 36 C LIG 1 -5.808 2.441 0.829 0.00 0.00 +0.030 A ATOM 37 C LIG 1 -4.500 2.061 1.136 0.00 0.00 +0.005 A BRANCH 35 38 ATOM 38 S LIG 1 -8.525 2.038 0.741 0.00 0.00 +0.110 S ATOM 39 O LIG 1 -8.986 1.235 -0.368 0.00 0.00 -0.142 OA ATOM 40 O LIG 1 -8.594 3.484 0.724 0.00 0.00 -0.142 OA BRANCH 38 41 ATOM 41 O LIG 1 -9.363 1.601 2.051 0.00 0.00 -0.250 OA ATOM 42 H LIG 1 -9.921 2.367 2.306 0.00 0.00 +0.245 HD ENDBRANCH 38 41 ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 11