REMARK Name = BDB020308 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.120 0.479 0.596 0.00 0.00 +0.233 C ATOM 2 N LIG 1 0.459 -0.036 1.770 0.00 0.00 -0.286 N ATOM 3 C LIG 1 1.743 0.555 2.210 0.00 0.00 +0.179 C ATOM 4 C LIG 1 2.898 0.041 1.333 0.00 0.00 +0.143 C ATOM 5 N LIG 1 2.897 -1.441 1.255 0.00 0.00 -0.263 N ATOM 6 C LIG 1 4.014 -2.126 0.781 0.00 0.00 +0.408 C ATOM 7 O LIG 1 3.982 -3.309 0.455 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 1.596 -2.114 1.103 0.00 0.00 +0.130 C ATOM 9 C LIG 1 0.481 -1.489 1.965 0.00 0.00 +0.127 C ATOM 10 O LIG 1 0.416 1.415 -0.005 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 1.775 2.073 2.495 0.00 0.00 +0.235 C ATOM 12 N LIG 1 1.997 2.888 1.410 0.00 0.00 -0.309 N ATOM 13 H LIG 1 1.615 2.514 0.537 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 1.581 2.517 3.627 0.00 0.00 -0.274 OA BRANCH 12 15 ATOM 15 C LIG 1 1.869 4.319 1.553 0.00 0.00 +0.146 C BRANCH 15 16 ATOM 16 C LIG 1 2.414 4.963 0.321 0.00 0.00 +0.007 A ATOM 17 S LIG 1 1.386 5.290 -1.012 0.00 0.00 -0.100 S ATOM 18 C LIG 1 2.672 5.955 -1.922 0.00 0.00 +0.045 A ATOM 19 C LIG 1 3.861 5.935 -1.228 0.00 0.00 +0.008 A ATOM 20 C LIG 1 3.712 5.360 0.067 0.00 0.00 +0.013 A ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 3 11 BRANCH 1 21 ATOM 21 C LIG 1 -1.470 -0.150 0.121 0.00 0.00 +0.141 C BRANCH 21 22 ATOM 22 N LIG 1 -1.825 0.312 -1.240 0.00 0.00 -0.303 NA ATOM 23 H LIG 1 -2.794 0.094 -1.457 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 -0.955 -0.207 -2.308 0.00 0.00 +0.054 C ATOM 25 C LIG 1 -1.191 0.622 -3.588 0.00 0.00 +0.019 C ATOM 26 C LIG 1 -2.223 -0.016 -4.510 0.00 0.00 +0.002 C ATOM 27 C LIG 1 -1.774 -1.401 -4.980 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -0.873 -2.122 -3.974 0.00 0.00 +0.002 C ATOM 29 C LIG 1 -1.197 -1.714 -2.542 0.00 0.00 +0.019 C ENDBRANCH 22 24 ENDBRANCH 21 22 BRANCH 21 30 ATOM 30 C LIG 1 -2.567 0.244 1.132 0.00 0.00 +0.028 C BRANCH 30 31 ATOM 31 C LIG 1 -3.897 -0.487 0.913 0.00 0.00 +0.003 C BRANCH 31 32 ATOM 32 C LIG 1 -4.903 -0.145 2.018 0.00 0.00 +0.015 C BRANCH 32 33 ATOM 33 C LIG 1 -6.245 -0.852 1.784 0.00 0.00 +0.084 C BRANCH 33 35 ATOM 34 C LIG 1 -7.647 0.713 3.020 0.00 0.00 +0.104 C ATOM 35 N LIG 1 -7.191 -0.674 2.897 0.00 0.00 -0.308 NA ATOM 36 C LIG 1 -8.348 -1.556 2.715 0.00 0.00 +0.104 C ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 21 30 ENDBRANCH 1 21 BRANCH 6 37 ATOM 37 O LIG 1 5.146 -1.321 0.728 0.00 0.00 -0.410 OA BRANCH 37 38 ATOM 38 C LIG 1 6.237 -1.950 0.121 0.00 0.00 +0.151 A ATOM 39 C LIG 1 6.396 -1.929 -1.267 0.00 0.00 +0.083 A ATOM 40 CL LIG 1 5.248 -1.153 -2.295 0.00 0.00 -0.080 Cl ATOM 41 C LIG 1 7.516 -2.534 -1.838 0.00 0.00 +0.024 A ATOM 42 C LIG 1 8.472 -3.143 -1.020 0.00 0.00 +0.002 A ATOM 43 C LIG 1 8.315 -3.142 0.368 0.00 0.00 +0.004 A ATOM 44 C LIG 1 7.197 -2.539 0.945 0.00 0.00 +0.048 A ENDBRANCH 37 38 ENDBRANCH 6 37 TORSDOF 13