REMARK Name = BDB020900 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.624 1.524 0.671 0.00 0.00 +0.233 C ATOM 2 N LIG 1 0.451 1.232 -0.040 0.00 0.00 -0.299 N ATOM 3 C LIG 1 -0.812 1.682 0.554 0.00 0.00 +0.122 C ATOM 4 C LIG 1 -1.991 0.756 0.244 0.00 0.00 +0.112 C ATOM 5 C LIG 1 -2.072 0.505 -1.272 0.00 0.00 +0.089 C ATOM 6 C LIG 1 -0.741 0.009 -1.843 0.00 0.00 +0.042 C ATOM 7 C LIG 1 0.403 0.948 -1.474 0.00 0.00 +0.109 C ATOM 8 O LIG 1 1.575 2.008 1.807 0.00 0.00 -0.274 OA ENDROOT BRANCH 5 9 ATOM 9 N LIG 1 -3.175 -0.370 -1.652 0.00 0.00 -0.295 N ATOM 10 H LIG 1 -2.991 -1.121 -2.304 0.00 0.00 +0.151 HD ATOM 11 C LIG 1 -4.485 0.031 -1.582 0.00 0.00 +0.307 C ATOM 12 N LIG 1 -5.419 -0.878 -2.073 0.00 0.00 -0.255 N ATOM 13 C LIG 1 -5.322 -2.311 -2.059 0.00 0.00 +0.041 A ATOM 14 C LIG 1 -6.230 -3.079 -2.820 0.00 0.00 -0.026 A ATOM 15 C LIG 1 -6.150 -4.483 -2.809 0.00 0.00 +0.005 A ATOM 16 C LIG 1 -5.186 -5.134 -2.046 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -4.311 -4.388 -1.267 0.00 0.00 +0.002 A ATOM 18 C LIG 1 -7.347 -2.446 -3.614 0.00 0.00 +0.038 C ATOM 19 C LIG 1 -7.142 -0.956 -3.817 0.00 0.00 +0.024 C ATOM 20 C LIG 1 -4.388 -2.993 -1.266 0.00 0.00 +0.024 A ATOM 21 C LIG 1 -6.699 -0.323 -2.511 0.00 0.00 +0.115 C ATOM 22 O LIG 1 -4.782 1.160 -1.192 0.00 0.00 -0.252 OA ENDBRANCH 5 9 BRANCH 4 23 ATOM 23 C LIG 1 -1.873 -0.510 1.091 0.00 0.00 +0.220 C ATOM 24 N LIG 1 -2.095 -0.292 2.433 0.00 0.00 -0.310 N ATOM 25 H LIG 1 -2.536 0.568 2.732 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 -1.583 -1.615 0.644 0.00 0.00 -0.275 OA BRANCH 24 27 ATOM 27 C LIG 1 -2.018 -1.364 3.397 0.00 0.00 +0.146 C BRANCH 27 28 ATOM 28 C LIG 1 -1.603 -0.782 4.711 0.00 0.00 +0.007 A ATOM 29 S LIG 1 -2.486 -1.146 6.134 0.00 0.00 -0.100 S ATOM 30 C LIG 1 -1.449 -0.191 7.101 0.00 0.00 +0.045 A ATOM 31 C LIG 1 -0.447 0.396 6.362 0.00 0.00 +0.008 A ATOM 32 C LIG 1 -0.534 0.053 4.982 0.00 0.00 +0.013 A ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 4 23 BRANCH 1 33 ATOM 33 C LIG 1 2.989 1.192 0.018 0.00 0.00 +0.141 C BRANCH 33 34 ATOM 34 N LIG 1 3.269 -0.262 -0.005 0.00 0.00 -0.303 NA ATOM 35 H LIG 1 2.630 -0.708 -0.662 0.00 0.00 +0.123 HD BRANCH 34 36 ATOM 36 C LIG 1 3.283 -1.080 1.216 0.00 0.00 +0.054 C ATOM 37 C LIG 1 1.884 -1.600 1.601 0.00 0.00 +0.019 C ATOM 38 C LIG 1 1.969 -2.640 2.720 0.00 0.00 +0.002 C ATOM 39 C LIG 1 2.719 -2.107 3.936 0.00 0.00 +0.000 C ATOM 40 C LIG 1 4.096 -1.571 3.560 0.00 0.00 +0.002 C ATOM 41 C LIG 1 4.009 -0.525 2.447 0.00 0.00 +0.019 C ENDBRANCH 34 36 ENDBRANCH 33 34 BRANCH 33 42 ATOM 42 C LIG 1 4.149 2.033 0.591 0.00 0.00 +0.028 C BRANCH 42 43 ATOM 43 C LIG 1 4.078 3.531 0.245 0.00 0.00 +0.003 C BRANCH 43 44 ATOM 44 C LIG 1 4.118 3.886 -1.247 0.00 0.00 +0.015 C BRANCH 44 45 ATOM 45 C LIG 1 5.366 3.353 -1.963 0.00 0.00 +0.084 C BRANCH 45 47 ATOM 46 C LIG 1 6.823 3.559 -3.866 0.00 0.00 +0.104 C ATOM 47 N LIG 1 5.487 3.860 -3.342 0.00 0.00 -0.308 NA ATOM 48 C LIG 1 4.472 3.288 -4.229 0.00 0.00 +0.104 C ENDBRANCH 45 47 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 33 42 ENDBRANCH 1 33 TORSDOF 12