REMARK Name = BDB061680 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.169 1.200 0.355 0.00 0.00 +0.197 C ATOM 2 C LIG 1 -2.551 0.818 -1.091 0.00 0.00 +0.237 C ATOM 3 O LIG 1 -3.662 1.087 -1.559 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -1.622 0.254 -1.920 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -2.051 0.027 -2.815 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -0.571 -0.696 -1.524 0.00 0.00 +0.169 C ATOM 7 C LIG 1 0.713 -0.507 -2.347 0.00 0.00 +0.101 C ATOM 8 S LIG 1 1.486 1.146 -2.176 0.00 0.00 -0.154 S ATOM 9 C LIG 1 2.024 1.059 -0.439 0.00 0.00 +0.105 C ATOM 10 C LIG 1 2.684 2.348 0.014 0.00 0.00 -0.016 A ATOM 11 C LIG 1 1.937 3.538 0.226 0.00 0.00 +0.064 A ATOM 12 C LIG 1 2.587 4.723 0.614 0.00 0.00 +0.015 A ATOM 13 C LIG 1 3.962 4.750 0.814 0.00 0.00 +0.001 A ATOM 14 C LIG 1 4.705 3.593 0.614 0.00 0.00 +0.009 A ATOM 15 C LIG 1 0.465 3.681 0.033 0.00 0.00 +0.340 C ATOM 16 O LIG 1 -0.057 4.705 -0.378 0.00 0.00 -0.245 OA ATOM 17 O LIG 1 -0.191 2.582 0.470 0.00 0.00 -0.459 OA ATOM 18 C LIG 1 4.094 2.390 0.209 0.00 0.00 -0.013 A ATOM 19 C LIG 1 -1.630 2.635 0.360 0.00 0.00 +0.264 C ENDROOT BRANCH 18 20 ATOM 20 C LIG 1 4.964 1.224 -0.008 0.00 0.00 -0.017 A ATOM 21 C LIG 1 5.414 0.456 1.079 0.00 0.00 +0.010 A ATOM 22 C LIG 1 6.222 -0.665 0.876 0.00 0.00 +0.027 A ATOM 23 C LIG 1 6.593 -1.017 -0.423 0.00 0.00 +0.088 A ATOM 24 C LIG 1 6.153 -0.272 -1.519 0.00 0.00 +0.027 A ATOM 25 C LIG 1 5.348 0.850 -1.307 0.00 0.00 +0.010 A BRANCH 23 26 ATOM 26 S LIG 1 7.589 -2.463 -0.694 0.00 0.00 -0.006 S ATOM 27 O LIG 1 7.240 -2.991 -1.999 0.00 0.00 -0.170 OA ATOM 28 O LIG 1 7.486 -3.291 0.493 0.00 0.00 -0.170 OA ATOM 29 C LIG 1 9.238 -1.815 -0.775 0.00 0.00 +0.200 C ENDBRANCH 23 26 ENDBRANCH 18 20 BRANCH 6 30 ATOM 30 C LIG 1 -1.101 -2.122 -1.808 0.00 0.00 +0.236 C ATOM 31 N LIG 1 -0.553 -3.189 -1.095 0.00 0.00 -0.306 N ATOM 32 C LIG 1 0.157 -3.022 0.165 0.00 0.00 +0.131 C ATOM 33 C LIG 1 -1.147 -4.499 -1.311 0.00 0.00 +0.131 C ATOM 34 O LIG 1 -1.934 -2.295 -2.705 0.00 0.00 -0.274 OA ENDBRANCH 6 30 BRANCH 1 36 ATOM 35 C LIG 1 -3.737 -0.204 1.614 0.00 0.00 +0.234 C ATOM 36 N LIG 1 -3.370 1.052 1.171 0.00 0.00 -0.300 N ATOM 37 H LIG 1 -4.146 1.682 0.951 0.00 0.00 +0.150 HD ATOM 38 O LIG 1 -2.934 -1.138 1.639 0.00 0.00 -0.274 OA BRANCH 35 42 ATOM 39 C LIG 1 -7.471 1.311 -0.528 0.00 0.00 +0.109 C ATOM 40 C LIG 1 -6.433 1.190 0.556 0.00 0.00 +0.213 C ATOM 41 N LIG 1 -6.185 -0.069 1.055 0.00 0.00 -0.290 N ATOM 42 C LIG 1 -5.197 -0.311 2.122 0.00 0.00 +0.162 C ATOM 43 C LIG 1 -5.515 -1.732 2.614 0.00 0.00 +0.033 C ATOM 44 C LIG 1 -6.959 -1.959 2.188 0.00 0.00 +0.021 C ATOM 45 C LIG 1 -7.037 -1.230 0.859 0.00 0.00 +0.108 C ATOM 46 O LIG 1 -5.825 2.179 0.969 0.00 0.00 -0.276 OA ENDBRANCH 35 42 ENDBRANCH 1 36 TORSDOF 5