REMARK Name = BDB033344 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.514 -0.857 -0.644 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -1.184 -0.343 -0.856 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -1.494 0.764 0.181 0.00 0.00 +0.004 C ATOM 4 C LIG 1 -0.942 0.485 1.581 0.00 0.00 +0.025 C ATOM 5 C LIG 1 0.587 0.626 1.567 0.00 0.00 +0.085 C ATOM 6 N LIG 1 1.082 1.562 0.544 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 0.164 2.680 0.336 0.00 0.00 +0.085 C ATOM 8 C LIG 1 -1.170 2.198 -0.254 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -2.967 0.366 -0.031 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -4.127 -2.511 0.135 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -2.811 -2.151 -0.145 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -1.800 -3.032 0.018 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -2.113 -4.241 0.508 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -3.337 -4.664 0.854 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -4.327 -3.772 0.664 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -5.153 -1.627 -0.056 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -7.491 -1.574 -0.482 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -6.213 -2.028 -0.839 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -6.056 -2.791 -2.002 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -7.177 -3.142 -2.757 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -8.444 -2.723 -2.356 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -9.511 -3.071 -3.084 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -8.616 -1.943 -1.221 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -7.461 0.617 0.678 0.00 0.00 -0.295 N ATOM 25 C LIG 1 -7.677 -0.767 0.734 0.00 0.00 +0.250 C ATOM 26 O LIG 1 -8.019 -1.378 1.744 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 -7.504 1.353 1.959 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -6.099 1.465 2.557 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -8.173 2.725 1.866 0.00 0.00 +0.028 C ENDBRANCH 24 27 BRANCH 24 31 ATOM 30 C LIG 1 -8.170 1.774 -1.410 0.00 0.00 +0.024 C ATOM 31 C LIG 1 -7.012 1.321 -0.534 0.00 0.00 +0.105 C ENDBRANCH 24 31 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 32 ATOM 32 C LIG 1 2.457 2.023 0.816 0.00 0.00 +0.116 C BRANCH 32 33 ATOM 33 C LIG 1 3.532 0.902 0.815 0.00 0.00 +0.132 C ATOM 34 O LIG 1 3.560 0.294 -0.486 0.00 0.00 -0.374 OA ATOM 35 C LIG 1 4.620 -0.649 -0.636 0.00 0.00 +0.180 C ATOM 36 C LIG 1 5.990 0.051 -0.598 0.00 0.00 +0.102 C ATOM 37 C LIG 1 5.883 1.456 0.011 0.00 0.00 +0.025 C ATOM 38 C LIG 1 4.915 1.471 1.189 0.00 0.00 +0.034 C BRANCH 36 39 ATOM 39 N LIG 1 6.962 -0.728 0.203 0.00 0.00 -0.189 NA ATOM 40 H LIG 1 6.712 -0.940 1.171 0.00 0.00 +0.148 HD BRANCH 39 41 ATOM 41 S LIG 1 7.777 -1.998 -0.527 0.00 0.00 +0.031 S ATOM 42 O LIG 1 8.333 -2.783 0.553 0.00 0.00 -0.158 OA ATOM 43 O LIG 1 6.886 -2.587 -1.501 0.00 0.00 -0.158 OA BRANCH 41 44 ATOM 44 C LIG 1 9.114 -1.172 -1.388 0.00 0.00 +0.200 C BRANCH 44 45 ATOM 45 C LIG 1 10.008 -0.396 -0.426 0.00 0.00 +0.108 C BRANCH 45 46 ATOM 46 N LIG 1 11.139 0.340 -1.023 0.00 0.00 -0.307 NA ATOM 47 C LIG 1 12.120 -0.541 -1.653 0.00 0.00 +0.104 C ATOM 48 C LIG 1 10.717 1.398 -1.936 0.00 0.00 +0.104 C ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 41 44 ENDBRANCH 39 41 ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 13