REMARK Name = BDB030093 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.568 -2.134 0.151 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 0.549 -2.432 1.141 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 1.961 -1.593 -0.194 0.00 0.00 -0.228 N ATOM 4 H LIG 1 2.003 -0.994 -1.024 0.00 0.00 +0.171 HD ATOM 5 C LIG 1 2.805 -1.381 0.881 0.00 0.00 +0.262 C ATOM 6 O LIG 1 2.558 -1.849 1.992 0.00 0.00 -0.269 OA BRANCH 5 7 ATOM 7 C LIG 1 4.022 -0.557 0.661 0.00 0.00 +0.075 A ATOM 8 C LIG 1 4.332 0.014 -0.572 0.00 0.00 +0.154 A ATOM 9 F LIG 1 3.515 -0.162 -1.624 0.00 0.00 -0.203 F ATOM 10 C LIG 1 5.489 0.776 -0.724 0.00 0.00 +0.077 A ATOM 11 CL LIG 1 5.874 1.480 -2.248 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 6.345 0.977 0.358 0.00 0.00 +0.033 A ATOM 13 C LIG 1 6.054 0.417 1.611 0.00 0.00 +0.004 A ATOM 14 C LIG 1 4.888 -0.351 1.750 0.00 0.00 +0.026 A BRANCH 13 15 ATOM 15 C LIG 1 6.965 0.650 2.721 0.00 0.00 +0.089 A ATOM 16 N LIG 1 8.125 1.382 2.592 0.00 0.00 -0.236 NA ATOM 17 C LIG 1 8.677 1.387 3.785 0.00 0.00 +0.199 A ATOM 18 N LIG 1 7.924 0.687 4.680 0.00 0.00 -0.339 N ATOM 19 C LIG 1 8.236 0.493 6.072 0.00 0.00 +0.150 C ATOM 20 C LIG 1 6.826 0.207 4.020 0.00 0.00 +0.115 A ENDBRANCH 13 15 ENDBRANCH 5 7 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 S LIG 1 -0.686 -1.005 -0.117 0.00 0.00 +0.045 S ATOM 22 O LIG 1 -1.022 -0.433 1.167 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 -0.283 -0.182 -1.238 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 -2.003 -2.100 -0.632 0.00 0.00 +0.192 C BRANCH 24 30 ATOM 25 N LIG 1 -4.363 2.382 -1.713 0.00 0.00 -0.300 N ATOM 26 H LIG 1 -3.873 2.094 -0.881 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 -5.161 1.427 -2.286 0.00 0.00 +0.302 C ATOM 28 N LIG 1 -4.720 0.121 -2.135 0.00 0.00 -0.285 N ATOM 29 C LIG 1 -3.358 -0.282 -1.791 0.00 0.00 +0.114 C ATOM 30 C LIG 1 -3.368 -1.397 -0.725 0.00 0.00 +0.032 C ATOM 31 C LIG 1 -4.486 -2.454 -0.982 0.00 0.00 -0.006 C ATOM 32 C LIG 1 -5.591 -2.342 0.075 0.00 0.00 +0.008 C ATOM 33 C LIG 1 -5.064 -2.329 -2.398 0.00 0.00 +0.022 C ATOM 34 C LIG 1 -5.574 -0.920 -2.694 0.00 0.00 +0.109 C ATOM 35 O LIG 1 -6.195 1.710 -2.885 0.00 0.00 -0.253 OA BRANCH 25 37 ATOM 36 C LIG 1 -5.764 4.163 -0.750 0.00 0.00 +0.024 C ATOM 37 C LIG 1 -4.713 3.786 -1.780 0.00 0.00 +0.102 C ENDBRANCH 25 37 ENDBRANCH 24 30 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 7