REMARK Name = BDB034243 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.748 2.486 -1.103 0.00 0.00 -0.487 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.209 1.516 -1.220 0.00 0.00 +0.121 A ATOM 3 C LIG 1 -1.231 1.255 -0.300 0.00 0.00 +0.051 A ATOM 4 C LIG 1 -2.117 0.225 -0.580 0.00 0.00 -0.015 A ATOM 5 C LIG 1 -3.291 -0.259 0.206 0.00 0.00 +0.144 C ATOM 6 N LIG 1 -3.753 -1.397 -0.579 0.00 0.00 -0.282 N ATOM 7 C LIG 1 -3.062 -1.521 -1.776 0.00 0.00 +0.248 C ATOM 8 O LIG 1 -3.274 -2.300 -2.685 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -1.993 -0.517 -1.753 0.00 0.00 +0.042 A ATOM 10 C LIG 1 -1.006 -0.275 -2.686 0.00 0.00 +0.017 A ATOM 11 C LIG 1 -0.109 0.757 -2.406 0.00 0.00 +0.046 A BRANCH 6 12 ATOM 12 C LIG 1 -5.028 -2.066 -0.353 0.00 0.00 +0.163 C ATOM 13 C LIG 1 -6.230 -1.161 -0.673 0.00 0.00 +0.240 C ATOM 14 O LIG 1 -6.152 -0.075 -1.242 0.00 0.00 -0.273 OA ATOM 15 N LIG 1 -7.451 -1.640 -0.256 0.00 0.00 -0.255 N ATOM 16 H LIG 1 -8.232 -1.028 -0.453 0.00 0.00 +0.158 HD ATOM 17 C LIG 1 -7.651 -2.490 0.802 0.00 0.00 +0.219 C ATOM 18 O LIG 1 -8.736 -2.548 1.372 0.00 0.00 -0.275 OA ATOM 19 C LIG 1 -6.477 -3.350 1.208 0.00 0.00 +0.098 C ATOM 20 C LIG 1 -5.168 -2.587 1.075 0.00 0.00 +0.041 C ENDBRANCH 6 12 ENDBRANCH 1 2 BRANCH 1 22 ATOM 21 C LIG 1 1.560 2.332 1.284 0.00 0.00 +0.097 C ATOM 22 C LIG 1 0.903 3.161 0.143 0.00 0.00 +0.190 C ATOM 23 C LIG 1 1.878 4.321 -0.055 0.00 0.00 +0.046 C ATOM 24 C LIG 1 2.384 4.657 1.341 0.00 0.00 +0.005 C ATOM 25 C LIG 1 2.086 3.439 2.217 0.00 0.00 +0.023 C BRANCH 21 28 ATOM 26 C LIG 1 4.362 0.395 1.081 0.00 0.00 +0.047 C ATOM 27 C LIG 1 3.851 1.725 0.451 0.00 0.00 +0.094 C ATOM 28 N LIG 1 2.485 1.300 0.801 0.00 0.00 -0.295 NA ATOM 29 C LIG 1 3.021 0.438 1.870 0.00 0.00 +0.094 C BRANCH 26 34 ATOM 30 C LIG 1 5.207 -3.092 -1.561 0.00 0.00 +0.087 A ATOM 31 C LIG 1 6.115 -2.691 -0.590 0.00 0.00 +0.141 A ATOM 32 F LIG 1 7.272 -3.350 -0.425 0.00 0.00 -0.204 F ATOM 33 C LIG 1 5.848 -1.598 0.236 0.00 0.00 +0.043 A ATOM 34 C LIG 1 4.655 -0.857 0.123 0.00 0.00 -0.039 A ATOM 35 C LIG 1 3.750 -1.286 -0.872 0.00 0.00 +0.005 A ATOM 36 C LIG 1 4.014 -2.383 -1.702 0.00 0.00 +0.022 A BRANCH 30 38 ATOM 37 N LIG 1 5.696 -5.120 -3.095 0.00 0.00 -0.191 NA ATOM 38 C LIG 1 5.491 -4.213 -2.400 0.00 0.00 +0.102 C ENDBRANCH 30 38 ENDBRANCH 26 34 ENDBRANCH 21 28 ENDBRANCH 1 22 TORSDOF 6