REMARK Name = BDB033203 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.379 0.046 -1.565 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -2.085 -0.090 -0.168 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.628 0.309 -0.501 0.00 0.00 +0.004 C ATOM 4 C LIG 1 0.342 -0.870 -0.704 0.00 0.00 +0.025 C ATOM 5 C LIG 1 1.805 -0.393 -0.744 0.00 0.00 +0.085 C ATOM 6 N LIG 1 1.890 1.004 -1.162 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 1.273 1.915 -0.190 0.00 0.00 +0.085 C ATOM 8 C LIG 1 -0.018 1.354 0.429 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -1.233 0.878 -1.808 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -4.805 -0.306 -1.645 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -3.637 0.241 -2.171 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -3.658 0.962 -3.317 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -4.842 1.143 -3.917 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -6.021 0.684 -3.484 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -5.969 -0.032 -2.344 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -4.772 -1.009 -0.467 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -6.498 -2.015 0.852 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -5.677 -2.027 -0.284 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -5.747 -3.099 -1.180 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -6.658 -4.130 -0.950 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -7.475 -4.096 0.178 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -8.346 -5.089 0.387 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -7.401 -3.053 1.090 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -7.396 0.056 1.920 0.00 0.00 -0.292 N ATOM 25 C LIG 1 -6.384 -0.926 1.839 0.00 0.00 +0.251 C ATOM 26 O LIG 1 -5.393 -0.960 2.565 0.00 0.00 -0.270 OA BRANCH 24 28 ATOM 27 C LIG 1 -8.444 1.622 3.647 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -7.184 1.087 2.970 0.00 0.00 +0.070 C ATOM 29 C LIG 1 -6.287 2.229 2.483 0.00 0.00 +0.028 C ENDBRANCH 24 28 BRANCH 24 30 ATOM 30 C LIG 1 -8.476 0.167 0.901 0.00 0.00 +0.070 C ATOM 31 C LIG 1 -9.851 -0.226 1.448 0.00 0.00 +0.028 C ATOM 32 C LIG 1 -8.515 1.504 0.160 0.00 0.00 +0.028 C ENDBRANCH 24 30 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 33 ATOM 33 C LIG 1 3.230 1.432 -1.591 0.00 0.00 +0.116 C BRANCH 33 34 ATOM 34 C LIG 1 4.408 1.299 -0.587 0.00 0.00 +0.132 C ATOM 35 O LIG 1 4.781 -0.077 -0.389 0.00 0.00 -0.374 OA ATOM 36 C LIG 1 5.857 -0.507 -1.228 0.00 0.00 +0.180 C ATOM 37 C LIG 1 7.161 0.207 -0.817 0.00 0.00 +0.103 C ATOM 38 C LIG 1 6.897 1.668 -0.425 0.00 0.00 +0.025 C ATOM 39 C LIG 1 5.598 2.164 -1.046 0.00 0.00 +0.034 C BRANCH 37 40 ATOM 40 N LIG 1 7.761 -0.470 0.368 0.00 0.00 -0.174 NA ATOM 41 H LIG 1 7.046 -0.867 0.981 0.00 0.00 +0.149 HD BRANCH 40 42 ATOM 42 S LIG 1 8.945 -1.609 0.050 0.00 0.00 +0.097 S ATOM 43 O LIG 1 8.530 -2.358 -1.112 0.00 0.00 -0.141 OA ATOM 44 O LIG 1 9.270 -2.252 1.297 0.00 0.00 -0.141 OA BRANCH 42 45 ATOM 45 N LIG 1 10.193 -0.565 -0.387 0.00 0.00 -0.162 NA ATOM 46 C LIG 1 11.273 -1.161 -1.225 0.00 0.00 +0.138 C ATOM 47 C LIG 1 12.309 -1.890 -0.368 0.00 0.00 +0.177 C ATOM 48 O LIG 1 12.883 -1.003 0.603 0.00 0.00 -0.377 OA ATOM 49 C LIG 1 11.868 -0.507 1.489 0.00 0.00 +0.177 C ATOM 50 C LIG 1 10.781 0.258 0.720 0.00 0.00 +0.138 C ENDBRANCH 42 45 ENDBRANCH 40 42 ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 11