REMARK Name = BDB053989 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.009 0.205 -1.465 0.00 0.00 +0.217 C ATOM 2 N LIG 1 4.781 1.530 -1.075 0.00 0.00 -0.283 N ATOM 3 C LIG 1 5.311 2.142 0.164 0.00 0.00 +0.189 C ATOM 4 C LIG 1 4.509 1.625 1.366 0.00 0.00 +0.069 C ATOM 5 C LIG 1 3.015 1.706 1.101 0.00 0.00 -0.040 A ATOM 6 C LIG 1 2.514 1.876 -0.211 0.00 0.00 -0.023 A ATOM 7 C LIG 1 1.125 1.930 -0.424 0.00 0.00 +0.051 A ATOM 8 C LIG 1 0.238 1.792 0.643 0.00 0.00 +0.121 A ATOM 9 C LIG 1 0.744 1.613 1.933 0.00 0.00 +0.046 A ATOM 10 C LIG 1 2.119 1.565 2.164 0.00 0.00 +0.007 A ATOM 11 C LIG 1 3.455 2.050 -1.394 0.00 0.00 +0.144 C ATOM 12 O LIG 1 4.243 -0.386 -2.228 0.00 0.00 -0.276 OA ENDROOT BRANCH 3 13 ATOM 13 C LIG 1 6.830 2.168 0.340 0.00 0.00 +0.326 C ATOM 14 O LIG 1 7.653 2.402 -0.532 0.00 0.00 -0.249 OA BRANCH 13 15 ATOM 15 O LIG 1 7.245 1.942 1.601 0.00 0.00 -0.479 OA ATOM 16 H LIG 1 8.223 2.016 1.548 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 3 13 BRANCH 1 17 ATOM 17 C LIG 1 6.267 -0.483 -0.951 0.00 0.00 +0.096 C BRANCH 17 18 ATOM 18 C LIG 1 6.352 -1.945 -1.394 0.00 0.00 +0.009 C BRANCH 18 19 ATOM 19 C LIG 1 7.678 -2.632 -1.046 0.00 0.00 +0.000 C BRANCH 19 21 ATOM 20 C LIG 1 8.872 -1.646 0.978 0.00 0.00 +0.004 C ATOM 21 C LIG 1 7.964 -2.750 0.454 0.00 0.00 -0.003 C ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 1 17 BRANCH 8 22 ATOM 22 O LIG 1 -1.126 1.805 0.574 0.00 0.00 -0.492 OA BRANCH 22 23 ATOM 23 C LIG 1 -1.764 1.935 -0.701 0.00 0.00 +0.235 C BRANCH 23 24 ATOM 24 C LIG 1 -1.849 0.600 -1.442 0.00 0.00 +0.100 C BRANCH 24 25 ATOM 25 C LIG 1 -2.810 -0.340 -0.807 0.00 0.00 +0.086 A ATOM 26 C LIG 1 -2.613 -1.252 0.201 0.00 0.00 +0.126 A ATOM 27 C LIG 1 -1.467 -1.657 1.031 0.00 0.00 +0.088 C ATOM 28 O LIG 1 -3.803 -1.874 0.437 0.00 0.00 -0.441 OA ATOM 29 C LIG 1 -4.701 -1.313 -0.455 0.00 0.00 +0.220 A ATOM 30 N LIG 1 -4.124 -0.389 -1.213 0.00 0.00 -0.214 NA BRANCH 29 31 ATOM 31 C LIG 1 -6.062 -1.729 -0.491 0.00 0.00 +0.063 C ATOM 32 C LIG 1 -6.942 -1.192 -1.351 0.00 0.00 -0.022 C BRANCH 32 33 ATOM 33 C LIG 1 -8.386 -1.594 -1.429 0.00 0.00 +0.027 C BRANCH 33 34 ATOM 34 C LIG 1 -9.348 -0.430 -1.164 0.00 0.00 +0.007 C BRANCH 34 35 ATOM 35 C LIG 1 -9.246 0.208 0.236 0.00 0.00 -0.017 C ATOM 36 C LIG 1 -10.199 1.403 0.329 0.00 0.00 +0.007 C ATOM 37 C LIG 1 -9.559 -0.787 1.354 0.00 0.00 +0.007 C ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 29 31 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 8 22 TORSDOF 14