REMARK Name = BDB025903 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.221 -1.068 -0.254 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.545 0.162 -0.064 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.848 0.197 0.070 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.615 -0.983 0.030 0.00 0.00 +0.022 A ATOM 5 C LIG 1 0.922 -2.188 -0.164 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.590 -3.352 -0.198 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.465 -2.239 -0.306 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -5.361 -1.798 2.266 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.660 -1.964 0.910 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -5.476 -1.468 -0.224 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -6.795 -2.092 -0.311 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.750 -1.584 -1.521 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -4.965 -0.273 -2.286 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -3.224 -1.889 -1.400 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.632 -1.059 -0.339 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -3.273 -1.244 0.991 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 3.078 -0.942 0.188 0.00 0.00 +0.021 A ATOM 18 C LIG 1 3.954 -1.734 -0.527 0.00 0.00 +0.124 A ATOM 19 N LIG 1 5.301 -1.710 -0.399 0.00 0.00 -0.222 NA ATOM 20 C LIG 1 5.832 -0.857 0.489 0.00 0.00 +0.218 A ATOM 21 N LIG 1 5.070 -0.044 1.237 0.00 0.00 -0.222 NA ATOM 22 C LIG 1 3.729 -0.104 1.071 0.00 0.00 +0.124 A BRANCH 20 23 ATOM 23 N LIG 1 7.200 -0.830 0.664 0.00 0.00 -0.295 N ATOM 24 C LIG 1 7.750 0.296 1.423 0.00 0.00 +0.136 C ATOM 25 C LIG 1 9.281 0.180 1.479 0.00 0.00 +0.179 C ATOM 26 O LIG 1 9.909 0.184 0.187 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 9.071 -0.337 -0.857 0.00 0.00 +0.179 C ATOM 28 C LIG 1 8.063 -1.395 -0.377 0.00 0.00 +0.136 C ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 2 29 ATOM 29 N LIG 1 -1.365 1.311 -0.063 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -2.341 1.074 -0.230 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -1.010 2.610 0.218 0.00 0.00 +0.248 C ATOM 32 O LIG 1 0.085 3.002 0.602 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -2.104 3.609 0.072 0.00 0.00 +0.043 A ATOM 34 C LIG 1 -2.101 4.729 0.914 0.00 0.00 +0.054 A ATOM 35 C LIG 1 -3.107 5.684 0.794 0.00 0.00 +0.162 A ATOM 36 F LIG 1 -3.102 6.745 1.612 0.00 0.00 -0.202 F ATOM 37 C LIG 1 -4.106 5.545 -0.158 0.00 0.00 +0.193 A ATOM 38 F LIG 1 -5.071 6.470 -0.266 0.00 0.00 -0.199 F ATOM 39 C LIG 1 -4.097 4.444 -1.002 0.00 0.00 +0.162 A ATOM 40 F LIG 1 -5.048 4.305 -1.936 0.00 0.00 -0.202 F ATOM 41 C LIG 1 -3.103 3.473 -0.900 0.00 0.00 +0.054 A ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 5