REMARK Name = BDB038644 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.465 1.109 -0.599 0.00 0.00 +0.129 A ATOM 2 N LIG 1 -2.149 2.277 -0.641 0.00 0.00 -0.236 NA ATOM 3 C LIG 1 -3.474 2.267 -0.920 0.00 0.00 +0.047 A ATOM 4 C LIG 1 -4.138 1.074 -1.191 0.00 0.00 +0.032 A ATOM 5 C LIG 1 -3.460 -0.145 -1.119 0.00 0.00 -0.012 A ATOM 6 C LIG 1 -2.094 -0.109 -0.817 0.00 0.00 +0.052 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 4.498 1.013 0.315 0.00 0.00 -0.033 A ATOM 8 C LIG 1 3.394 0.193 0.036 0.00 0.00 +0.018 A ATOM 9 C LIG 1 2.152 0.791 -0.060 0.00 0.00 +0.042 A ATOM 10 C LIG 1 0.853 0.173 -0.360 0.00 0.00 +0.253 C ATOM 11 N LIG 1 -0.085 1.197 -0.342 0.00 0.00 -0.248 N ATOM 12 C LIG 1 0.516 2.491 -0.064 0.00 0.00 +0.151 C ATOM 13 O LIG 1 0.731 -1.014 -0.596 0.00 0.00 -0.270 OA ATOM 14 C LIG 1 1.960 2.157 0.111 0.00 0.00 -0.018 A ATOM 15 C LIG 1 3.033 2.983 0.394 0.00 0.00 +0.006 A ATOM 16 C LIG 1 4.305 2.403 0.497 0.00 0.00 +0.005 A BRANCH 7 17 ATOM 17 C LIG 1 5.880 0.406 0.424 0.00 0.00 +0.116 C BRANCH 17 18 ATOM 18 N LIG 1 5.988 -0.396 1.637 0.00 0.00 -0.309 NA ATOM 19 H LIG 1 5.756 0.192 2.438 0.00 0.00 +0.123 HD BRANCH 18 21 ATOM 20 C LIG 1 8.418 -0.033 2.096 0.00 0.00 +0.024 C ATOM 21 C LIG 1 7.293 -1.040 1.863 0.00 0.00 +0.058 C BRANCH 21 22 ATOM 22 C LIG 1 7.603 -2.101 0.800 0.00 0.00 +0.057 C ATOM 23 C LIG 1 8.383 -1.740 -0.478 0.00 0.00 +0.167 C ATOM 24 O LIG 1 9.595 -2.329 0.055 0.00 0.00 -0.379 OA ATOM 25 C LIG 1 8.819 -3.001 1.080 0.00 0.00 +0.167 C ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 17 18 ENDBRANCH 7 17 ENDBRANCH 1 11 BRANCH 5 26 ATOM 26 C LIG 1 -4.140 -1.431 -1.374 0.00 0.00 -0.007 A ATOM 27 C LIG 1 -5.234 -1.902 -0.604 0.00 0.00 +0.028 A ATOM 28 C LIG 1 -5.808 -3.155 -0.897 0.00 0.00 +0.031 A ATOM 29 C LIG 1 -5.332 -3.934 -1.957 0.00 0.00 +0.052 A ATOM 30 C LIG 1 -4.267 -3.470 -2.731 0.00 0.00 +0.019 A ATOM 31 C LIG 1 -3.677 -2.237 -2.438 0.00 0.00 +0.010 A BRANCH 27 32 ATOM 32 C LIG 1 -5.787 -1.141 0.516 0.00 0.00 +0.164 A ATOM 33 N LIG 1 -7.030 -0.555 0.545 0.00 0.00 -0.317 N ATOM 34 C LIG 1 -8.010 -0.541 -0.504 0.00 0.00 +0.152 C ATOM 35 C LIG 1 -7.147 0.048 1.760 0.00 0.00 +0.225 A ATOM 36 N LIG 1 -6.050 -0.145 2.449 0.00 0.00 -0.138 NA ATOM 37 N LIG 1 -5.195 -0.890 1.667 0.00 0.00 -0.129 NA ENDBRANCH 27 32 BRANCH 29 38 ATOM 38 C LIG 1 -5.941 -5.198 -2.252 0.00 0.00 +0.099 C ATOM 39 N LIG 1 -6.452 -6.211 -2.497 0.00 0.00 -0.191 NA ENDBRANCH 29 38 ENDBRANCH 5 26 BRANCH 3 40 ATOM 40 C LIG 1 -4.198 3.593 -0.957 0.00 0.00 +0.038 C ATOM 41 C LIG 1 -4.349 4.369 0.335 0.00 0.00 +0.010 C ATOM 42 C LIG 1 -5.563 3.760 -0.315 0.00 0.00 +0.010 C ENDBRANCH 3 40 TORSDOF 9