REMARK Name = BDB025919 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.040 -1.115 0.028 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.619 0.234 -0.061 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.743 0.557 -0.077 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.731 -0.444 -0.015 0.00 0.00 +0.022 A ATOM 5 C LIG 1 1.289 -1.773 0.072 0.00 0.00 +0.133 A ATOM 6 F LIG 1 2.180 -2.776 0.130 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.064 -2.111 0.097 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -4.949 -3.650 -1.724 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.446 -2.585 -0.744 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -5.000 -2.745 0.636 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -4.737 -4.064 1.212 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.474 -1.624 1.475 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -5.001 -1.645 2.914 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -2.921 -1.501 1.469 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.426 -1.390 0.075 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -2.892 -2.493 -0.792 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 3.161 -0.103 -0.040 0.00 0.00 +0.021 A ATOM 18 C LIG 1 4.111 -0.711 0.754 0.00 0.00 +0.124 A ATOM 19 N LIG 1 5.430 -0.410 0.752 0.00 0.00 -0.222 NA ATOM 20 C LIG 1 5.853 0.548 -0.086 0.00 0.00 +0.218 A ATOM 21 N LIG 1 5.011 1.203 -0.901 0.00 0.00 -0.222 NA ATOM 22 C LIG 1 3.702 0.867 -0.861 0.00 0.00 +0.124 A BRANCH 20 23 ATOM 23 N LIG 1 7.188 0.896 -0.091 0.00 0.00 -0.295 N ATOM 24 C LIG 1 7.647 1.756 -1.184 0.00 0.00 +0.136 C ATOM 25 C LIG 1 9.157 2.003 -1.042 0.00 0.00 +0.179 C ATOM 26 O LIG 1 9.946 0.803 -1.080 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 9.242 -0.357 -0.605 0.00 0.00 +0.179 C ATOM 28 C LIG 1 8.169 -0.047 0.452 0.00 0.00 +0.136 C ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 2 29 ATOM 29 N LIG 1 -1.647 1.190 -0.144 0.00 0.00 -0.279 N ATOM 30 H LIG 1 -2.591 0.798 -0.145 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -1.574 2.557 -0.252 0.00 0.00 +0.268 C ATOM 32 O LIG 1 -0.550 3.230 -0.307 0.00 0.00 -0.268 OA BRANCH 31 33 ATOM 33 C LIG 1 -2.912 3.180 -0.301 0.00 0.00 +0.148 A ATOM 34 N LIG 1 -4.048 2.454 -0.220 0.00 0.00 -0.169 NA ATOM 35 N LIG 1 -5.031 3.366 -0.305 0.00 0.00 -0.272 N ATOM 36 H LIG 1 -5.996 3.044 -0.271 0.00 0.00 +0.189 HD ATOM 37 C LIG 1 -4.582 4.646 -0.429 0.00 0.00 +0.139 A ATOM 38 C LIG 1 -3.207 4.562 -0.429 0.00 0.00 +0.066 A BRANCH 37 39 ATOM 39 C LIG 1 -5.522 5.771 -0.530 0.00 0.00 +0.434 C ATOM 40 F LIG 1 -6.810 5.344 -0.487 0.00 0.00 -0.164 F ATOM 41 F LIG 1 -5.364 6.654 0.483 0.00 0.00 -0.164 F ATOM 42 F LIG 1 -5.370 6.453 -1.690 0.00 0.00 -0.164 F ENDBRANCH 37 39 ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 6