REMARK Name = BDB028121 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.506 -4.032 -1.496 0.00 0.00 +0.046 C ATOM 2 C LIG 1 -2.270 -3.199 -1.628 0.00 0.00 -0.014 A ATOM 3 C LIG 1 -1.025 -3.858 -1.761 0.00 0.00 +0.135 A ATOM 4 N LIG 1 -0.669 -5.185 -1.686 0.00 0.00 -0.128 NA ATOM 5 N LIG 1 0.656 -5.271 -1.788 0.00 0.00 -0.063 NA ATOM 6 N LIG 1 1.123 -4.018 -1.958 0.00 0.00 -0.227 N ATOM 7 C LIG 1 2.539 -3.719 -1.922 0.00 0.00 +0.147 C ATOM 8 C LIG 1 2.938 -3.124 -0.569 0.00 0.00 +0.023 C ATOM 9 C LIG 1 4.233 -2.314 -0.640 0.00 0.00 +0.002 C ATOM 10 C LIG 1 4.400 -1.464 0.623 0.00 0.00 +0.000 C ATOM 11 C LIG 1 5.593 -0.510 0.517 0.00 0.00 +0.005 C ATOM 12 C LIG 1 5.649 0.504 1.669 0.00 0.00 +0.041 C ATOM 13 C LIG 1 4.494 1.475 1.683 0.00 0.00 +0.029 A ATOM 14 C LIG 1 4.329 2.413 0.659 0.00 0.00 +0.165 A ATOM 15 F LIG 1 5.227 2.472 -0.335 0.00 0.00 -0.202 F ATOM 16 C LIG 1 3.241 3.284 0.642 0.00 0.00 +0.174 A ATOM 17 F LIG 1 3.109 4.143 -0.379 0.00 0.00 -0.202 F ATOM 18 C LIG 1 2.293 3.235 1.660 0.00 0.00 +0.113 A ATOM 19 C LIG 1 1.189 4.198 1.648 0.00 0.00 +0.253 C ATOM 20 N LIG 1 -0.124 3.753 1.553 0.00 0.00 -0.293 N ATOM 21 C LIG 1 -0.562 2.361 1.438 0.00 0.00 +0.143 C ATOM 22 C LIG 1 -1.648 2.162 0.400 0.00 0.00 -0.027 A ATOM 23 C LIG 1 -2.255 3.248 -0.254 0.00 0.00 -0.041 A ATOM 24 C LIG 1 -3.199 3.010 -1.259 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -3.563 1.705 -1.598 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -3.006 0.607 -0.926 0.00 0.00 -0.039 A ATOM 27 C LIG 1 -3.433 -0.832 -1.312 0.00 0.00 +0.064 C ATOM 28 C LIG 1 -1.853 4.665 0.086 0.00 0.00 +0.054 C ATOM 29 C LIG 1 -2.060 0.857 0.086 0.00 0.00 +0.009 A ATOM 30 C LIG 1 -1.197 4.739 1.466 0.00 0.00 +0.113 C ATOM 31 O LIG 1 1.503 5.385 1.709 0.00 0.00 -0.270 OA ATOM 32 C LIG 1 2.456 2.334 2.705 0.00 0.00 +0.174 A ATOM 33 F LIG 1 1.565 2.279 3.706 0.00 0.00 -0.202 F ATOM 34 C LIG 1 3.542 1.458 2.709 0.00 0.00 +0.165 A ATOM 35 F LIG 1 3.660 0.573 3.708 0.00 0.00 -0.202 F ATOM 36 C LIG 1 0.109 -3.105 -1.996 0.00 0.00 +0.179 A ATOM 37 N LIG 1 0.196 -1.779 -2.170 0.00 0.00 -0.234 NA ATOM 38 C LIG 1 -1.006 -1.176 -2.001 0.00 0.00 +0.117 A ATOM 39 C LIG 1 -2.234 -1.773 -1.625 0.00 0.00 -0.016 A ENDROOT BRANCH 27 40 ATOM 40 C LIG 1 -4.503 -1.320 -0.280 0.00 0.00 +0.106 C ATOM 41 C LIG 1 -3.962 -1.585 1.130 0.00 0.00 +0.020 C BRANCH 40 42 ATOM 42 C LIG 1 -5.705 -0.391 -0.294 0.00 0.00 +0.308 C ATOM 43 O LIG 1 -6.323 -0.057 -1.294 0.00 0.00 -0.251 OA BRANCH 42 44 ATOM 44 O LIG 1 -6.101 0.044 0.914 0.00 0.00 -0.480 OA ATOM 45 H LIG 1 -6.867 0.626 0.724 0.00 0.00 +0.295 HD ENDBRANCH 42 44 ENDBRANCH 40 42 ENDBRANCH 27 40 TORSDOF 3