REMARK Name = BDB041238 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.396 -0.386 0.999 0.00 0.00 -0.322 N ATOM 2 H LIG 1 0.020 -1.311 1.086 0.00 0.00 +0.148 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 -2.285 -1.369 2.136 0.00 0.00 +0.178 A ATOM 4 C LIG 1 -1.792 -0.497 1.161 0.00 0.00 +0.165 A ATOM 5 N LIG 1 -2.602 0.298 0.436 0.00 0.00 -0.207 NA ATOM 6 C LIG 1 -3.920 0.199 0.667 0.00 0.00 +0.180 A ATOM 7 N LIG 1 -4.498 -0.602 1.572 0.00 0.00 -0.231 NA ATOM 8 C LIG 1 -3.657 -1.374 2.288 0.00 0.00 +0.162 A BRANCH 6 9 ATOM 9 C LIG 1 -4.775 1.086 -0.097 0.00 0.00 +0.109 A ATOM 10 N LIG 1 -6.048 0.778 -0.511 0.00 0.00 -0.257 N ATOM 11 N LIG 1 -6.661 1.766 -1.190 0.00 0.00 -0.178 NA ATOM 12 C LIG 1 -5.739 2.724 -1.247 0.00 0.00 +0.138 A ATOM 13 C LIG 1 -4.540 2.366 -0.594 0.00 0.00 -0.002 A ATOM 14 C LIG 1 -3.316 3.192 -0.464 0.00 0.00 +0.048 C BRANCH 10 15 ATOM 15 C LIG 1 -6.736 -0.525 -0.317 0.00 0.00 +0.108 C ATOM 16 C LIG 1 -6.282 -1.786 -1.016 0.00 0.00 +0.029 C ATOM 17 C LIG 1 -7.588 -1.156 -1.395 0.00 0.00 +0.029 C ENDBRANCH 10 15 ENDBRANCH 6 9 BRANCH 3 19 ATOM 18 C LIG 1 -1.893 -2.919 3.893 0.00 0.00 +0.277 C ATOM 19 O LIG 1 -1.386 -2.142 2.815 0.00 0.00 -0.490 OA ENDBRANCH 3 19 ENDBRANCH 1 4 BRANCH 1 20 ATOM 20 C LIG 1 0.028 0.308 -0.206 0.00 0.00 +0.138 C BRANCH 20 21 ATOM 21 C LIG 1 1.535 0.238 -0.312 0.00 0.00 -0.030 A ATOM 22 C LIG 1 2.342 0.887 0.633 0.00 0.00 +0.006 A ATOM 23 C LIG 1 3.736 0.817 0.549 0.00 0.00 +0.012 A ATOM 24 C LIG 1 4.351 0.106 -0.489 0.00 0.00 +0.017 A ATOM 25 C LIG 1 3.543 -0.561 -1.419 0.00 0.00 +0.012 A ATOM 26 C LIG 1 2.149 -0.493 -1.337 0.00 0.00 +0.006 A BRANCH 24 27 ATOM 27 C LIG 1 5.807 0.009 -0.605 0.00 0.00 +0.141 A ATOM 28 N LIG 1 6.692 1.066 -0.574 0.00 0.00 -0.333 N ATOM 29 C LIG 1 6.368 2.471 -0.496 0.00 0.00 +0.150 C ATOM 30 C LIG 1 7.961 0.569 -0.705 0.00 0.00 +0.119 A ATOM 31 C LIG 1 7.819 -0.798 -0.851 0.00 0.00 +0.162 A ATOM 32 N LIG 1 6.469 -1.118 -0.804 0.00 0.00 -0.224 NA BRANCH 31 33 ATOM 33 C LIG 1 8.884 -1.838 -1.044 0.00 0.00 +0.436 C ATOM 34 F LIG 1 10.126 -1.281 -1.115 0.00 0.00 -0.164 F ATOM 35 F LIG 1 8.717 -2.546 -2.192 0.00 0.00 -0.164 F ATOM 36 F LIG 1 8.925 -2.734 -0.023 0.00 0.00 -0.164 F ENDBRANCH 31 33 ENDBRANCH 24 27 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 8