REMARK Name = BDB039997 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.048 -1.391 -0.419 0.00 0.00 -0.263 N ATOM 2 C LIG 1 1.543 -0.357 0.383 0.00 0.00 +0.252 C ATOM 3 O LIG 1 0.976 0.451 1.095 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 3.005 -0.370 0.244 0.00 0.00 +0.046 A ATOM 5 C LIG 1 3.935 0.460 0.838 0.00 0.00 +0.059 A ATOM 6 C LIG 1 5.272 0.234 0.520 0.00 0.00 +0.130 A ATOM 7 C LIG 1 5.658 -0.808 -0.342 0.00 0.00 +0.059 A ATOM 8 C LIG 1 4.695 -1.645 -0.935 0.00 0.00 +0.064 A ATOM 9 C LIG 1 3.359 -1.399 -0.624 0.00 0.00 -0.006 A ATOM 10 C LIG 1 2.126 -2.107 -1.088 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -2.723 -1.381 -0.100 0.00 0.00 -0.032 A ATOM 12 C LIG 1 -1.355 -1.045 0.040 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -0.318 -1.751 -0.591 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -0.675 -2.833 -1.406 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -2.012 -3.190 -1.579 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -3.018 -2.472 -0.937 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 -3.884 -0.541 0.640 0.00 0.00 +0.080 C ATOM 18 C LIG 1 -5.026 -1.367 1.311 0.00 0.00 +0.177 C ATOM 19 O LIG 1 -4.956 -0.528 2.498 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 -3.612 -0.134 2.117 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 -4.293 0.650 -0.244 0.00 0.00 +0.248 C ATOM 22 F LIG 1 -3.432 1.683 0.016 0.00 0.00 -0.236 F BRANCH 21 25 ATOM 23 C LIG 1 -5.484 3.022 1.474 0.00 0.00 +0.151 C ATOM 24 N LIG 1 -6.200 2.133 0.600 0.00 0.00 -0.318 N ATOM 25 C LIG 1 -5.711 1.102 -0.160 0.00 0.00 +0.168 A ATOM 26 N LIG 1 -6.716 0.570 -0.834 0.00 0.00 -0.132 NA ATOM 27 N LIG 1 -7.866 1.239 -0.498 0.00 0.00 -0.138 NA ATOM 28 C LIG 1 -7.541 2.173 0.364 0.00 0.00 +0.224 A ENDBRANCH 21 25 ENDBRANCH 17 21 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 29 ATOM 29 C LIG 1 5.082 -2.754 -1.874 0.00 0.00 +0.418 C ATOM 30 F LIG 1 6.425 -2.909 -2.022 0.00 0.00 -0.166 F ATOM 31 F LIG 1 4.603 -3.962 -1.469 0.00 0.00 -0.166 F ATOM 32 F LIG 1 4.583 -2.559 -3.126 0.00 0.00 -0.166 F ENDBRANCH 8 29 BRANCH 6 33 ATOM 33 O LIG 1 6.250 1.002 1.101 0.00 0.00 -0.453 OA BRANCH 33 34 ATOM 34 C LIG 1 6.563 2.209 0.578 0.00 0.00 +0.165 A ATOM 35 C LIG 1 6.078 2.804 -0.563 0.00 0.00 +0.151 A ATOM 36 N LIG 1 6.719 4.008 -0.647 0.00 0.00 -0.281 N ATOM 37 H LIG 1 6.614 4.727 -1.356 0.00 0.00 +0.188 HD ATOM 38 N LIG 1 7.591 4.226 0.355 0.00 0.00 -0.179 NA ATOM 39 C LIG 1 7.493 3.122 1.103 0.00 0.00 +0.180 A ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 7