REMARK Name = BDB045215 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.645 -0.312 0.373 0.00 0.00 +0.115 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.618 -1.255 -0.361 0.00 0.00 +0.050 C ATOM 3 C LIG 1 -2.990 -0.583 -0.486 0.00 0.00 +0.138 C ATOM 4 C LIG 1 -2.926 0.135 -1.849 0.00 0.00 +0.112 C ATOM 5 N LIG 1 -1.706 -0.319 -2.545 0.00 0.00 -0.313 NA ATOM 6 H LIG 1 -0.967 0.387 -2.427 0.00 0.00 +0.122 HD ATOM 7 C LIG 1 -1.282 -1.522 -1.825 0.00 0.00 +0.088 C BRANCH 3 8 ATOM 8 O LIG 1 -4.023 -1.578 -0.537 0.00 0.00 -0.370 OA BRANCH 8 9 ATOM 9 C LIG 1 -4.491 -1.984 0.749 0.00 0.00 +0.195 C BRANCH 9 10 ATOM 10 C LIG 1 -5.494 -1.004 1.307 0.00 0.00 -0.021 A ATOM 11 C LIG 1 -6.543 -0.527 0.504 0.00 0.00 +0.014 A ATOM 12 C LIG 1 -7.502 0.373 1.000 0.00 0.00 -0.018 A ATOM 13 C LIG 1 -7.388 0.781 2.338 0.00 0.00 +0.008 A ATOM 14 C LIG 1 -6.356 0.307 3.151 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -5.415 -0.585 2.640 0.00 0.00 +0.006 A BRANCH 12 16 ATOM 16 C LIG 1 -8.592 0.870 0.143 0.00 0.00 -0.018 A ATOM 17 C LIG 1 -8.324 1.437 -1.115 0.00 0.00 +0.008 A ATOM 18 C LIG 1 -9.358 1.909 -1.929 0.00 0.00 +0.001 A ATOM 19 C LIG 1 -10.680 1.821 -1.500 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -10.969 1.259 -0.259 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -9.934 0.789 0.555 0.00 0.00 +0.008 A ENDBRANCH 12 16 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 3 8 ENDBRANCH 1 2 BRANCH 1 23 ATOM 22 C LIG 1 1.551 -0.095 -0.660 0.00 0.00 +0.247 C ATOM 23 N LIG 1 0.763 -0.728 0.315 0.00 0.00 -0.295 N ATOM 24 O LIG 1 1.121 0.736 -1.457 0.00 0.00 -0.270 OA BRANCH 22 29 ATOM 25 C LIG 1 5.296 0.080 -0.450 0.00 0.00 +0.163 A ATOM 26 C LIG 1 5.675 -1.148 -1.026 0.00 0.00 +0.162 A ATOM 27 C LIG 1 4.678 -2.006 -1.510 0.00 0.00 +0.050 A ATOM 28 C LIG 1 3.328 -1.662 -1.395 0.00 0.00 +0.017 A ATOM 29 C LIG 1 2.972 -0.462 -0.777 0.00 0.00 +0.041 A ATOM 30 C LIG 1 3.947 0.416 -0.311 0.00 0.00 +0.062 A BRANCH 26 31 ATOM 31 O LIG 1 7.014 -1.430 -1.060 0.00 0.00 -0.491 OA ATOM 32 C LIG 1 7.418 -2.681 -1.599 0.00 0.00 +0.277 C ENDBRANCH 26 31 BRANCH 25 33 ATOM 33 O LIG 1 6.174 0.999 0.069 0.00 0.00 -0.488 OA BRANCH 33 34 ATOM 34 C LIG 1 7.184 1.413 -0.861 0.00 0.00 +0.231 C BRANCH 34 35 ATOM 35 C LIG 1 7.548 2.867 -0.563 0.00 0.00 +0.069 C BRANCH 35 36 ATOM 36 C LIG 1 8.274 3.024 0.772 0.00 0.00 +0.163 C BRANCH 36 38 ATOM 37 C LIG 1 10.580 3.177 0.214 0.00 0.00 +0.193 C ATOM 38 O LIG 1 9.545 2.372 0.763 0.00 0.00 -0.383 OA ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 25 33 ENDBRANCH 22 29 BRANCH 23 39 ATOM 39 C LIG 1 1.336 -1.505 1.440 0.00 0.00 +0.070 C ATOM 40 C LIG 1 1.627 -0.596 2.637 0.00 0.00 +0.028 C ATOM 41 C LIG 1 0.475 -2.696 1.859 0.00 0.00 +0.028 C ENDBRANCH 23 39 ENDBRANCH 1 23 TORSDOF 14