REMARK Name = BDB043842 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.375 -0.867 0.059 0.00 0.00 +0.170 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.621 -0.235 -0.438 0.00 0.00 -0.229 N ATOM 3 C LIG 1 -2.459 0.310 0.551 0.00 0.00 +0.243 C ATOM 4 O LIG 1 -2.016 0.664 1.647 0.00 0.00 -0.273 OA ATOM 5 C LIG 1 -3.951 0.507 0.202 0.00 0.00 +0.164 C ATOM 6 N LIG 1 -4.352 1.907 0.006 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -5.341 2.088 0.142 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -3.842 2.829 -0.858 0.00 0.00 +0.230 C ATOM 9 O LIG 1 -4.600 3.687 -1.318 0.00 0.00 -0.274 OA ATOM 10 C LIG 1 -2.332 2.840 -1.171 0.00 0.00 +0.138 C ATOM 11 C LIG 1 -1.968 2.072 -2.441 0.00 0.00 +0.037 C ATOM 12 C LIG 1 -2.550 0.670 -2.600 0.00 0.00 +0.098 C ATOM 13 C LIG 1 -1.974 -0.473 -1.763 0.00 0.00 +0.223 C ATOM 14 O LIG 1 -1.920 -1.603 -2.255 0.00 0.00 -0.275 OA BRANCH 10 15 ATOM 15 N LIG 1 -1.893 4.258 -1.324 0.00 0.00 -0.320 NA ATOM 16 H LIG 1 -2.244 4.766 -0.506 0.00 0.00 +0.119 HD ATOM 17 H LIG 1 -2.447 4.657 -2.090 0.00 0.00 +0.119 HD ENDBRANCH 10 15 BRANCH 5 18 ATOM 18 C LIG 1 -4.822 -0.210 1.276 0.00 0.00 +0.067 C BRANCH 18 19 ATOM 19 C LIG 1 -5.270 0.610 2.467 0.00 0.00 -0.045 A ATOM 20 C LIG 1 -6.544 1.201 2.481 0.00 0.00 +0.004 A ATOM 21 C LIG 1 -6.963 1.965 3.572 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -6.117 2.146 4.663 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -4.854 1.560 4.665 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -4.436 0.792 3.576 0.00 0.00 +0.004 A ENDBRANCH 18 19 ENDBRANCH 5 18 ENDBRANCH 1 2 BRANCH 1 27 ATOM 25 N LIG 1 2.056 -0.480 -0.058 0.00 0.00 -0.302 N ATOM 26 H LIG 1 2.119 -0.988 0.817 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 0.845 -0.286 -0.686 0.00 0.00 +0.235 C ATOM 28 O LIG 1 0.756 0.284 -1.772 0.00 0.00 -0.274 OA BRANCH 25 29 ATOM 29 C LIG 1 3.286 0.150 -0.541 0.00 0.00 +0.163 C BRANCH 29 32 ATOM 30 N LIG 1 5.562 -0.566 -1.119 0.00 0.00 -0.314 N ATOM 31 H LIG 1 5.490 0.118 -1.862 0.00 0.00 +0.149 HD ATOM 32 C LIG 1 4.437 -0.855 -0.371 0.00 0.00 +0.234 C ATOM 33 O LIG 1 4.373 -1.801 0.414 0.00 0.00 -0.274 OA BRANCH 30 34 ATOM 34 C LIG 1 6.737 -1.413 -1.093 0.00 0.00 +0.104 C BRANCH 34 35 ATOM 35 C LIG 1 6.616 -2.627 -2.017 0.00 0.00 +0.022 C BRANCH 35 37 ATOM 36 C LIG 1 7.571 -1.477 -4.088 0.00 0.00 +0.007 C ATOM 37 C LIG 1 6.415 -2.295 -3.509 0.00 0.00 -0.016 C ATOM 38 C LIG 1 6.253 -3.592 -4.307 0.00 0.00 +0.007 C ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 30 34 ENDBRANCH 29 32 BRANCH 29 39 ATOM 39 C LIG 1 3.643 1.430 0.239 0.00 0.00 +0.069 C BRANCH 39 40 ATOM 40 C LIG 1 2.510 2.401 0.363 0.00 0.00 -0.020 A ATOM 41 C LIG 1 1.782 2.716 1.557 0.00 0.00 +0.003 A ATOM 42 C LIG 1 0.759 3.595 1.201 0.00 0.00 +0.047 A ATOM 43 C LIG 1 -0.171 4.089 2.124 0.00 0.00 +0.026 A ATOM 44 C LIG 1 -0.052 3.675 3.453 0.00 0.00 +0.002 A ATOM 45 C LIG 1 0.960 2.801 3.842 0.00 0.00 +0.001 A ATOM 46 N LIG 1 0.859 3.808 -0.154 0.00 0.00 -0.360 N ATOM 47 H LIG 1 0.181 4.327 -0.702 0.00 0.00 +0.165 HD ATOM 48 C LIG 1 1.880 2.313 2.905 0.00 0.00 +0.010 A ATOM 49 C LIG 1 1.932 3.125 -0.662 0.00 0.00 +0.087 A ENDBRANCH 39 40 ENDBRANCH 29 39 ENDBRANCH 25 29 ENDBRANCH 1 27 BRANCH 1 50 ATOM 50 C LIG 1 -0.346 -2.409 0.037 0.00 0.00 +0.032 C BRANCH 50 51 ATOM 51 C LIG 1 -1.562 -3.053 0.711 0.00 0.00 +0.004 C BRANCH 51 52 ATOM 52 C LIG 1 -1.440 -4.582 0.715 0.00 0.00 +0.015 C BRANCH 52 53 ATOM 53 C LIG 1 -2.613 -5.288 1.400 0.00 0.00 +0.077 C BRANCH 53 54 ATOM 54 N LIG 1 -3.877 -5.106 0.700 0.00 0.00 -0.330 NA ATOM 55 H LIG 1 -4.145 -4.124 0.706 0.00 0.00 +0.118 HD ATOM 56 H LIG 1 -3.761 -5.360 -0.282 0.00 0.00 +0.118 HD ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 1 50 TORSDOF 17