REMARK Name = BDB019803 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.273 -0.159 3.001 0.00 0.00 +0.186 A ATOM 2 C LIG 1 -0.960 -0.245 3.452 0.00 0.00 +0.167 A ATOM 3 N LIG 1 -0.679 -0.666 4.706 0.00 0.00 -0.217 NA ATOM 4 C LIG 1 -1.716 -1.030 5.476 0.00 0.00 +0.223 A ATOM 5 N LIG 1 -3.007 -1.018 5.123 0.00 0.00 -0.240 NA ATOM 6 C LIG 1 -3.258 -0.584 3.873 0.00 0.00 +0.162 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 0.129 0.144 2.640 0.00 0.00 -0.311 N ATOM 8 C LIG 1 1.504 -0.216 2.901 0.00 0.00 +0.118 C ATOM 9 C LIG 1 1.738 0.029 1.442 0.00 0.00 +0.034 C ATOM 10 C LIG 1 2.468 1.268 1.020 0.00 0.00 +0.119 C ATOM 11 N LIG 1 3.437 0.357 0.404 0.00 0.00 -0.299 N ATOM 12 C LIG 1 4.303 0.652 -0.619 0.00 0.00 +0.233 C ATOM 13 O LIG 1 4.549 1.813 -0.956 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 2.666 -0.856 0.676 0.00 0.00 +0.119 C ATOM 15 C LIG 1 0.261 -0.059 1.218 0.00 0.00 +0.118 C BRANCH 12 16 ATOM 16 C LIG 1 4.981 -0.553 -1.301 0.00 0.00 +0.147 C ATOM 17 C LIG 1 6.041 -1.202 -0.386 0.00 0.00 +0.049 C ATOM 18 C LIG 1 6.551 -2.453 -1.107 0.00 0.00 +0.173 C ATOM 19 C LIG 1 7.043 -2.088 -2.509 0.00 0.00 +0.056 C ATOM 20 C LIG 1 6.989 -0.561 -2.690 0.00 0.00 +0.057 C ATOM 21 C LIG 1 7.798 0.130 -1.579 0.00 0.00 +0.019 C ATOM 22 F LIG 1 5.533 -3.353 -1.204 0.00 0.00 -0.245 F ATOM 23 C LIG 1 7.230 -0.243 -0.204 0.00 0.00 +0.010 C ATOM 24 N LIG 1 5.586 -0.129 -2.597 0.00 0.00 -0.302 NA ATOM 25 H LIG 1 5.543 0.898 -2.633 0.00 0.00 +0.123 HD ENDBRANCH 12 16 ENDBRANCH 2 7 BRANCH 1 26 ATOM 26 O LIG 1 -2.573 0.273 1.736 0.00 0.00 -0.450 OA BRANCH 26 28 ATOM 27 C LIG 1 -4.517 1.390 0.898 0.00 0.00 +0.082 A ATOM 28 C LIG 1 -3.342 1.414 1.660 0.00 0.00 +0.141 A ATOM 29 C LIG 1 -2.925 2.609 2.258 0.00 0.00 +0.050 A ATOM 30 C LIG 1 -3.719 3.751 2.144 0.00 0.00 +0.042 A ATOM 31 C LIG 1 -4.918 3.693 1.437 0.00 0.00 +0.124 A ATOM 32 F LIG 1 -5.682 4.789 1.349 0.00 0.00 -0.205 F ATOM 33 C LIG 1 -5.334 2.520 0.822 0.00 0.00 +0.055 A BRANCH 27 35 ATOM 34 N LIG 1 -4.861 -0.180 -1.018 0.00 0.00 -0.292 N ATOM 35 C LIG 1 -5.008 0.124 0.343 0.00 0.00 +0.251 C ATOM 36 O LIG 1 -5.567 -0.610 1.158 0.00 0.00 -0.270 OA BRANCH 34 38 ATOM 37 C LIG 1 -4.400 -2.533 -1.698 0.00 0.00 +0.028 C ATOM 38 C LIG 1 -5.466 -1.461 -1.458 0.00 0.00 +0.070 C ATOM 39 C LIG 1 -6.388 -1.295 -2.669 0.00 0.00 +0.028 C ENDBRANCH 34 38 BRANCH 34 40 ATOM 40 C LIG 1 -4.042 0.565 -2.011 0.00 0.00 +0.070 C ATOM 41 C LIG 1 -2.563 0.675 -1.639 0.00 0.00 +0.028 C ATOM 42 C LIG 1 -4.633 1.916 -2.406 0.00 0.00 +0.028 C ENDBRANCH 34 40 ENDBRANCH 27 35 ENDBRANCH 26 28 ENDBRANCH 1 26 TORSDOF 7