REMARK Name = BDB020386 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.429 -1.478 -0.506 0.00 0.00 -0.282 N ATOM 2 C LIG 1 -2.034 -0.504 0.521 0.00 0.00 +0.141 C ATOM 3 C LIG 1 -1.053 0.552 -0.041 0.00 0.00 +0.179 C ATOM 4 N LIG 1 0.036 -0.027 -0.856 0.00 0.00 -0.286 N ATOM 5 C LIG 1 0.776 0.841 -1.641 0.00 0.00 +0.233 C ATOM 6 O LIG 1 0.519 2.052 -1.654 0.00 0.00 -0.274 OA ATOM 7 C LIG 1 0.030 -1.490 -0.948 0.00 0.00 +0.127 C ATOM 8 C LIG 1 -1.357 -2.001 -1.373 0.00 0.00 +0.128 C ENDROOT BRANCH 1 13 ATOM 9 C LIG 1 -6.301 -2.387 -2.120 0.00 0.00 +0.040 C ATOM 10 C LIG 1 -5.496 -3.150 -1.057 0.00 0.00 +0.102 C ATOM 11 C LIG 1 -5.596 -2.586 0.368 0.00 0.00 +0.234 C ATOM 12 O LIG 1 -4.544 -1.617 0.389 0.00 0.00 -0.455 OA ATOM 13 C LIG 1 -3.666 -2.057 -0.552 0.00 0.00 +0.282 C ATOM 14 N LIG 1 -4.063 -2.968 -1.385 0.00 0.00 -0.226 NA ATOM 15 C LIG 1 -5.830 -4.638 -1.115 0.00 0.00 +0.040 C BRANCH 11 16 ATOM 16 C LIG 1 -6.923 -1.995 0.792 0.00 0.00 -0.005 A ATOM 17 C LIG 1 -7.199 -0.625 0.661 0.00 0.00 +0.007 A ATOM 18 C LIG 1 -8.437 -0.104 1.040 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -9.417 -0.948 1.558 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -9.159 -2.310 1.700 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -7.921 -2.831 1.319 0.00 0.00 +0.007 A ENDBRANCH 11 16 ENDBRANCH 1 13 BRANCH 3 22 ATOM 22 C LIG 1 -0.431 1.267 1.171 0.00 0.00 +0.235 C ATOM 23 N LIG 1 -0.731 2.572 1.426 0.00 0.00 -0.310 N ATOM 24 H LIG 1 -0.252 2.948 2.235 0.00 0.00 +0.149 HD ATOM 25 O LIG 1 0.334 0.683 1.944 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 -1.507 3.487 0.614 0.00 0.00 +0.139 C BRANCH 26 27 ATOM 27 C LIG 1 -1.159 4.916 0.938 0.00 0.00 -0.029 A ATOM 28 C LIG 1 -0.007 5.495 0.380 0.00 0.00 +0.025 A ATOM 29 C LIG 1 0.332 6.814 0.681 0.00 0.00 +0.041 A ATOM 30 CL LIG 1 1.742 7.514 -0.015 0.00 0.00 -0.084 Cl ATOM 31 C LIG 1 -0.460 7.566 1.543 0.00 0.00 +0.020 A ATOM 32 C LIG 1 -1.601 6.996 2.111 0.00 0.00 +0.002 A ATOM 33 C LIG 1 -1.949 5.677 1.811 0.00 0.00 +0.005 A ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 3 22 BRANCH 5 34 ATOM 34 C LIG 1 1.961 0.329 -2.493 0.00 0.00 +0.138 C BRANCH 34 35 ATOM 35 N LIG 1 1.492 -0.582 -3.558 0.00 0.00 -0.320 NA ATOM 36 H LIG 1 0.806 -0.083 -4.127 0.00 0.00 +0.119 HD ATOM 37 H LIG 1 2.270 -0.785 -4.186 0.00 0.00 +0.119 HD ENDBRANCH 34 35 BRANCH 34 38 ATOM 38 C LIG 1 3.086 -0.251 -1.619 0.00 0.00 +0.028 C BRANCH 38 39 ATOM 39 C LIG 1 4.422 -0.344 -2.364 0.00 0.00 +0.003 C BRANCH 39 40 ATOM 40 C LIG 1 5.560 -0.932 -1.521 0.00 0.00 +0.015 C BRANCH 40 41 ATOM 41 C LIG 1 5.894 -0.098 -0.276 0.00 0.00 +0.084 C BRANCH 41 42 ATOM 42 N LIG 1 7.185 -0.459 0.326 0.00 0.00 -0.302 NA ATOM 43 C LIG 1 7.218 -1.803 0.900 0.00 0.00 +0.084 C ATOM 44 C LIG 1 8.662 -2.192 1.246 0.00 0.00 +0.015 C ATOM 45 C LIG 1 9.492 -1.027 1.790 0.00 0.00 +0.002 C ATOM 46 C LIG 1 8.595 0.056 2.362 0.00 0.00 +0.015 C ATOM 47 C LIG 1 7.588 0.557 1.318 0.00 0.00 +0.084 C ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 34 38 ENDBRANCH 5 34 TORSDOF 12