REMARK Name = BDB061350 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.916 0.759 -0.089 0.00 0.00 +0.035 A ATOM 2 C LIG 1 5.515 1.096 1.204 0.00 0.00 +0.029 A ATOM 3 C LIG 1 4.156 1.280 1.518 0.00 0.00 -0.013 A ATOM 4 C LIG 1 3.773 1.628 2.939 0.00 0.00 +0.195 C ATOM 5 O LIG 1 2.456 2.176 3.041 0.00 0.00 -0.370 OA ATOM 6 C LIG 1 1.489 1.332 2.403 0.00 0.00 +0.223 C ATOM 7 C LIG 1 1.715 1.298 0.883 0.00 0.00 +0.239 C ATOM 8 C LIG 1 0.764 0.284 0.294 0.00 0.00 +0.276 C ATOM 9 O LIG 1 0.804 -0.931 0.428 0.00 0.00 -0.270 OA ATOM 10 N LIG 1 -0.158 0.978 -0.415 0.00 0.00 -0.195 N ATOM 11 C LIG 1 0.113 2.298 -0.388 0.00 0.00 +0.411 C ATOM 12 O LIG 1 -0.549 3.177 -0.919 0.00 0.00 -0.226 OA ATOM 13 O LIG 1 1.267 2.532 0.293 0.00 0.00 -0.427 OA ATOM 14 C LIG 1 3.174 1.092 0.527 0.00 0.00 +0.013 A ATOM 15 C LIG 1 3.582 0.768 -0.775 0.00 0.00 +0.010 A ATOM 16 C LIG 1 4.937 0.601 -1.075 0.00 0.00 +0.024 A ENDROOT BRANCH 1 21 ATOM 17 C LIG 1 9.784 -0.091 -1.667 0.00 0.00 +0.129 C ATOM 18 N LIG 1 9.560 0.418 -0.337 0.00 0.00 -0.302 N ATOM 19 H LIG 1 10.355 0.506 0.285 0.00 0.00 +0.150 HD ATOM 20 C LIG 1 8.382 0.693 0.295 0.00 0.00 +0.304 C ATOM 21 N LIG 1 7.258 0.563 -0.474 0.00 0.00 -0.269 N ATOM 22 H LIG 1 7.410 0.334 -1.442 0.00 0.00 +0.156 HD ATOM 23 O LIG 1 8.431 1.026 1.474 0.00 0.00 -0.253 OA ENDBRANCH 1 21 BRANCH 10 24 ATOM 24 C LIG 1 -1.359 0.407 -0.983 0.00 0.00 +0.215 C BRANCH 24 25 ATOM 25 C LIG 1 -2.455 0.404 0.091 0.00 0.00 +0.234 C ATOM 26 N LIG 1 -3.735 0.015 -0.292 0.00 0.00 -0.289 N ATOM 27 C LIG 1 -4.112 -0.478 -1.634 0.00 0.00 +0.117 C ATOM 28 C LIG 1 -4.691 -1.914 -1.610 0.00 0.00 +0.251 C ATOM 29 O LIG 1 -5.906 -2.060 -0.859 0.00 0.00 -0.490 OA ATOM 30 C LIG 1 -5.640 -2.305 0.461 0.00 0.00 +0.125 A ATOM 31 C LIG 1 -5.073 -1.316 1.274 0.00 0.00 +0.014 A ATOM 32 C LIG 1 -4.802 -1.624 2.614 0.00 0.00 +0.047 A ATOM 33 C LIG 1 -5.129 -2.881 3.116 0.00 0.00 +0.124 A ATOM 34 C LIG 1 -5.727 -3.844 2.312 0.00 0.00 +0.042 A ATOM 35 F LIG 1 -4.872 -3.164 4.400 0.00 0.00 -0.205 F ATOM 36 C LIG 1 -5.991 -3.553 0.975 0.00 0.00 +0.049 A ATOM 37 C LIG 1 -4.787 0.052 0.721 0.00 0.00 +0.147 C ATOM 38 O LIG 1 -2.192 0.733 1.253 0.00 0.00 -0.274 OA BRANCH 27 39 ATOM 39 C LIG 1 -4.922 0.590 -2.340 0.00 0.00 +0.013 C ATOM 40 C LIG 1 -5.444 0.382 -3.744 0.00 0.00 +0.006 C ATOM 41 C LIG 1 -6.409 0.514 -2.599 0.00 0.00 +0.006 C ENDBRANCH 27 39 ENDBRANCH 24 25 ENDBRANCH 10 24 TORSDOF 4