REMARK Name = BDB044562 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.006 -0.877 -1.490 0.00 0.00 +0.162 A ATOM 2 C LIG 1 -2.837 -1.339 -0.457 0.00 0.00 +0.164 A ATOM 3 C LIG 1 -2.307 -2.191 0.517 0.00 0.00 +0.078 A ATOM 4 C LIG 1 -0.980 -2.601 0.497 0.00 0.00 +0.080 A ATOM 5 C LIG 1 -0.146 -2.157 -0.535 0.00 0.00 +0.044 A ATOM 6 C LIG 1 1.186 -2.621 -0.485 0.00 0.00 +0.135 A ATOM 7 N LIG 1 1.623 -3.418 0.507 0.00 0.00 -0.220 NA ATOM 8 C LIG 1 0.732 -3.769 1.437 0.00 0.00 +0.223 A ATOM 9 N LIG 1 -0.552 -3.403 1.476 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 -0.671 -1.284 -1.524 0.00 0.00 +0.062 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 -1.804 0.384 -3.515 0.00 0.00 +0.277 C ATOM 12 O LIG 1 -2.584 -0.031 -2.402 0.00 0.00 -0.491 OA ENDBRANCH 1 12 BRANCH 6 13 ATOM 13 N LIG 1 2.079 -2.234 -1.515 0.00 0.00 -0.278 N ATOM 14 H LIG 1 1.693 -2.472 -2.421 0.00 0.00 +0.155 HD BRANCH 13 15 ATOM 15 C LIG 1 3.427 -2.363 -1.492 0.00 0.00 +0.164 A ATOM 16 S LIG 1 4.424 -2.087 -0.106 0.00 0.00 -0.057 S ATOM 17 C LIG 1 5.827 -2.379 -1.043 0.00 0.00 +0.020 A ATOM 18 C LIG 1 5.457 -2.639 -2.345 0.00 0.00 +0.124 A ATOM 19 N LIG 1 4.100 -2.617 -2.595 0.00 0.00 -0.233 NA BRANCH 17 20 ATOM 20 C LIG 1 7.190 -2.321 -0.443 0.00 0.00 +0.140 C BRANCH 20 21 ATOM 21 C LIG 1 7.807 -0.960 -0.723 0.00 0.00 +0.222 C ATOM 22 N LIG 1 7.428 0.002 0.201 0.00 0.00 -0.285 N ATOM 23 H LIG 1 6.737 -0.279 0.888 0.00 0.00 +0.155 HD ATOM 24 O LIG 1 8.547 -0.794 -1.689 0.00 0.00 -0.275 OA BRANCH 22 25 ATOM 25 C LIG 1 7.832 1.352 0.252 0.00 0.00 +0.036 A ATOM 26 C LIG 1 7.258 2.152 1.246 0.00 0.00 +0.061 A ATOM 27 C LIG 1 7.621 3.492 1.359 0.00 0.00 +0.125 A ATOM 28 F LIG 1 7.065 4.245 2.318 0.00 0.00 -0.205 F ATOM 29 C LIG 1 8.549 4.060 0.498 0.00 0.00 +0.038 A ATOM 30 C LIG 1 9.124 3.271 -0.495 0.00 0.00 +0.005 A ATOM 31 C LIG 1 8.767 1.923 -0.618 0.00 0.00 +0.023 A ENDBRANCH 22 25 ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 13 15 ENDBRANCH 6 13 BRANCH 2 32 ATOM 32 O LIG 1 -4.132 -0.892 -0.490 0.00 0.00 -0.488 OA BRANCH 32 33 ATOM 33 C LIG 1 -5.064 -1.319 0.504 0.00 0.00 +0.230 C BRANCH 33 34 ATOM 34 C LIG 1 -4.987 -0.453 1.762 0.00 0.00 +0.056 C BRANCH 34 35 ATOM 35 C LIG 1 -5.331 1.022 1.503 0.00 0.00 +0.088 C BRANCH 35 36 ATOM 36 N LIG 1 -6.721 1.241 1.072 0.00 0.00 -0.298 NA ATOM 37 C LIG 1 -7.697 0.886 2.126 0.00 0.00 +0.112 C ATOM 38 C LIG 1 -9.028 1.635 1.955 0.00 0.00 +0.175 C ATOM 39 O LIG 1 -8.883 3.056 2.091 0.00 0.00 -0.377 OA ATOM 40 C LIG 1 -7.598 3.530 1.666 0.00 0.00 +0.175 C ATOM 41 C LIG 1 -6.938 2.630 0.610 0.00 0.00 +0.112 C ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 11