REMARK Name = BDB006490 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.034 0.937 -2.716 0.00 0.00 +0.046 C ATOM 2 C LIG 1 0.365 -0.081 -1.859 0.00 0.00 -0.022 A ATOM 3 C LIG 1 0.869 -0.633 -0.640 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -0.080 -1.538 -0.159 0.00 0.00 +0.050 A ATOM 5 C LIG 1 0.109 -2.240 1.045 0.00 0.00 +0.027 A ATOM 6 C LIG 1 1.289 -2.023 1.762 0.00 0.00 +0.015 A ATOM 7 C LIG 1 2.261 -1.141 1.294 0.00 0.00 +0.037 A ATOM 8 N LIG 1 -1.132 -1.540 -1.060 0.00 0.00 -0.339 N ATOM 9 C LIG 1 2.054 -0.429 0.102 0.00 0.00 +0.023 A ATOM 10 C LIG 1 -0.867 -0.671 -2.102 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -1.811 -0.448 -3.236 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 3.498 -0.959 2.102 0.00 0.00 +0.245 C ATOM 13 N LIG 1 4.641 -0.638 1.401 0.00 0.00 -0.305 N ATOM 14 H LIG 1 4.635 -0.715 0.394 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 3.475 -1.124 3.316 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 5.928 -0.515 2.065 0.00 0.00 +0.102 C ATOM 17 C LIG 1 6.527 -1.892 2.370 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 C LIG 1 6.840 0.356 1.229 0.00 0.00 -0.009 A ATOM 19 C LIG 1 7.003 1.699 1.552 0.00 0.00 +0.116 A ATOM 20 N LIG 1 7.777 2.565 0.857 0.00 0.00 -0.251 NA ATOM 21 C LIG 1 8.441 2.091 -0.234 0.00 0.00 +0.144 A ATOM 22 C LIG 1 8.319 0.762 -0.641 0.00 0.00 +0.032 A ATOM 23 C LIG 1 7.512 -0.106 0.093 0.00 0.00 +0.009 A BRANCH 21 24 ATOM 24 C LIG 1 9.315 3.032 -1.054 0.00 0.00 +0.434 C ATOM 25 F LIG 1 9.558 4.237 -0.465 0.00 0.00 -0.164 F ATOM 26 F LIG 1 10.545 2.499 -1.323 0.00 0.00 -0.164 F ATOM 27 F LIG 1 8.771 3.315 -2.274 0.00 0.00 -0.164 F ENDBRANCH 21 24 ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 28 ATOM 28 C LIG 1 -2.325 -2.382 -0.943 0.00 0.00 +0.157 C BRANCH 28 29 ATOM 29 C LIG 1 -3.551 -1.615 -0.508 0.00 0.00 -0.028 A ATOM 30 C LIG 1 -4.744 -1.732 -1.236 0.00 0.00 +0.006 A ATOM 31 C LIG 1 -5.894 -1.046 -0.837 0.00 0.00 +0.009 A ATOM 32 C LIG 1 -5.887 -0.230 0.304 0.00 0.00 -0.017 A ATOM 33 C LIG 1 -4.699 -0.129 1.040 0.00 0.00 +0.009 A ATOM 34 C LIG 1 -3.546 -0.814 0.642 0.00 0.00 +0.006 A BRANCH 32 35 ATOM 35 C LIG 1 -7.100 0.488 0.725 0.00 0.00 -0.004 A ATOM 36 C LIG 1 -7.666 1.546 -0.014 0.00 0.00 +0.067 A ATOM 37 C LIG 1 -8.871 2.144 0.385 0.00 0.00 +0.015 A ATOM 38 C LIG 1 -9.511 1.718 1.548 0.00 0.00 +0.001 A ATOM 39 C LIG 1 -8.954 0.692 2.307 0.00 0.00 +0.001 A ATOM 40 C LIG 1 -7.765 0.082 1.897 0.00 0.00 +0.009 A BRANCH 36 41 ATOM 41 C LIG 1 -7.045 2.076 -1.243 0.00 0.00 +0.337 C ATOM 42 O LIG 1 -7.604 2.236 -2.311 0.00 0.00 -0.245 OA BRANCH 41 43 ATOM 43 O LIG 1 -5.777 2.465 -1.028 0.00 0.00 -0.477 OA ATOM 44 H LIG 1 -5.471 2.807 -1.892 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 36 41 ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 8 28 TORSDOF 9