REMARK Name = BDB004266 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.655 1.970 1.727 0.00 0.00 +0.006 C ATOM 2 C LIG 1 -0.533 2.920 1.986 0.00 0.00 +0.024 C ATOM 3 C LIG 1 -1.901 2.225 1.991 0.00 0.00 +0.105 C ATOM 4 N LIG 1 -1.950 1.192 0.956 0.00 0.00 -0.330 N ATOM 5 C LIG 1 -0.944 0.115 1.065 0.00 0.00 +0.105 C ATOM 6 C LIG 1 0.222 0.518 1.969 0.00 0.00 +0.024 C ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -3.196 0.772 0.466 0.00 0.00 +0.030 A ATOM 8 C LIG 1 -3.271 0.015 -0.715 0.00 0.00 +0.023 A ATOM 9 C LIG 1 -4.494 -0.415 -1.246 0.00 0.00 +0.006 A ATOM 10 C LIG 1 -5.701 -0.092 -0.616 0.00 0.00 -0.039 A ATOM 11 C LIG 1 -5.641 0.663 0.561 0.00 0.00 +0.006 A ATOM 12 C LIG 1 -4.412 1.087 1.086 0.00 0.00 +0.023 A BRANCH 10 13 ATOM 13 C LIG 1 -7.022 -0.574 -1.207 0.00 0.00 +0.063 C ATOM 14 C LIG 1 -7.543 -1.886 -0.564 0.00 0.00 +0.068 C ATOM 15 C LIG 1 -8.921 -2.201 -1.163 0.00 0.00 +0.238 C ATOM 16 O LIG 1 -9.893 -1.166 -0.997 0.00 0.00 -0.491 OA ATOM 17 C LIG 1 -9.462 0.102 -1.276 0.00 0.00 +0.128 A ATOM 18 C LIG 1 -10.473 1.052 -1.437 0.00 0.00 +0.091 A ATOM 19 C LIG 1 -10.147 2.368 -1.736 0.00 0.00 +0.120 A ATOM 20 C LIG 1 -8.820 2.752 -1.880 0.00 0.00 +0.046 A ATOM 21 C LIG 1 -7.810 1.803 -1.705 0.00 0.00 +0.011 A ATOM 22 C LIG 1 -8.114 0.471 -1.367 0.00 0.00 +0.003 A BRANCH 14 23 ATOM 23 C LIG 1 -7.515 -1.975 0.962 0.00 0.00 -0.040 A ATOM 24 C LIG 1 -8.463 -1.352 1.787 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -8.386 -1.458 3.178 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -7.357 -2.187 3.770 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -6.403 -2.807 2.971 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -6.481 -2.702 1.581 0.00 0.00 +0.004 A ENDBRANCH 14 23 BRANCH 19 29 ATOM 29 O LIG 1 -11.166 3.260 -1.892 0.00 0.00 -0.507 OA ATOM 30 H LIG 1 -10.787 4.129 -2.102 0.00 0.00 +0.292 HD ENDBRANCH 19 29 ENDBRANCH 10 13 ENDBRANCH 4 7 BRANCH 1 31 ATOM 31 C LIG 1 1.214 2.198 0.298 0.00 0.00 +0.088 C BRANCH 31 35 ATOM 32 C LIG 1 4.919 1.510 -1.554 0.00 0.00 +0.024 C ATOM 33 C LIG 1 3.769 0.565 -1.935 0.00 0.00 +0.023 C ATOM 34 C LIG 1 2.431 1.169 -1.520 0.00 0.00 +0.085 C ATOM 35 N LIG 1 2.308 1.282 -0.060 0.00 0.00 -0.302 NA ATOM 36 C LIG 1 3.575 1.577 0.622 0.00 0.00 +0.085 C ATOM 37 C LIG 1 4.614 2.281 -0.253 0.00 0.00 +0.023 C BRANCH 32 42 ATOM 38 C LIG 1 8.733 -0.632 -1.688 0.00 0.00 +0.030 A ATOM 39 C LIG 1 8.231 0.068 -2.793 0.00 0.00 +0.061 A ATOM 40 C LIG 1 7.018 0.754 -2.728 0.00 0.00 +0.129 A ATOM 41 F LIG 1 6.597 1.408 -3.822 0.00 0.00 -0.205 F ATOM 42 C LIG 1 6.242 0.766 -1.568 0.00 0.00 -0.009 A ATOM 43 C LIG 1 6.715 0.035 -0.475 0.00 0.00 +0.008 A ATOM 44 C LIG 1 7.937 -0.655 -0.541 0.00 0.00 +0.023 A BRANCH 38 45 ATOM 45 N LIG 1 9.923 -1.339 -1.861 0.00 0.00 -0.333 N ATOM 46 H LIG 1 10.551 -0.804 -2.464 0.00 0.00 +0.147 HD BRANCH 45 53 ATOM 47 O LIG 1 11.217 -3.465 3.041 0.00 0.00 -0.275 OA ATOM 48 C LIG 1 11.002 -3.051 1.906 0.00 0.00 +0.219 C ATOM 49 N LIG 1 11.003 -1.707 1.634 0.00 0.00 -0.255 N ATOM 50 H LIG 1 11.235 -1.104 2.413 0.00 0.00 +0.158 HD ATOM 51 C LIG 1 11.014 -1.109 0.396 0.00 0.00 +0.239 C ATOM 52 O LIG 1 11.346 0.070 0.280 0.00 0.00 -0.273 OA ATOM 53 C LIG 1 10.680 -2.016 -0.796 0.00 0.00 +0.158 C ATOM 54 C LIG 1 10.019 -3.329 -0.381 0.00 0.00 +0.041 C ATOM 55 C LIG 1 10.826 -3.982 0.729 0.00 0.00 +0.098 C ENDBRANCH 45 53 ENDBRANCH 38 45 ENDBRANCH 32 42 ENDBRANCH 31 35 ENDBRANCH 1 31 TORSDOF 9