REMARK Name = BDB004210 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.134 0.116 -0.201 0.00 0.00 +0.006 C ATOM 2 C LIG 1 -0.522 1.166 0.864 0.00 0.00 +0.024 C ATOM 3 C LIG 1 -2.034 1.363 0.943 0.00 0.00 +0.105 C ATOM 4 N LIG 1 -2.676 0.102 1.359 0.00 0.00 -0.328 N ATOM 5 C LIG 1 -2.062 -1.144 0.862 0.00 0.00 +0.105 C ATOM 6 C LIG 1 -1.275 -0.901 -0.423 0.00 0.00 +0.024 C ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -4.080 0.192 1.361 0.00 0.00 +0.065 A ATOM 8 C LIG 1 -4.928 -0.400 0.410 0.00 0.00 +0.145 A ATOM 9 F LIG 1 -4.419 -1.071 -0.636 0.00 0.00 -0.204 F ATOM 10 C LIG 1 -6.318 -0.285 0.488 0.00 0.00 +0.044 A ATOM 11 C LIG 1 -6.920 0.445 1.522 0.00 0.00 -0.036 A ATOM 12 C LIG 1 -6.086 1.061 2.466 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -4.694 0.931 2.386 0.00 0.00 +0.026 A BRANCH 11 14 ATOM 14 C LIG 1 -8.434 0.603 1.632 0.00 0.00 +0.063 C ATOM 15 C LIG 1 -9.001 1.730 0.728 0.00 0.00 +0.068 C ATOM 16 C LIG 1 -10.531 1.725 0.857 0.00 0.00 +0.238 C ATOM 17 O LIG 1 -11.158 0.482 0.535 0.00 0.00 -0.491 OA ATOM 18 C LIG 1 -10.561 -0.640 1.043 0.00 0.00 +0.128 A ATOM 19 C LIG 1 -11.338 -1.800 0.982 0.00 0.00 +0.091 A ATOM 20 C LIG 1 -10.832 -2.994 1.482 0.00 0.00 +0.120 A ATOM 21 C LIG 1 -9.566 -3.042 2.046 0.00 0.00 +0.046 A ATOM 22 C LIG 1 -8.785 -1.885 2.093 0.00 0.00 +0.011 A ATOM 23 C LIG 1 -9.259 -0.671 1.560 0.00 0.00 +0.003 A BRANCH 15 24 ATOM 24 C LIG 1 -8.521 1.769 -0.723 0.00 0.00 -0.040 A ATOM 25 C LIG 1 -7.538 2.708 -1.088 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -7.064 2.783 -2.400 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -7.558 1.917 -3.370 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -8.517 0.969 -3.022 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -8.998 0.898 -1.713 0.00 0.00 +0.004 A ENDBRANCH 15 24 BRANCH 20 30 ATOM 30 O LIG 1 -11.557 -4.147 1.442 0.00 0.00 -0.507 OA ATOM 31 H LIG 1 -12.408 -3.962 1.011 0.00 0.00 +0.292 HD ENDBRANCH 20 30 ENDBRANCH 11 14 ENDBRANCH 4 7 BRANCH 1 32 ATOM 32 C LIG 1 1.195 -0.560 0.218 0.00 0.00 +0.088 C BRANCH 32 36 ATOM 33 N LIG 1 4.644 -0.983 -1.046 0.00 0.00 -0.327 N ATOM 34 C LIG 1 3.663 -0.077 -1.674 0.00 0.00 +0.120 C ATOM 35 C LIG 1 2.332 -0.818 -1.955 0.00 0.00 +0.103 C ATOM 36 N LIG 1 1.725 -1.498 -0.784 0.00 0.00 -0.299 NA ATOM 37 C LIG 1 2.760 -2.382 -0.195 0.00 0.00 +0.103 C ATOM 38 C LIG 1 4.111 -1.702 0.136 0.00 0.00 +0.120 C BRANCH 33 45 ATOM 39 C LIG 1 9.865 -3.136 -0.388 0.00 0.00 +0.068 C ATOM 40 C LIG 1 9.582 -1.681 -0.370 0.00 0.00 +0.068 A ATOM 41 C LIG 1 8.328 -1.038 -0.524 0.00 0.00 +0.024 A ATOM 42 C LIG 1 8.609 0.321 -0.462 0.00 0.00 +0.070 A ATOM 43 C LIG 1 7.612 1.290 -0.620 0.00 0.00 +0.030 A ATOM 44 C LIG 1 6.296 0.844 -0.824 0.00 0.00 +0.025 A ATOM 45 C LIG 1 5.957 -0.515 -0.861 0.00 0.00 +0.030 A ATOM 46 N LIG 1 9.966 0.402 -0.245 0.00 0.00 -0.252 N ATOM 47 C LIG 1 6.996 -1.456 -0.721 0.00 0.00 +0.035 A ATOM 48 N LIG 1 10.577 -0.800 -0.207 0.00 0.00 -0.175 NA BRANCH 46 49 ATOM 49 C LIG 1 10.743 1.616 -0.043 0.00 0.00 +0.194 C ATOM 50 C LIG 1 11.255 2.131 -1.371 0.00 0.00 +0.244 C ATOM 51 O LIG 1 10.542 2.763 -2.152 0.00 0.00 -0.273 OA ATOM 52 N LIG 1 12.569 1.882 -1.684 0.00 0.00 -0.255 N ATOM 53 H LIG 1 12.887 2.242 -2.575 0.00 0.00 +0.158 HD ATOM 54 C LIG 1 13.549 1.369 -0.874 0.00 0.00 +0.219 C ATOM 55 O LIG 1 14.718 1.344 -1.245 0.00 0.00 -0.275 OA ATOM 56 C LIG 1 13.116 0.823 0.462 0.00 0.00 +0.099 C ATOM 57 C LIG 1 11.870 1.518 0.992 0.00 0.00 +0.045 C ENDBRANCH 46 49 ENDBRANCH 33 45 ENDBRANCH 32 36 ENDBRANCH 1 32 TORSDOF 8