REMARK Name = BDB064421 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.975 -2.907 1.556 0.00 0.00 -0.269 N ATOM 2 C LIG 1 -2.237 -2.810 0.924 0.00 0.00 +0.240 C ATOM 3 O LIG 1 -2.593 -3.579 0.021 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 -3.256 -1.763 1.467 0.00 0.00 +0.162 C ATOM 5 N LIG 1 -4.440 -1.687 0.596 0.00 0.00 -0.288 N ATOM 6 C LIG 1 -4.418 -0.959 -0.577 0.00 0.00 +0.237 C ATOM 7 O LIG 1 -3.457 -0.231 -0.847 0.00 0.00 -0.274 OA ATOM 8 C LIG 1 -5.567 -2.419 1.159 0.00 0.00 +0.109 C ATOM 9 C LIG 1 -5.007 -3.118 2.387 0.00 0.00 +0.021 C ATOM 10 C LIG 1 -3.849 -2.216 2.805 0.00 0.00 +0.033 C BRANCH 6 11 ATOM 11 C LIG 1 -5.693 -0.979 -1.465 0.00 0.00 +0.165 C BRANCH 11 12 ATOM 12 C LIG 1 -5.437 -0.829 -3.002 0.00 0.00 -0.011 C ATOM 13 C LIG 1 -4.915 0.562 -3.414 0.00 0.00 +0.013 C ATOM 14 C LIG 1 -6.769 -1.070 -3.753 0.00 0.00 +0.013 C ATOM 15 C LIG 1 -4.437 -1.905 -3.478 0.00 0.00 +0.013 C ENDBRANCH 11 12 BRANCH 11 16 ATOM 16 N LIG 1 -6.573 0.083 -0.962 0.00 0.00 -0.299 N ATOM 17 H LIG 1 -6.157 0.998 -0.848 0.00 0.00 +0.150 HD ATOM 18 C LIG 1 -7.823 -0.179 -0.440 0.00 0.00 +0.251 C ATOM 19 O LIG 1 -8.267 -1.327 -0.417 0.00 0.00 -0.270 OA BRANCH 18 20 ATOM 20 C LIG 1 -8.542 0.980 0.079 0.00 0.00 +0.075 A ATOM 21 S LIG 1 -10.000 0.722 0.943 0.00 0.00 -0.084 S ATOM 22 C LIG 1 -10.262 2.399 1.195 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -9.242 3.165 0.634 0.00 0.00 -0.010 A ATOM 24 C LIG 1 -9.309 4.576 0.764 0.00 0.00 +0.019 A ATOM 25 C LIG 1 -10.391 5.193 1.417 0.00 0.00 +0.033 A ATOM 26 C LIG 1 -11.392 4.387 1.969 0.00 0.00 +0.011 A ATOM 27 C LIG 1 -11.343 2.994 1.869 0.00 0.00 +0.016 A ATOM 28 C LIG 1 -8.264 2.330 -0.010 0.00 0.00 +0.029 A BRANCH 25 29 ATOM 29 C LIG 1 -10.467 6.696 1.550 0.00 0.00 +0.371 C ATOM 30 F LIG 1 -11.664 7.137 2.046 0.00 0.00 -0.187 F ATOM 31 F LIG 1 -9.507 7.207 2.376 0.00 0.00 -0.187 F BRANCH 29 32 ATOM 32 P LIG 1 -10.301 7.753 0.092 0.00 0.00 +0.401 P ATOM 33 O LIG 1 -10.640 9.213 0.175 0.00 0.00 -0.252 OA BRANCH 32 34 ATOM 34 O LIG 1 -11.119 7.078 -1.127 0.00 0.00 -0.320 OA ATOM 35 H LIG 1 -11.278 7.704 -1.859 0.00 0.00 +0.220 HD ENDBRANCH 32 34 BRANCH 32 36 ATOM 36 O LIG 1 -8.799 7.591 -0.487 0.00 0.00 -0.320 OA ATOM 37 H LIG 1 -8.570 8.311 -1.104 0.00 0.00 +0.220 HD ENDBRANCH 32 36 ENDBRANCH 29 32 ENDBRANCH 25 29 ENDBRANCH 18 20 ENDBRANCH 11 16 ENDBRANCH 6 11 ENDBRANCH 2 4 BRANCH 1 38 ATOM 38 C LIG 1 -0.047 -3.934 1.134 0.00 0.00 +0.036 A ATOM 39 C LIG 1 0.091 -4.284 -0.216 0.00 0.00 +0.024 A ATOM 40 C LIG 1 1.045 -5.223 -0.636 0.00 0.00 +0.012 A ATOM 41 C LIG 1 1.900 -5.844 0.282 0.00 0.00 +0.007 A ATOM 42 C LIG 1 1.744 -5.513 1.636 0.00 0.00 +0.012 A ATOM 43 C LIG 1 0.790 -4.578 2.055 0.00 0.00 +0.024 A BRANCH 41 44 ATOM 44 C LIG 1 2.969 -6.790 -0.097 0.00 0.00 +0.108 A ATOM 45 S LIG 1 3.094 -7.446 -1.691 0.00 0.00 -0.076 S ATOM 46 C LIG 1 4.480 -8.335 -1.220 0.00 0.00 +0.067 A ATOM 47 C LIG 1 4.768 -8.073 0.100 0.00 0.00 +0.119 A ATOM 48 N LIG 1 3.913 -7.196 0.734 0.00 0.00 -0.247 NA ENDBRANCH 41 44 ENDBRANCH 1 38 BRANCH 1 49 ATOM 49 C LIG 1 -0.580 -2.074 2.724 0.00 0.00 +0.123 C BRANCH 49 50 ATOM 50 C LIG 1 0.787 -1.387 2.578 0.00 0.00 +0.115 C BRANCH 50 53 ATOM 51 C LIG 1 1.825 1.651 0.493 0.00 0.00 +0.132 C ATOM 52 N LIG 1 1.887 0.396 1.225 0.00 0.00 -0.304 N ATOM 53 C LIG 1 0.709 -0.084 1.801 0.00 0.00 +0.217 C ATOM 54 O LIG 1 -0.346 0.548 1.765 0.00 0.00 -0.276 OA BRANCH 52 55 ATOM 55 C LIG 1 3.094 -0.415 1.020 0.00 0.00 +0.108 C BRANCH 55 56 ATOM 56 C LIG 1 2.992 -1.262 -0.255 0.00 0.00 +0.032 C BRANCH 56 57 ATOM 57 C LIG 1 3.911 -2.479 -0.244 0.00 0.00 +0.090 C BRANCH 57 58 ATOM 58 C LIG 1 5.337 -2.130 -0.223 0.00 0.00 -0.097 C ATOM 59 C LIG 1 6.521 -1.927 -0.193 0.00 0.00 -0.066 C BRANCH 59 60 ATOM 60 C LIG 1 7.940 -1.763 -0.139 0.00 0.00 +0.030 A ATOM 61 C LIG 1 8.542 -0.540 -0.369 0.00 0.00 -0.003 A ATOM 62 C LIG 1 7.942 0.785 -0.694 0.00 0.00 +0.146 C ATOM 63 N LIG 1 9.114 1.632 -0.894 0.00 0.00 -0.282 N ATOM 64 C LIG 1 10.286 0.971 -0.574 0.00 0.00 +0.248 C ATOM 65 O LIG 1 11.414 1.417 -0.512 0.00 0.00 -0.270 OA ATOM 66 C LIG 1 9.928 -0.422 -0.291 0.00 0.00 +0.043 A ATOM 67 C LIG 1 10.760 -1.486 0.006 0.00 0.00 +0.013 A ATOM 68 C LIG 1 10.161 -2.724 0.233 0.00 0.00 +0.002 A ATOM 69 C LIG 1 8.762 -2.861 0.161 0.00 0.00 +0.017 A BRANCH 63 70 ATOM 70 C LIG 1 8.984 3.075 -1.094 0.00 0.00 +0.164 C ATOM 71 C LIG 1 9.015 3.823 0.249 0.00 0.00 +0.242 C ATOM 72 O LIG 1 8.340 3.417 1.199 0.00 0.00 -0.273 OA ATOM 73 N LIG 1 9.778 4.984 0.313 0.00 0.00 -0.244 N ATOM 74 C LIG 1 9.633 5.821 1.488 0.00 0.00 +0.141 C ATOM 75 C LIG 1 10.815 5.312 -0.553 0.00 0.00 +0.222 C ATOM 76 O LIG 1 11.491 6.335 -0.437 0.00 0.00 -0.275 OA ATOM 77 C LIG 1 11.139 4.305 -1.625 0.00 0.00 +0.099 C ATOM 78 C LIG 1 9.891 3.652 -2.175 0.00 0.00 +0.041 C ENDBRANCH 63 70 ENDBRANCH 59 60 ENDBRANCH 57 58 ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 52 55 ENDBRANCH 50 53 ENDBRANCH 49 50 ENDBRANCH 1 49 TORSDOF 20