REMARK Name = BDB064973 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.443 3.297 -4.887 0.00 0.00 +0.109 C ATOM 2 C LIG 1 -3.323 3.155 -3.671 0.00 0.00 +0.213 C ATOM 3 N LIG 1 -3.278 1.948 -2.988 0.00 0.00 -0.297 N ATOM 4 C LIG 1 -4.204 1.809 -1.845 0.00 0.00 +0.148 C ATOM 5 C LIG 1 -3.746 0.719 -0.946 0.00 0.00 +0.033 A ATOM 6 C LIG 1 -4.207 0.312 0.330 0.00 0.00 +0.152 A ATOM 7 N LIG 1 -3.511 -0.737 0.785 0.00 0.00 -0.155 NA ATOM 8 N LIG 1 -2.610 -0.999 -0.183 0.00 0.00 -0.266 N ATOM 9 C LIG 1 -2.734 -0.168 -1.253 0.00 0.00 +0.047 A ATOM 10 C LIG 1 -1.951 -0.144 -2.511 0.00 0.00 +0.074 C ATOM 11 C LIG 1 -2.717 0.701 -3.554 0.00 0.00 +0.114 C ATOM 12 O LIG 1 -4.034 4.094 -3.312 0.00 0.00 -0.276 OA ENDROOT BRANCH 6 13 ATOM 13 N LIG 1 -5.240 0.906 0.990 0.00 0.00 -0.283 N ATOM 14 C LIG 1 -6.613 0.653 0.749 0.00 0.00 +0.039 A ATOM 15 C LIG 1 -7.624 1.422 1.354 0.00 0.00 -0.025 A ATOM 16 C LIG 1 -8.978 1.156 1.084 0.00 0.00 +0.014 A ATOM 17 C LIG 1 -9.359 0.100 0.245 0.00 0.00 -0.006 A ATOM 18 C LIG 1 -8.370 -0.692 -0.355 0.00 0.00 +0.027 A ATOM 19 C LIG 1 -7.282 2.554 2.285 0.00 0.00 +0.038 C ATOM 20 C LIG 1 -5.889 2.376 2.864 0.00 0.00 +0.024 C ATOM 21 C LIG 1 -7.016 -0.409 -0.082 0.00 0.00 +0.033 A ATOM 22 C LIG 1 -4.907 2.128 1.732 0.00 0.00 +0.113 C BRANCH 17 23 ATOM 23 C LIG 1 -10.773 -0.129 0.033 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -11.444 -1.276 0.394 0.00 0.00 +0.116 A ATOM 25 N LIG 1 -12.750 -1.073 0.053 0.00 0.00 -0.274 N ATOM 26 C LIG 1 -13.849 -1.989 0.239 0.00 0.00 +0.172 C ATOM 27 N LIG 1 -12.976 0.129 -0.509 0.00 0.00 -0.179 NA ATOM 28 C LIG 1 -11.772 0.709 -0.505 0.00 0.00 +0.142 A ENDBRANCH 17 23 BRANCH 18 29 ATOM 29 C LIG 1 -8.704 -1.842 -1.271 0.00 0.00 +0.372 C ATOM 30 F LIG 1 -7.659 -2.216 -2.069 0.00 0.00 -0.204 F ATOM 31 F LIG 1 -9.059 -2.970 -0.592 0.00 0.00 -0.204 F ENDBRANCH 18 29 ENDBRANCH 6 13 BRANCH 8 32 ATOM 32 C LIG 1 -1.687 -2.104 0.000 0.00 0.00 +0.147 C BRANCH 32 33 ATOM 33 C LIG 1 -0.699 -1.904 1.165 0.00 0.00 +0.010 C ATOM 34 C LIG 1 0.319 -0.775 0.897 0.00 0.00 +0.005 C ATOM 35 C LIG 1 1.633 -1.303 0.328 0.00 0.00 +0.005 C ATOM 36 C LIG 1 2.333 -2.294 1.284 0.00 0.00 +0.003 C ATOM 37 C LIG 1 1.325 -3.030 2.190 0.00 0.00 +0.005 C ATOM 38 C LIG 1 -0.005 -3.244 1.480 0.00 0.00 +0.005 C BRANCH 36 39 ATOM 39 C LIG 1 3.415 -1.624 2.164 0.00 0.00 +0.088 C BRANCH 39 40 ATOM 40 N LIG 1 4.491 -0.998 1.398 0.00 0.00 -0.294 NA ATOM 41 C LIG 1 5.417 -0.218 2.248 0.00 0.00 +0.120 C ATOM 42 C LIG 1 6.735 -0.301 1.540 0.00 0.00 -0.028 A ATOM 43 C LIG 1 6.668 -1.320 0.566 0.00 0.00 -0.028 A ATOM 44 C LIG 1 7.750 -1.639 -0.240 0.00 0.00 +0.019 A ATOM 45 C LIG 1 8.890 -0.886 -0.024 0.00 0.00 +0.050 A ATOM 46 C LIG 1 10.189 -0.941 -0.690 0.00 0.00 +0.255 C ATOM 47 O LIG 1 10.458 -1.691 -1.608 0.00 0.00 -0.270 OA ATOM 48 N LIG 1 10.988 -0.015 -0.075 0.00 0.00 -0.222 N ATOM 49 C LIG 1 10.305 0.681 0.885 0.00 0.00 +0.255 C ATOM 50 O LIG 1 10.684 1.611 1.572 0.00 0.00 -0.270 OA ATOM 51 C LIG 1 8.960 0.112 0.942 0.00 0.00 +0.050 A ATOM 52 C LIG 1 7.889 0.438 1.755 0.00 0.00 +0.019 A ATOM 53 C LIG 1 5.306 -1.944 0.607 0.00 0.00 +0.120 C BRANCH 48 54 ATOM 54 C LIG 1 12.315 0.326 -0.562 0.00 0.00 +0.171 C ATOM 55 C LIG 1 12.231 1.602 -1.407 0.00 0.00 +0.240 C ATOM 56 O LIG 1 11.208 1.982 -1.973 0.00 0.00 -0.273 OA ATOM 57 N LIG 1 13.413 2.289 -1.568 0.00 0.00 -0.255 N ATOM 58 H LIG 1 13.366 3.118 -2.145 0.00 0.00 +0.158 HD ATOM 59 C LIG 1 14.628 2.030 -0.984 0.00 0.00 +0.219 C ATOM 60 O LIG 1 15.606 2.734 -1.217 0.00 0.00 -0.275 OA ATOM 61 C LIG 1 14.709 0.800 -0.109 0.00 0.00 +0.098 C ATOM 62 C LIG 1 13.366 0.485 0.532 0.00 0.00 +0.041 C ENDBRANCH 48 54 ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 8 32 TORSDOF 8