REMARK Name = LIG000778 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.758 -1.017 0.398 0.00 0.00 +0.029 C ATOM 2 C LIG 1 0.956 -0.168 1.391 0.00 0.00 +0.022 C ATOM 3 C LIG 1 -0.201 0.588 0.723 0.00 0.00 +0.085 C ATOM 4 N LIG 1 -0.760 -0.116 -0.439 0.00 0.00 -0.296 NA ATOM 5 C LIG 1 -0.659 -1.569 -0.307 0.00 0.00 +0.085 C ATOM 6 C LIG 1 0.818 -1.991 -0.345 0.00 0.00 +0.022 C ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -2.084 0.453 -0.788 0.00 0.00 +0.091 C ATOM 8 C LIG 1 -3.282 -0.213 -0.086 0.00 0.00 +0.128 C ATOM 9 N LIG 1 -3.566 -0.874 -1.347 0.00 0.00 -0.298 N ATOM 10 C LIG 1 -4.630 -1.608 -1.791 0.00 0.00 +0.217 C ATOM 11 O LIG 1 -4.800 -1.865 -2.981 0.00 0.00 -0.276 OA ATOM 12 C LIG 1 -2.611 -0.099 -2.127 0.00 0.00 +0.128 C BRANCH 10 13 ATOM 13 C LIG 1 -5.580 -2.063 -0.703 0.00 0.00 +0.114 C BRANCH 13 14 ATOM 14 C LIG 1 -6.633 -3.036 -1.226 0.00 0.00 +0.111 C BRANCH 14 15 ATOM 15 N LIG 1 -7.562 -2.412 -2.168 0.00 0.00 -0.343 N ATOM 16 H LIG 1 -7.075 -2.142 -3.028 0.00 0.00 +0.146 HD BRANCH 15 17 ATOM 17 C LIG 1 -8.528 -1.490 -1.774 0.00 0.00 +0.028 A ATOM 18 C LIG 1 -9.032 -1.413 -0.469 0.00 0.00 +0.036 A ATOM 19 C LIG 1 -10.049 -0.511 -0.213 0.00 0.00 +0.051 A ATOM 20 C LIG 1 -10.749 -0.210 1.033 0.00 0.00 +0.255 C ATOM 21 N LIG 1 -11.688 0.741 0.738 0.00 0.00 -0.222 N ATOM 22 C LIG 1 -11.641 1.096 -0.581 0.00 0.00 +0.254 C ATOM 23 O LIG 1 -12.293 1.936 -1.169 0.00 0.00 -0.270 OA ATOM 24 O LIG 1 -10.508 -0.747 2.097 0.00 0.00 -0.270 OA ATOM 25 C LIG 1 -10.597 0.283 -1.199 0.00 0.00 +0.050 A ATOM 26 C LIG 1 -10.158 0.221 -2.501 0.00 0.00 +0.015 A ATOM 27 C LIG 1 -9.126 -0.685 -2.780 0.00 0.00 +0.024 A BRANCH 21 28 ATOM 28 C LIG 1 -12.560 1.338 1.740 0.00 0.00 +0.171 C ATOM 29 C LIG 1 -12.207 2.818 1.890 0.00 0.00 +0.240 C ATOM 30 O LIG 1 -11.054 3.214 2.062 0.00 0.00 -0.273 OA ATOM 31 N LIG 1 -13.242 3.713 1.796 0.00 0.00 -0.255 N ATOM 32 H LIG 1 -12.984 4.685 1.910 0.00 0.00 +0.158 HD ATOM 33 C LIG 1 -14.431 3.523 1.142 0.00 0.00 +0.219 C ATOM 34 O LIG 1 -15.159 4.478 0.879 0.00 0.00 -0.275 OA ATOM 35 C LIG 1 -14.763 2.117 0.709 0.00 0.00 +0.098 C ATOM 36 C LIG 1 -14.051 1.071 1.546 0.00 0.00 +0.041 C ENDBRANCH 21 28 ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 4 7 BRANCH 1 37 ATOM 37 C LIG 1 2.546 -0.133 -0.588 0.00 0.00 +0.232 C BRANCH 37 38 ATOM 38 O LIG 1 3.401 -0.925 -1.417 0.00 0.00 -0.492 OA BRANCH 38 42 ATOM 39 C LIG 1 7.368 -1.877 -0.425 0.00 0.00 -0.037 A ATOM 40 C LIG 1 6.777 -2.228 -1.648 0.00 0.00 +0.008 A ATOM 41 C LIG 1 5.448 -1.888 -1.926 0.00 0.00 +0.046 A ATOM 42 C LIG 1 4.672 -1.194 -0.999 0.00 0.00 +0.121 A ATOM 43 C LIG 1 5.235 -0.853 0.226 0.00 0.00 +0.046 A ATOM 44 C LIG 1 6.566 -1.188 0.507 0.00 0.00 +0.008 A BRANCH 39 46 ATOM 45 C LIG 1 8.803 -3.239 1.079 0.00 0.00 +0.021 C ATOM 46 C LIG 1 8.840 -2.206 -0.078 0.00 0.00 +0.015 C ATOM 47 C LIG 1 9.615 -2.889 -1.235 0.00 0.00 +0.021 C BRANCH 46 48 ATOM 48 C LIG 1 9.628 -0.917 0.264 0.00 0.00 -0.037 A ATOM 49 C LIG 1 9.575 0.184 -0.612 0.00 0.00 +0.008 A ATOM 50 C LIG 1 10.283 1.359 -0.344 0.00 0.00 +0.046 A ATOM 51 C LIG 1 11.074 1.466 0.797 0.00 0.00 +0.121 A ATOM 52 C LIG 1 11.144 0.387 1.674 0.00 0.00 +0.046 A ATOM 53 C LIG 1 10.429 -0.792 1.410 0.00 0.00 +0.008 A BRANCH 51 54 ATOM 54 O LIG 1 11.713 2.665 0.940 0.00 0.00 -0.489 OA BRANCH 54 55 ATOM 55 C LIG 1 12.636 2.787 2.028 0.00 0.00 +0.261 C BRANCH 55 56 ATOM 56 C LIG 1 13.267 4.185 1.968 0.00 0.00 +0.166 C BRANCH 56 57 ATOM 57 O LIG 1 12.238 5.161 2.191 0.00 0.00 -0.387 OA ATOM 58 H LIG 1 11.518 4.961 1.563 0.00 0.00 +0.210 HD ENDBRANCH 56 57 BRANCH 56 59 ATOM 59 C LIG 1 13.949 4.429 0.618 0.00 0.00 +0.143 C ATOM 60 CL LIG 1 14.962 5.900 0.666 0.00 0.00 -0.123 Cl ENDBRANCH 56 59 ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 51 54 ENDBRANCH 46 48 ENDBRANCH 39 46 ENDBRANCH 38 42 ENDBRANCH 37 38 ENDBRANCH 1 37 TORSDOF 16