REMARK Name = LIG000539 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.548 -0.772 0.917 0.00 0.00 +0.030 C ATOM 2 C LIG 1 -0.362 0.645 1.486 0.00 0.00 +0.026 C ATOM 3 C LIG 1 1.076 0.879 1.931 0.00 0.00 +0.108 C ATOM 4 N LIG 1 2.031 0.688 0.840 0.00 0.00 -0.301 N ATOM 5 C LIG 1 3.302 1.229 0.996 0.00 0.00 +0.216 C ATOM 6 O LIG 1 3.642 1.799 2.034 0.00 0.00 -0.276 OA ATOM 7 C LIG 1 1.580 -0.090 -0.314 0.00 0.00 +0.108 C ATOM 8 C LIG 1 0.679 -1.244 0.116 0.00 0.00 +0.026 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 4.255 1.091 -0.184 0.00 0.00 +0.096 C BRANCH 9 10 ATOM 10 C LIG 1 5.583 1.811 0.056 0.00 0.00 +0.011 C BRANCH 10 11 ATOM 11 C LIG 1 6.485 1.885 -1.180 0.00 0.00 +0.019 C BRANCH 11 12 ATOM 12 C LIG 1 6.767 0.555 -1.883 0.00 0.00 +0.101 C BRANCH 12 13 ATOM 13 N LIG 1 7.206 -0.482 -0.957 0.00 0.00 -0.344 N ATOM 14 H LIG 1 6.717 -1.364 -1.087 0.00 0.00 +0.146 HD BRANCH 13 15 ATOM 15 C LIG 1 8.540 -0.660 -0.598 0.00 0.00 +0.028 A ATOM 16 C LIG 1 9.537 0.296 -0.815 0.00 0.00 +0.036 A ATOM 17 C LIG 1 10.806 0.041 -0.328 0.00 0.00 +0.051 A ATOM 18 C LIG 1 12.017 0.854 -0.387 0.00 0.00 +0.255 C ATOM 19 N LIG 1 13.002 0.144 0.241 0.00 0.00 -0.222 N ATOM 20 C LIG 1 12.517 -1.025 0.763 0.00 0.00 +0.254 C ATOM 21 O LIG 1 13.081 -1.844 1.462 0.00 0.00 -0.270 OA ATOM 22 O LIG 1 12.079 1.953 -0.903 0.00 0.00 -0.270 OA ATOM 23 C LIG 1 11.111 -1.105 0.374 0.00 0.00 +0.050 A ATOM 24 C LIG 1 10.160 -2.064 0.636 0.00 0.00 +0.015 A ATOM 25 C LIG 1 8.869 -1.823 0.151 0.00 0.00 +0.024 A BRANCH 19 26 ATOM 26 C LIG 1 14.354 0.623 0.493 0.00 0.00 +0.171 C ATOM 27 C LIG 1 14.999 1.084 -0.812 0.00 0.00 +0.240 C ATOM 28 O LIG 1 15.195 0.323 -1.758 0.00 0.00 -0.273 OA ATOM 29 N LIG 1 15.293 2.423 -0.918 0.00 0.00 -0.255 N ATOM 30 H LIG 1 15.685 2.717 -1.802 0.00 0.00 +0.158 HD ATOM 31 C LIG 1 14.876 3.444 -0.101 0.00 0.00 +0.219 C ATOM 32 O LIG 1 15.073 4.616 -0.414 0.00 0.00 -0.275 OA ATOM 33 C LIG 1 14.134 3.065 1.157 0.00 0.00 +0.098 C ATOM 34 C LIG 1 14.467 1.655 1.612 0.00 0.00 +0.041 C ENDBRANCH 19 26 ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 5 9 BRANCH 1 35 ATOM 35 C LIG 1 -1.829 -0.879 0.078 0.00 0.00 +0.232 C BRANCH 35 36 ATOM 36 O LIG 1 -2.935 -0.360 0.830 0.00 0.00 -0.489 OA BRANCH 36 40 ATOM 37 C LIG 1 -6.468 -2.633 0.604 0.00 0.00 -0.035 A ATOM 38 C LIG 1 -6.052 -1.829 -0.480 0.00 0.00 +0.027 A ATOM 39 C LIG 1 -4.871 -1.072 -0.429 0.00 0.00 +0.095 A ATOM 40 C LIG 1 -4.062 -1.132 0.710 0.00 0.00 +0.156 A ATOM 41 C LIG 1 -4.458 -1.922 1.794 0.00 0.00 +0.084 A ATOM 42 CL LIG 1 -3.509 -2.009 3.234 0.00 0.00 -0.080 Cl ATOM 43 C LIG 1 -5.642 -2.669 1.738 0.00 0.00 +0.028 A BRANCH 37 45 ATOM 44 C LIG 1 -8.231 -4.089 1.840 0.00 0.00 +0.021 C ATOM 45 C LIG 1 -7.802 -3.417 0.509 0.00 0.00 +0.015 C ATOM 46 C LIG 1 -7.559 -4.572 -0.497 0.00 0.00 +0.021 C BRANCH 45 47 ATOM 47 C LIG 1 -8.956 -2.469 0.103 0.00 0.00 -0.037 A ATOM 48 C LIG 1 -9.778 -2.697 -1.010 0.00 0.00 +0.008 A ATOM 49 C LIG 1 -10.796 -1.799 -1.345 0.00 0.00 +0.046 A ATOM 50 C LIG 1 -11.021 -0.650 -0.588 0.00 0.00 +0.121 A ATOM 51 C LIG 1 -10.224 -0.411 0.528 0.00 0.00 +0.046 A ATOM 52 C LIG 1 -9.206 -1.309 0.867 0.00 0.00 +0.008 A BRANCH 50 53 ATOM 53 O LIG 1 -12.039 0.144 -1.037 0.00 0.00 -0.492 OA BRANCH 53 54 ATOM 54 C LIG 1 -12.224 1.396 -0.375 0.00 0.00 +0.235 C BRANCH 54 55 ATOM 55 C LIG 1 -13.273 2.190 -1.138 0.00 0.00 +0.054 C ATOM 56 C LIG 1 -14.644 1.534 -1.159 0.00 0.00 +0.166 C ATOM 57 O LIG 1 -15.598 2.593 -1.351 0.00 0.00 -0.379 OA ATOM 58 C LIG 1 -14.926 3.850 -1.179 0.00 0.00 +0.160 C ATOM 59 C LIG 1 -13.593 3.539 -0.534 0.00 0.00 +0.037 C ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 50 53 ENDBRANCH 45 47 ENDBRANCH 37 45 BRANCH 39 60 ATOM 60 C LIG 1 -4.532 -0.247 -1.552 0.00 0.00 +0.103 C ATOM 61 N LIG 1 -4.248 0.387 -2.483 0.00 0.00 -0.191 NA ENDBRANCH 39 60 ENDBRANCH 36 40 ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 16