REMARK Name = LIG001893 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.572 0.904 0.510 0.00 0.00 +0.030 C ATOM 2 C LIG 1 -1.845 0.889 -0.842 0.00 0.00 +0.026 C ATOM 3 C LIG 1 -0.670 -0.085 -0.828 0.00 0.00 +0.108 C ATOM 4 N LIG 1 0.236 0.141 0.298 0.00 0.00 -0.301 N ATOM 5 C LIG 1 1.561 -0.276 0.131 0.00 0.00 +0.216 C ATOM 6 O LIG 1 1.993 -0.676 -0.951 0.00 0.00 -0.276 OA ATOM 7 C LIG 1 -0.394 0.251 1.614 0.00 0.00 +0.108 C ATOM 8 C LIG 1 -1.569 1.223 1.622 0.00 0.00 +0.026 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 2.464 -0.189 1.354 0.00 0.00 +0.096 C BRANCH 9 10 ATOM 10 C LIG 1 3.890 -0.659 1.059 0.00 0.00 +0.009 C BRANCH 10 11 ATOM 11 C LIG 1 4.788 -0.670 2.299 0.00 0.00 +0.000 C BRANCH 11 12 ATOM 12 C LIG 1 5.087 0.704 2.902 0.00 0.00 +0.000 C BRANCH 12 13 ATOM 13 C LIG 1 5.853 1.684 2.004 0.00 0.00 +0.002 C BRANCH 13 14 ATOM 14 C LIG 1 7.280 1.239 1.665 0.00 0.00 +0.019 C BRANCH 14 15 ATOM 15 C LIG 1 7.400 0.582 0.287 0.00 0.00 +0.101 C BRANCH 15 16 ATOM 16 N LIG 1 8.755 0.073 0.115 0.00 0.00 -0.343 N ATOM 17 H LIG 1 9.481 0.670 0.522 0.00 0.00 +0.146 HD BRANCH 16 18 ATOM 18 C LIG 1 9.158 -0.486 -1.096 0.00 0.00 +0.040 A ATOM 19 C LIG 1 10.507 -0.641 -1.394 0.00 0.00 +0.070 A ATOM 20 C LIG 1 11.694 -0.188 -0.664 0.00 0.00 +0.256 C ATOM 21 N LIG 1 12.785 -0.642 -1.355 0.00 0.00 -0.222 N ATOM 22 C LIG 1 12.415 -1.261 -2.517 0.00 0.00 +0.255 C ATOM 23 O LIG 1 13.123 -1.731 -3.389 0.00 0.00 -0.270 OA ATOM 24 O LIG 1 11.666 0.500 0.341 0.00 0.00 -0.269 OA ATOM 25 C LIG 1 10.956 -1.283 -2.538 0.00 0.00 +0.051 A ATOM 26 C LIG 1 10.091 -1.824 -3.466 0.00 0.00 +0.014 A ATOM 27 C LIG 1 8.729 -1.709 -3.196 0.00 0.00 +0.003 A ATOM 28 C LIG 1 8.273 -1.062 -2.023 0.00 0.00 +0.024 A BRANCH 21 29 ATOM 29 C LIG 1 14.166 -0.314 -1.040 0.00 0.00 +0.171 C ATOM 30 C LIG 1 14.440 1.149 -1.406 0.00 0.00 +0.240 C ATOM 31 O LIG 1 13.777 1.791 -2.218 0.00 0.00 -0.273 OA ATOM 32 N LIG 1 15.544 1.716 -0.808 0.00 0.00 -0.255 N ATOM 33 H LIG 1 15.728 2.680 -1.050 0.00 0.00 +0.158 HD ATOM 34 C LIG 1 16.306 1.199 0.210 0.00 0.00 +0.219 C ATOM 35 O LIG 1 17.204 1.858 0.726 0.00 0.00 -0.275 OA ATOM 36 C LIG 1 16.021 -0.230 0.612 0.00 0.00 +0.098 C ATOM 37 C LIG 1 14.552 -0.574 0.414 0.00 0.00 +0.041 C ENDBRANCH 21 29 ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 5 9 BRANCH 1 38 ATOM 38 C LIG 1 -3.725 1.919 0.520 0.00 0.00 +0.232 C BRANCH 38 39 ATOM 39 O LIG 1 -4.686 1.636 -0.497 0.00 0.00 -0.492 OA BRANCH 39 43 ATOM 40 C LIG 1 -7.880 -1.040 0.040 0.00 0.00 -0.037 A ATOM 41 C LIG 1 -7.708 -0.263 -1.121 0.00 0.00 +0.008 A ATOM 42 C LIG 1 -6.630 0.616 -1.252 0.00 0.00 +0.046 A ATOM 43 C LIG 1 -5.694 0.754 -0.229 0.00 0.00 +0.121 A ATOM 44 C LIG 1 -5.851 -0.001 0.930 0.00 0.00 +0.046 A ATOM 45 C LIG 1 -6.929 -0.888 1.062 0.00 0.00 +0.008 A BRANCH 40 47 ATOM 46 C LIG 1 -9.175 -2.747 1.504 0.00 0.00 +0.021 C ATOM 47 C LIG 1 -9.081 -2.011 0.141 0.00 0.00 +0.015 C ATOM 48 C LIG 1 -8.843 -3.119 -0.920 0.00 0.00 +0.021 C BRANCH 47 49 ATOM 49 C LIG 1 -10.419 -1.255 -0.040 0.00 0.00 -0.037 A ATOM 50 C LIG 1 -10.698 -0.131 0.762 0.00 0.00 +0.008 A ATOM 51 C LIG 1 -11.903 0.567 0.640 0.00 0.00 +0.046 A ATOM 52 C LIG 1 -12.867 0.164 -0.281 0.00 0.00 +0.121 A ATOM 53 C LIG 1 -12.611 -0.944 -1.084 0.00 0.00 +0.046 A ATOM 54 C LIG 1 -11.402 -1.646 -0.964 0.00 0.00 +0.008 A BRANCH 52 55 ATOM 55 O LIG 1 -14.001 0.927 -0.292 0.00 0.00 -0.489 OA BRANCH 55 56 ATOM 56 C LIG 1 -15.037 0.541 -1.192 0.00 0.00 +0.261 C BRANCH 56 57 ATOM 57 C LIG 1 -16.231 1.490 -1.017 0.00 0.00 +0.166 C BRANCH 57 58 ATOM 58 C LIG 1 -15.860 2.919 -1.423 0.00 0.00 +0.143 C ATOM 59 CL LIG 1 -17.154 4.067 -0.960 0.00 0.00 -0.123 Cl ENDBRANCH 57 58 BRANCH 57 60 ATOM 60 O LIG 1 -17.311 1.018 -1.833 0.00 0.00 -0.387 OA ATOM 61 H LIG 1 -17.862 0.439 -1.277 0.00 0.00 +0.210 HD ENDBRANCH 57 60 ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 52 55 ENDBRANCH 47 49 ENDBRANCH 40 47 ENDBRANCH 39 43 ENDBRANCH 38 39 ENDBRANCH 1 38 TORSDOF 20