REMARK Name = BDB061761 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.089 -2.719 2.306 0.00 0.00 +0.188 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 2.191 -1.916 2.741 0.00 0.00 -0.368 OA BRANCH 2 3 ATOM 3 C LIG 1 3.053 -1.426 1.733 0.00 0.00 +0.255 C BRANCH 3 4 ATOM 4 C LIG 1 3.683 -2.391 0.706 0.00 0.00 +0.239 C ATOM 5 N LIG 1 4.482 -1.744 -0.218 0.00 0.00 -0.302 N ATOM 6 H LIG 1 4.877 -0.857 0.096 0.00 0.00 +0.150 HD ATOM 7 O LIG 1 3.479 -3.602 0.690 0.00 0.00 -0.273 OA BRANCH 5 8 ATOM 8 C LIG 1 5.364 -2.504 -1.123 0.00 0.00 +0.164 C BRANCH 8 9 ATOM 9 C LIG 1 6.766 -2.555 -0.444 0.00 0.00 +0.237 C ATOM 10 N LIG 1 6.693 -2.895 0.928 0.00 0.00 -0.286 N ATOM 11 C LIG 1 7.514 -2.071 1.823 0.00 0.00 +0.164 C ATOM 12 C LIG 1 8.868 -2.766 1.841 0.00 0.00 +0.065 C ATOM 13 C LIG 1 8.449 -4.235 1.884 0.00 0.00 +0.134 C ATOM 14 C LIG 1 7.088 -4.283 1.161 0.00 0.00 +0.140 C ATOM 15 O LIG 1 7.841 -2.418 -1.019 0.00 0.00 -0.274 OA BRANCH 11 16 ATOM 16 C LIG 1 7.465 -0.560 1.504 0.00 0.00 +0.234 C ATOM 17 N LIG 1 8.492 0.184 2.040 0.00 0.00 -0.310 N ATOM 18 H LIG 1 9.262 -0.280 2.499 0.00 0.00 +0.149 HD ATOM 19 O LIG 1 6.527 -0.053 0.884 0.00 0.00 -0.274 OA BRANCH 17 20 ATOM 20 C LIG 1 8.685 1.578 1.706 0.00 0.00 +0.139 C BRANCH 20 21 ATOM 21 C LIG 1 10.012 1.748 1.013 0.00 0.00 -0.030 A ATOM 22 C LIG 1 11.160 2.094 1.736 0.00 0.00 +0.006 A ATOM 23 C LIG 1 12.401 2.186 1.095 0.00 0.00 +0.009 A ATOM 24 C LIG 1 12.521 1.930 -0.277 0.00 0.00 -0.010 A ATOM 25 C LIG 1 11.370 1.587 -0.999 0.00 0.00 +0.009 A ATOM 26 C LIG 1 10.129 1.489 -0.360 0.00 0.00 +0.006 A BRANCH 24 27 ATOM 27 C LIG 1 13.827 2.021 -0.931 0.00 0.00 +0.042 A ATOM 28 C LIG 1 14.759 3.051 -0.945 0.00 0.00 +0.053 A ATOM 29 C LIG 1 14.631 4.389 -0.310 0.00 0.00 +0.067 C ATOM 30 N LIG 1 15.929 2.778 -1.641 0.00 0.00 -0.252 NA ATOM 31 C LIG 1 15.864 1.571 -2.159 0.00 0.00 +0.156 A ATOM 32 S LIG 1 14.437 0.688 -1.837 0.00 0.00 -0.075 S ENDBRANCH 24 27 ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 11 16 BRANCH 13 33 ATOM 33 O LIG 1 8.303 -4.608 3.255 0.00 0.00 -0.390 OA ATOM 34 H LIG 1 8.029 -5.540 3.281 0.00 0.00 +0.210 HD ENDBRANCH 13 33 ENDBRANCH 8 9 BRANCH 8 35 ATOM 35 C LIG 1 5.332 -1.916 -2.568 0.00 0.00 -0.011 C ATOM 36 C LIG 1 6.135 -2.806 -3.541 0.00 0.00 +0.013 C ATOM 37 C LIG 1 5.878 -0.478 -2.631 0.00 0.00 +0.013 C ATOM 38 C LIG 1 3.869 -1.897 -3.076 0.00 0.00 +0.013 C ENDBRANCH 8 35 ENDBRANCH 5 8 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 39 ATOM 39 C LIG 1 0.314 -2.206 1.087 0.00 0.00 +0.188 C BRANCH 39 40 ATOM 40 O LIG 1 -0.241 -0.921 1.368 0.00 0.00 -0.375 OA BRANCH 40 41 ATOM 41 C LIG 1 -0.718 -0.231 0.209 0.00 0.00 +0.188 C BRANCH 41 42 ATOM 42 C LIG 1 -1.863 -0.939 -0.528 0.00 0.00 +0.188 C BRANCH 42 43 ATOM 43 O LIG 1 -2.987 -1.151 0.328 0.00 0.00 -0.376 OA BRANCH 43 44 ATOM 44 C LIG 1 -3.912 -0.057 0.346 0.00 0.00 +0.178 C BRANCH 44 45 ATOM 45 C LIG 1 -5.000 -0.287 -0.707 0.00 0.00 +0.132 C BRANCH 45 47 ATOM 46 C LIG 1 -6.603 1.501 -0.129 0.00 0.00 +0.219 C ATOM 47 N LIG 1 -5.772 0.892 -1.050 0.00 0.00 -0.313 N ATOM 48 H LIG 1 -6.024 1.002 -2.023 0.00 0.00 +0.149 HD ATOM 49 O LIG 1 -6.600 1.219 1.066 0.00 0.00 -0.275 OA BRANCH 46 50 ATOM 50 C LIG 1 -7.490 2.591 -0.721 0.00 0.00 +0.107 C BRANCH 50 51 ATOM 51 C LIG 1 -8.945 2.308 -0.275 0.00 0.00 +0.186 C ATOM 52 C LIG 1 -9.940 3.200 -0.955 0.00 0.00 +0.164 A ATOM 53 N LIG 1 -11.274 3.209 -0.581 0.00 0.00 -0.275 N ATOM 54 C LIG 1 -11.821 4.247 -1.325 0.00 0.00 +0.135 A ATOM 55 N LIG 1 -10.896 4.762 -2.110 0.00 0.00 -0.134 NA ATOM 56 C LIG 1 -13.241 4.667 -1.337 0.00 0.00 +0.088 C ATOM 57 C LIG 1 -11.818 2.334 0.366 0.00 0.00 +0.097 A ATOM 58 S LIG 1 -13.147 2.799 1.294 0.00 0.00 -0.075 S ATOM 59 C LIG 1 -13.037 1.407 2.271 0.00 0.00 -0.008 A ATOM 60 C LIG 1 -12.003 0.570 1.874 0.00 0.00 -0.029 A ATOM 61 C LIG 1 -11.638 -0.690 2.599 0.00 0.00 +0.045 C ATOM 62 C LIG 1 -13.986 1.231 3.411 0.00 0.00 +0.052 C ATOM 63 C LIG 1 -11.337 1.073 0.679 0.00 0.00 +0.035 A ATOM 64 C LIG 1 -10.332 0.361 -0.129 0.00 0.00 +0.076 C ATOM 65 N LIG 1 -9.725 4.098 -1.890 0.00 0.00 -0.132 NA ATOM 66 N LIG 1 -9.272 0.914 -0.611 0.00 0.00 -0.271 NA BRANCH 64 67 ATOM 67 C LIG 1 -10.578 -1.074 -0.451 0.00 0.00 +0.001 A ATOM 68 C LIG 1 -11.862 -1.542 -0.756 0.00 0.00 +0.011 A ATOM 69 C LIG 1 -12.060 -2.895 -1.046 0.00 0.00 +0.020 A ATOM 70 C LIG 1 -10.977 -3.774 -1.040 0.00 0.00 +0.041 A ATOM 71 CL LIG 1 -11.228 -5.439 -1.389 0.00 0.00 -0.084 Cl ATOM 72 C LIG 1 -9.692 -3.311 -0.754 0.00 0.00 +0.020 A ATOM 73 C LIG 1 -9.490 -1.959 -0.464 0.00 0.00 +0.011 A ENDBRANCH 64 67 ENDBRANCH 50 51 BRANCH 50 75 ATOM 74 C LIG 1 -5.608 4.318 -0.808 0.00 0.00 +0.004 C ATOM 75 C LIG 1 -6.971 3.959 -0.227 0.00 0.00 +0.012 C ENDBRANCH 50 75 ENDBRANCH 46 50 ENDBRANCH 45 47 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 1 39 TORSDOF 23