REMARK Name = BDB004174 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.321 2.012 -0.627 0.00 0.00 +0.002 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.640 1.315 -1.957 0.00 0.00 +0.000 C BRANCH 2 3 ATOM 3 C LIG 1 -2.109 -0.136 -1.795 0.00 0.00 +0.000 C BRANCH 3 4 ATOM 4 C LIG 1 -3.600 -0.222 -1.458 0.00 0.00 +0.002 C BRANCH 4 5 ATOM 5 C LIG 1 -4.031 -1.661 -1.163 0.00 0.00 +0.019 C BRANCH 5 6 ATOM 6 C LIG 1 -5.538 -1.791 -0.943 0.00 0.00 +0.104 C BRANCH 6 8 ATOM 7 C LIG 1 -6.979 -0.716 -2.753 0.00 0.00 +0.215 C ATOM 8 N LIG 1 -6.272 -1.740 -2.196 0.00 0.00 -0.315 N ATOM 9 H LIG 1 -6.157 -2.520 -2.832 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 -7.394 -0.850 -3.905 0.00 0.00 -0.276 OA BRANCH 7 11 ATOM 11 C LIG 1 -7.245 0.539 -1.951 0.00 0.00 +0.122 C BRANCH 11 20 ATOM 12 C LIG 1 -14.650 1.278 1.779 0.00 0.00 +0.052 C ATOM 13 C LIG 1 -13.272 1.108 1.225 0.00 0.00 -0.008 A ATOM 14 C LIG 1 -12.832 0.228 0.256 0.00 0.00 -0.033 A ATOM 15 C LIG 1 -13.725 -0.760 -0.441 0.00 0.00 +0.045 C ATOM 16 C LIG 1 -11.394 0.379 -0.013 0.00 0.00 +0.008 A ATOM 17 C LIG 1 -10.712 -0.480 -1.047 0.00 0.00 +0.118 C ATOM 18 N LIG 1 -9.632 0.218 -1.709 0.00 0.00 -0.296 NA ATOM 19 H LIG 1 -9.936 1.108 -2.095 0.00 0.00 +0.123 HD ATOM 20 C LIG 1 -8.399 0.343 -0.946 0.00 0.00 +0.132 C ATOM 21 C LIG 1 -8.429 1.464 0.046 0.00 0.00 +0.156 A ATOM 22 N LIG 1 -9.518 1.888 0.818 0.00 0.00 -0.275 N ATOM 23 C LIG 1 -8.946 2.910 1.601 0.00 0.00 +0.135 A ATOM 24 C LIG 1 -9.593 3.763 2.630 0.00 0.00 +0.088 C ATOM 25 N LIG 1 -7.672 3.052 1.308 0.00 0.00 -0.134 NA ATOM 26 N LIG 1 -7.353 2.157 0.354 0.00 0.00 -0.132 NA ATOM 27 C LIG 1 -10.848 1.390 0.778 0.00 0.00 +0.093 A ATOM 28 S LIG 1 -12.011 2.070 1.811 0.00 0.00 -0.075 S BRANCH 17 29 ATOM 29 C LIG 1 -10.337 -1.841 -0.462 0.00 0.00 -0.026 A ATOM 30 C LIG 1 -9.976 -2.860 -1.369 0.00 0.00 +0.007 A ATOM 31 C LIG 1 -9.585 -4.126 -0.925 0.00 0.00 +0.020 A ATOM 32 C LIG 1 -9.546 -4.395 0.439 0.00 0.00 +0.041 A ATOM 33 CL LIG 1 -9.060 -5.949 0.992 0.00 0.00 -0.084 Cl ATOM 34 C LIG 1 -9.894 -3.410 1.358 0.00 0.00 +0.020 A ATOM 35 C LIG 1 -10.283 -2.141 0.912 0.00 0.00 +0.007 A ENDBRANCH 17 29 ENDBRANCH 11 20 ENDBRANCH 7 11 ENDBRANCH 6 8 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 36 ATOM 36 C LIG 1 0.025 1.604 -0.014 0.00 0.00 +0.019 C BRANCH 36 37 ATOM 37 C LIG 1 1.214 2.202 -0.766 0.00 0.00 +0.104 C BRANCH 37 38 ATOM 38 N LIG 1 2.482 1.722 -0.255 0.00 0.00 -0.311 N ATOM 39 H LIG 1 2.849 0.864 -0.643 0.00 0.00 +0.149 HD ATOM 40 C LIG 1 3.091 2.294 0.841 0.00 0.00 +0.244 C ATOM 41 O LIG 1 2.599 3.202 1.498 0.00 0.00 -0.270 OA BRANCH 40 42 ATOM 42 C LIG 1 4.424 1.742 1.211 0.00 0.00 +0.038 A ATOM 43 C LIG 1 5.289 1.224 0.234 0.00 0.00 +0.030 A ATOM 44 C LIG 1 6.553 0.764 0.643 0.00 0.00 +0.041 A ATOM 45 C LIG 1 6.965 0.806 1.973 0.00 0.00 +0.080 A ATOM 46 N LIG 1 8.239 0.324 2.211 0.00 0.00 -0.225 NA ATOM 47 C LIG 1 8.816 -0.052 1.092 0.00 0.00 +0.162 A ATOM 48 C LIG 1 6.083 1.330 2.939 0.00 0.00 +0.029 A ATOM 49 S LIG 1 7.817 0.099 -0.310 0.00 0.00 -0.052 S ATOM 50 C LIG 1 4.824 1.804 2.549 0.00 0.00 +0.015 A BRANCH 47 51 ATOM 51 N LIG 1 10.078 -0.553 1.024 0.00 0.00 -0.307 N ATOM 52 C LIG 1 11.003 -0.355 -0.058 0.00 0.00 +0.125 C ATOM 53 C LIG 1 12.114 -0.721 0.952 0.00 0.00 +0.087 C ATOM 54 C LIG 1 13.443 0.063 0.828 0.00 0.00 +0.232 C ATOM 55 O LIG 1 13.598 1.280 0.849 0.00 0.00 -0.274 OA ATOM 56 N LIG 1 14.455 -0.850 0.671 0.00 0.00 -0.230 N ATOM 57 C LIG 1 14.008 -2.150 0.629 0.00 0.00 +0.224 C ATOM 58 O LIG 1 14.672 -3.138 0.351 0.00 0.00 -0.275 OA ATOM 59 C LIG 1 12.538 -2.184 0.971 0.00 0.00 +0.115 C ATOM 60 C LIG 1 11.087 -0.281 2.012 0.00 0.00 +0.125 C BRANCH 56 61 ATOM 61 C LIG 1 15.796 -0.441 0.269 0.00 0.00 +0.170 C ATOM 62 C LIG 1 15.906 -0.562 -1.255 0.00 0.00 +0.240 C ATOM 63 O LIG 1 14.934 -0.567 -2.009 0.00 0.00 -0.273 OA ATOM 64 N LIG 1 17.186 -0.610 -1.758 0.00 0.00 -0.255 N ATOM 65 H LIG 1 17.265 -0.670 -2.765 0.00 0.00 +0.158 HD ATOM 66 C LIG 1 18.362 -0.706 -1.058 0.00 0.00 +0.219 C ATOM 67 O LIG 1 19.439 -0.779 -1.640 0.00 0.00 -0.275 OA ATOM 68 C LIG 1 18.262 -0.650 0.450 0.00 0.00 +0.098 C ATOM 69 C LIG 1 16.933 -1.206 0.941 0.00 0.00 +0.041 C ENDBRANCH 56 61 ENDBRANCH 47 51 ENDBRANCH 40 42 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 1 36 TORSDOF 15