REMARK Name = BDB004193 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.500 2.507 1.859 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.783 1.240 1.050 0.00 0.00 +0.000 C BRANCH 2 3 ATOM 3 C LIG 1 -1.695 0.211 1.731 0.00 0.00 +0.000 C BRANCH 3 4 ATOM 4 C LIG 1 -1.295 -0.211 3.154 0.00 0.00 +0.000 C BRANCH 4 5 ATOM 5 C LIG 1 0.121 -0.780 3.276 0.00 0.00 +0.000 C BRANCH 5 6 ATOM 6 C LIG 1 0.229 -2.232 2.792 0.00 0.00 +0.009 C BRANCH 6 7 ATOM 7 C LIG 1 1.687 -2.635 2.536 0.00 0.00 +0.096 C BRANCH 7 8 ATOM 8 C LIG 1 2.219 -2.105 1.208 0.00 0.00 +0.216 C ATOM 9 N LIG 1 3.568 -2.308 0.932 0.00 0.00 -0.301 N ATOM 10 C LIG 1 4.065 -1.914 -0.385 0.00 0.00 +0.108 C ATOM 11 C LIG 1 5.191 -2.824 -0.859 0.00 0.00 +0.027 C ATOM 12 C LIG 1 6.370 -2.870 0.132 0.00 0.00 +0.022 C ATOM 13 C LIG 1 5.974 -2.402 1.543 0.00 0.00 +0.027 C ATOM 14 C LIG 1 4.547 -2.819 1.893 0.00 0.00 +0.108 C ATOM 15 O LIG 1 1.468 -1.566 0.393 0.00 0.00 -0.276 OA BRANCH 12 16 ATOM 16 C LIG 1 7.591 -2.122 -0.378 0.00 0.00 -0.044 A ATOM 17 C LIG 1 7.530 -0.772 -0.745 0.00 0.00 +0.004 A ATOM 18 C LIG 1 8.661 -0.109 -1.234 0.00 0.00 +0.007 A ATOM 19 C LIG 1 9.886 -0.775 -1.384 0.00 0.00 -0.007 A ATOM 20 C LIG 1 9.949 -2.122 -0.992 0.00 0.00 +0.007 A ATOM 21 C LIG 1 8.818 -2.784 -0.499 0.00 0.00 +0.004 A BRANCH 19 22 ATOM 22 C LIG 1 11.112 -0.056 -1.921 0.00 0.00 +0.171 C ATOM 23 C LIG 1 12.112 0.358 -0.797 0.00 0.00 +0.256 C ATOM 24 O LIG 1 12.230 -0.203 0.291 0.00 0.00 -0.272 OA ATOM 25 N LIG 1 12.962 1.395 -1.138 0.00 0.00 -0.252 N ATOM 26 H LIG 1 13.630 1.693 -0.442 0.00 0.00 +0.158 HD ATOM 27 C LIG 1 12.951 2.057 -2.347 0.00 0.00 +0.248 C ATOM 28 O LIG 1 13.763 2.937 -2.614 0.00 0.00 -0.273 OA ATOM 29 C LIG 1 11.909 1.535 -3.344 0.00 0.00 +0.206 C ATOM 30 C LIG 1 12.373 0.234 -3.971 0.00 0.00 +0.045 C ATOM 31 O LIG 1 10.735 1.165 -2.608 0.00 0.00 -0.347 OA ATOM 32 C LIG 1 11.875 -0.836 -3.007 0.00 0.00 +0.052 C ENDBRANCH 19 22 ENDBRANCH 12 16 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 33 ATOM 33 C LIG 1 -1.718 3.401 2.107 0.00 0.00 +0.002 C BRANCH 33 34 ATOM 34 C LIG 1 -2.151 4.162 0.848 0.00 0.00 +0.019 C BRANCH 34 35 ATOM 35 C LIG 1 -3.220 5.212 1.146 0.00 0.00 +0.104 C BRANCH 35 37 ATOM 36 C LIG 1 -5.343 4.584 0.072 0.00 0.00 +0.215 C ATOM 37 N LIG 1 -4.558 4.662 1.199 0.00 0.00 -0.315 N ATOM 38 H LIG 1 -4.818 4.096 2.005 0.00 0.00 +0.149 HD ATOM 39 O LIG 1 -4.968 4.933 -1.044 0.00 0.00 -0.276 OA BRANCH 36 40 ATOM 40 C LIG 1 -6.728 4.026 0.296 0.00 0.00 +0.130 C BRANCH 40 48 ATOM 41 C LIG 1 -6.019 -3.102 -2.751 0.00 0.00 +0.052 C ATOM 42 C LIG 1 -6.403 -1.981 -1.839 0.00 0.00 -0.008 A ATOM 43 C LIG 1 -7.338 -0.975 -2.049 0.00 0.00 -0.029 A ATOM 44 C LIG 1 -8.128 -0.834 -3.317 0.00 0.00 +0.045 C ATOM 45 C LIG 1 -7.438 -0.090 -0.897 0.00 0.00 +0.035 A ATOM 46 C LIG 1 -8.434 0.977 -0.697 0.00 0.00 +0.076 C ATOM 47 N LIG 1 -8.141 2.151 -0.253 0.00 0.00 -0.271 NA ATOM 48 C LIG 1 -6.748 2.521 0.029 0.00 0.00 +0.183 C ATOM 49 C LIG 1 -6.238 1.736 1.199 0.00 0.00 +0.163 A ATOM 50 N LIG 1 -6.093 0.359 1.141 0.00 0.00 -0.275 N ATOM 51 C LIG 1 -5.490 0.037 2.350 0.00 0.00 +0.135 A ATOM 52 C LIG 1 -5.170 -1.326 2.834 0.00 0.00 +0.088 C ATOM 53 N LIG 1 -5.307 1.136 3.057 0.00 0.00 -0.134 NA ATOM 54 N LIG 1 -5.774 2.197 2.340 0.00 0.00 -0.132 NA ATOM 55 C LIG 1 -6.461 -0.410 0.032 0.00 0.00 +0.097 A ATOM 56 S LIG 1 -5.633 -1.834 -0.326 0.00 0.00 -0.075 S BRANCH 46 57 ATOM 57 C LIG 1 -9.868 0.672 -0.983 0.00 0.00 +0.001 A ATOM 58 C LIG 1 -10.407 -0.601 -0.745 0.00 0.00 +0.011 A ATOM 59 C LIG 1 -11.748 -0.859 -1.041 0.00 0.00 +0.020 A ATOM 60 C LIG 1 -12.551 0.150 -1.567 0.00 0.00 +0.041 A ATOM 61 CL LIG 1 -14.193 -0.179 -1.955 0.00 0.00 -0.084 Cl ATOM 62 C LIG 1 -12.030 1.425 -1.784 0.00 0.00 +0.020 A ATOM 63 C LIG 1 -10.690 1.688 -1.485 0.00 0.00 +0.011 A ENDBRANCH 46 57 ENDBRANCH 40 48 ENDBRANCH 36 40 ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 1 33 TORSDOF 16