REMARK Name = BDB004156 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.069 2.550 1.137 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.732 2.727 2.508 0.00 0.00 +0.002 C BRANCH 2 3 ATOM 3 C LIG 1 -2.111 1.919 3.657 0.00 0.00 +0.019 C BRANCH 3 4 ATOM 4 C LIG 1 -2.223 0.401 3.547 0.00 0.00 +0.104 C BRANCH 4 6 ATOM 5 C LIG 1 -3.906 -1.206 2.714 0.00 0.00 +0.215 C ATOM 6 N LIG 1 -3.595 -0.027 3.367 0.00 0.00 -0.315 N ATOM 7 H LIG 1 -4.296 0.373 3.977 0.00 0.00 +0.149 HD ATOM 8 O LIG 1 -3.061 -1.936 2.212 0.00 0.00 -0.276 OA BRANCH 5 9 ATOM 9 C LIG 1 -5.400 -1.459 2.682 0.00 0.00 +0.130 C BRANCH 9 17 ATOM 10 C LIG 1 -9.262 2.147 -0.549 0.00 0.00 +0.052 C ATOM 11 C LIG 1 -8.659 0.824 -0.197 0.00 0.00 -0.008 A ATOM 12 C LIG 1 -7.433 0.304 -0.587 0.00 0.00 -0.029 A ATOM 13 C LIG 1 -6.459 1.056 -1.446 0.00 0.00 +0.045 C ATOM 14 C LIG 1 -7.230 -1.042 -0.057 0.00 0.00 +0.035 A ATOM 15 C LIG 1 -6.117 -1.941 -0.381 0.00 0.00 +0.076 C ATOM 16 N LIG 1 -5.502 -2.655 0.487 0.00 0.00 -0.271 NA ATOM 17 C LIG 1 -5.789 -2.724 1.916 0.00 0.00 +0.183 C ATOM 18 C LIG 1 -7.205 -3.130 2.181 0.00 0.00 +0.163 A ATOM 19 N LIG 1 -8.315 -2.480 1.662 0.00 0.00 -0.275 N ATOM 20 C LIG 1 -9.389 -3.142 2.253 0.00 0.00 +0.135 A ATOM 21 C LIG 1 -10.827 -2.929 1.960 0.00 0.00 +0.088 C ATOM 22 N LIG 1 -8.943 -4.070 3.074 0.00 0.00 -0.134 NA ATOM 23 N LIG 1 -7.582 -4.064 3.029 0.00 0.00 -0.132 NA ATOM 24 C LIG 1 -8.261 -1.374 0.804 0.00 0.00 +0.097 A ATOM 25 S LIG 1 -9.504 -0.232 0.837 0.00 0.00 -0.075 S BRANCH 15 26 ATOM 26 C LIG 1 -5.685 -2.074 -1.806 0.00 0.00 +0.001 A ATOM 27 C LIG 1 -6.611 -2.033 -2.857 0.00 0.00 +0.011 A ATOM 28 C LIG 1 -6.175 -2.188 -4.178 0.00 0.00 +0.020 A ATOM 29 C LIG 1 -4.822 -2.393 -4.445 0.00 0.00 +0.041 A ATOM 30 CL LIG 1 -4.291 -2.577 -6.071 0.00 0.00 -0.084 Cl ATOM 31 C LIG 1 -3.897 -2.454 -3.404 0.00 0.00 +0.020 A ATOM 32 C LIG 1 -4.329 -2.301 -2.084 0.00 0.00 +0.011 A ENDBRANCH 15 26 ENDBRANCH 9 17 ENDBRANCH 5 9 ENDBRANCH 4 6 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 33 ATOM 33 C LIG 1 -2.648 1.395 0.314 0.00 0.00 +0.000 C BRANCH 33 34 ATOM 34 C LIG 1 -2.181 1.387 -1.147 0.00 0.00 +0.002 C BRANCH 34 35 ATOM 35 C LIG 1 -0.666 1.387 -1.355 0.00 0.00 +0.022 C BRANCH 35 36 ATOM 36 C LIG 1 0.044 0.194 -0.713 0.00 0.00 +0.123 C BRANCH 36 37 ATOM 37 N LIG 1 1.482 0.255 -0.927 0.00 0.00 -0.332 N ATOM 38 C LIG 1 2.357 0.990 -0.166 0.00 0.00 +0.146 A ATOM 39 C LIG 1 3.632 0.828 -0.696 0.00 0.00 +0.059 A ATOM 40 C LIG 1 4.679 1.525 -0.060 0.00 0.00 +0.134 A ATOM 41 N LIG 1 4.361 2.303 1.011 0.00 0.00 -0.220 NA ATOM 42 C LIG 1 3.081 2.366 1.416 0.00 0.00 +0.225 A ATOM 43 C LIG 1 3.493 -0.043 -1.818 0.00 0.00 +0.032 A ATOM 44 N LIG 1 2.016 1.746 0.890 0.00 0.00 -0.218 NA ATOM 45 C LIG 1 2.162 -0.383 -1.933 0.00 0.00 +0.088 A BRANCH 40 46 ATOM 46 N LIG 1 6.020 1.501 -0.484 0.00 0.00 -0.312 N ATOM 47 C LIG 1 6.727 0.400 -1.067 0.00 0.00 +0.124 C ATOM 48 C LIG 1 8.020 1.160 -0.698 0.00 0.00 +0.087 C ATOM 49 C LIG 1 9.234 0.348 -0.190 0.00 0.00 +0.232 C ATOM 50 O LIG 1 9.223 -0.606 0.578 0.00 0.00 -0.274 OA ATOM 51 N LIG 1 10.359 0.868 -0.775 0.00 0.00 -0.230 N ATOM 52 C LIG 1 10.084 1.824 -1.725 0.00 0.00 +0.224 C ATOM 53 O LIG 1 10.900 2.396 -2.435 0.00 0.00 -0.275 OA ATOM 54 C LIG 1 8.597 2.081 -1.769 0.00 0.00 +0.115 C ATOM 55 C LIG 1 7.130 1.844 0.360 0.00 0.00 +0.124 C BRANCH 51 56 ATOM 56 C LIG 1 11.695 0.298 -0.642 0.00 0.00 +0.170 C ATOM 57 C LIG 1 11.763 -1.010 -1.439 0.00 0.00 +0.240 C ATOM 58 O LIG 1 11.004 -1.282 -2.368 0.00 0.00 -0.273 OA ATOM 59 N LIG 1 12.789 -1.862 -1.097 0.00 0.00 -0.255 N ATOM 60 H LIG 1 12.854 -2.716 -1.636 0.00 0.00 +0.158 HD ATOM 61 C LIG 1 13.670 -1.744 -0.051 0.00 0.00 +0.219 C ATOM 62 O LIG 1 14.521 -2.602 0.162 0.00 0.00 -0.275 OA ATOM 63 C LIG 1 13.575 -0.481 0.777 0.00 0.00 +0.098 C ATOM 64 C LIG 1 12.152 0.062 0.795 0.00 0.00 +0.041 C ENDBRANCH 51 56 ENDBRANCH 40 46 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 1 33 TORSDOF 14