REMARK Name = BDB008731 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.956 -0.935 -0.481 0.00 0.00 +0.127 A ATOM 2 N LIG 1 -0.630 -1.139 -0.515 0.00 0.00 -0.224 NA ATOM 3 C LIG 1 0.174 -0.061 -0.497 0.00 0.00 +0.116 A ATOM 4 C LIG 1 -0.280 1.242 -0.416 0.00 0.00 +0.047 A ATOM 5 C LIG 1 -1.657 1.456 -0.346 0.00 0.00 +0.008 A ATOM 6 C LIG 1 -2.503 0.340 -0.402 0.00 0.00 +0.054 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -2.210 2.799 -0.254 0.00 0.00 +0.100 A ATOM 8 C LIG 1 -2.061 3.660 0.827 0.00 0.00 +0.113 A ATOM 9 C LIG 1 -2.607 4.934 0.755 0.00 0.00 +0.115 A ATOM 10 C LIG 1 -2.269 5.561 1.976 0.00 0.00 +0.086 A ATOM 11 N LIG 1 -1.573 4.742 2.775 0.00 0.00 -0.174 NA ATOM 12 C LIG 1 -2.602 6.940 2.401 0.00 0.00 +0.070 C ATOM 13 N LIG 1 -3.301 5.391 -0.309 0.00 0.00 -0.232 NA ATOM 14 C LIG 1 -3.420 4.487 -1.288 0.00 0.00 +0.222 A ATOM 15 N LIG 1 -1.489 3.592 2.070 0.00 0.00 -0.263 N ATOM 16 C LIG 1 -0.858 2.455 2.700 0.00 0.00 +0.173 C ATOM 17 N LIG 1 -2.928 3.236 -1.316 0.00 0.00 -0.233 NA ENDBRANCH 5 7 BRANCH 1 19 ATOM 18 C LIG 1 -2.520 -3.353 -0.518 0.00 0.00 +0.235 C ATOM 19 N LIG 1 -2.845 -2.008 -0.531 0.00 0.00 -0.269 N ATOM 20 H LIG 1 -3.843 -1.827 -0.503 0.00 0.00 +0.156 HD ATOM 21 O LIG 1 -1.400 -3.844 -0.433 0.00 0.00 -0.274 OA BRANCH 18 22 ATOM 22 C LIG 1 -3.793 -4.226 -0.695 0.00 0.00 +0.137 C ATOM 23 C LIG 1 -3.562 -5.629 -0.136 0.00 0.00 +0.034 C BRANCH 22 25 ATOM 24 C LIG 1 -6.223 -4.030 -0.539 0.00 0.00 +0.101 C ATOM 25 N LIG 1 -4.943 -3.535 -0.045 0.00 0.00 -0.309 NA ATOM 26 H LIG 1 -4.890 -3.707 0.962 0.00 0.00 +0.122 HD ENDBRANCH 22 25 ENDBRANCH 18 22 ENDBRANCH 1 19 BRANCH 3 27 ATOM 27 C LIG 1 1.569 -0.357 -0.555 0.00 0.00 -0.041 C ATOM 28 C LIG 1 2.737 -0.635 -0.601 0.00 0.00 -0.059 C BRANCH 28 29 ATOM 29 C LIG 1 4.120 -1.013 -0.649 0.00 0.00 +0.036 A ATOM 30 C LIG 1 5.153 -0.065 -0.822 0.00 0.00 +0.019 A ATOM 31 C LIG 1 6.475 -0.558 -0.848 0.00 0.00 +0.107 A ATOM 32 C LIG 1 7.508 0.365 -1.017 0.00 0.00 +0.149 A ATOM 33 C LIG 1 7.284 1.735 -1.160 0.00 0.00 +0.040 A ATOM 34 C LIG 1 5.987 2.222 -1.137 0.00 0.00 +0.004 A ATOM 35 F LIG 1 8.784 -0.058 -1.047 0.00 0.00 -0.203 F ATOM 36 N LIG 1 6.754 -1.874 -0.715 0.00 0.00 -0.249 NA ATOM 37 C LIG 1 5.745 -2.757 -0.554 0.00 0.00 +0.040 A ATOM 38 C LIG 1 6.112 -4.204 -0.415 0.00 0.00 +0.065 C ATOM 39 C LIG 1 4.929 1.330 -0.969 0.00 0.00 +0.011 A ATOM 40 C LIG 1 4.420 -2.367 -0.516 0.00 0.00 +0.040 A ENDBRANCH 28 29 ENDBRANCH 3 27 TORSDOF 6