REMARK Name = BDB031362 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.654 -0.436 1.701 0.00 0.00 +0.188 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.635 -0.727 0.197 0.00 0.00 +0.188 C BRANCH 2 3 ATOM 3 O LIG 1 1.365 0.284 -0.505 0.00 0.00 -0.376 OA BRANCH 3 4 ATOM 4 C LIG 1 1.342 0.047 -1.919 0.00 0.00 +0.178 C BRANCH 4 5 ATOM 5 C LIG 1 2.178 1.123 -2.614 0.00 0.00 +0.132 C BRANCH 5 7 ATOM 6 C LIG 1 4.423 0.117 -2.671 0.00 0.00 +0.244 C ATOM 7 N LIG 1 3.569 1.087 -2.190 0.00 0.00 -0.309 N ATOM 8 H LIG 1 3.746 1.451 -1.262 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 4.129 -0.668 -3.565 0.00 0.00 -0.270 OA BRANCH 6 15 ATOM 10 C LIG 1 9.443 -2.009 -0.396 0.00 0.00 +0.115 A ATOM 11 N LIG 1 9.426 -0.626 -0.222 0.00 0.00 -0.296 N ATOM 12 C LIG 1 8.219 -0.173 -0.751 0.00 0.00 +0.074 A ATOM 13 C LIG 1 7.596 -1.317 -1.242 0.00 0.00 +0.090 A ATOM 14 C LIG 1 6.349 -1.225 -1.877 0.00 0.00 +0.043 A ATOM 15 C LIG 1 5.747 0.033 -2.002 0.00 0.00 +0.039 A ATOM 16 C LIG 1 6.397 1.183 -1.538 0.00 0.00 +0.015 A ATOM 17 C LIG 1 7.649 1.103 -0.915 0.00 0.00 +0.029 A ATOM 18 N LIG 1 8.357 -2.427 -1.018 0.00 0.00 -0.232 NA BRANCH 11 19 ATOM 19 C LIG 1 10.431 0.187 0.375 0.00 0.00 +0.050 A ATOM 20 C LIG 1 11.781 -0.027 0.055 0.00 0.00 +0.054 A ATOM 21 C LIG 1 12.697 0.807 0.654 0.00 0.00 +0.069 A ATOM 22 C LIG 1 12.322 1.817 1.538 0.00 0.00 +0.067 A ATOM 23 N LIG 1 13.475 2.476 1.949 0.00 0.00 -0.306 N ATOM 24 H LIG 1 13.543 3.262 2.573 0.00 0.00 +0.170 HD ATOM 25 C LIG 1 14.580 1.889 1.314 0.00 0.00 +0.325 A ATOM 26 O LIG 1 15.746 2.224 1.426 0.00 0.00 -0.247 OA ATOM 27 C LIG 1 11.011 2.052 1.869 0.00 0.00 +0.030 A ATOM 28 N LIG 1 14.080 0.849 0.517 0.00 0.00 -0.306 N ATOM 29 H LIG 1 14.659 0.264 -0.063 0.00 0.00 +0.170 HD ATOM 30 C LIG 1 10.053 1.221 1.273 0.00 0.00 +0.028 A ENDBRANCH 11 19 BRANCH 10 32 ATOM 31 C LIG 1 11.259 -3.636 -0.936 0.00 0.00 +0.012 C ATOM 32 C LIG 1 10.462 -2.952 0.165 0.00 0.00 +0.071 C ENDBRANCH 10 32 ENDBRANCH 6 15 ENDBRANCH 5 7 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 33 ATOM 33 O LIG 1 0.071 0.810 2.103 0.00 0.00 -0.376 OA BRANCH 33 34 ATOM 34 C LIG 1 -1.265 1.045 1.663 0.00 0.00 +0.178 C BRANCH 34 35 ATOM 35 C LIG 1 -2.284 0.065 2.255 0.00 0.00 +0.132 C BRANCH 35 36 ATOM 36 N LIG 1 -3.645 0.339 1.833 0.00 0.00 -0.313 N ATOM 37 H LIG 1 -4.258 0.843 2.460 0.00 0.00 +0.149 HD ATOM 38 C LIG 1 -4.067 0.013 0.559 0.00 0.00 +0.216 C ATOM 39 O LIG 1 -3.317 -0.482 -0.274 0.00 0.00 -0.276 OA BRANCH 38 40 ATOM 40 C LIG 1 -5.505 0.404 0.283 0.00 0.00 +0.130 C BRANCH 40 41 ATOM 41 C LIG 1 -6.105 -0.373 -0.892 0.00 0.00 +0.183 C ATOM 42 C LIG 1 -6.488 -1.780 -0.558 0.00 0.00 +0.163 A ATOM 43 N LIG 1 -7.576 -2.131 0.228 0.00 0.00 -0.275 N ATOM 44 C LIG 1 -7.481 -3.516 0.329 0.00 0.00 +0.135 A ATOM 45 N LIG 1 -6.420 -3.936 -0.329 0.00 0.00 -0.134 NA ATOM 46 C LIG 1 -8.452 -4.426 0.982 0.00 0.00 +0.088 C ATOM 47 C LIG 1 -8.472 -1.216 0.792 0.00 0.00 +0.097 A ATOM 48 S LIG 1 -9.243 -1.585 2.248 0.00 0.00 -0.075 S ATOM 49 C LIG 1 -9.891 -0.016 2.385 0.00 0.00 -0.008 A ATOM 50 C LIG 1 -9.531 0.792 1.315 0.00 0.00 -0.029 A ATOM 51 C LIG 1 -9.899 2.243 1.217 0.00 0.00 +0.045 C ATOM 52 C LIG 1 -10.713 0.333 3.584 0.00 0.00 +0.052 C ATOM 53 C LIG 1 -8.767 0.050 0.318 0.00 0.00 +0.035 A ATOM 54 C LIG 1 -8.371 0.540 -1.008 0.00 0.00 +0.076 C ATOM 55 N LIG 1 -5.806 -2.857 -0.886 0.00 0.00 -0.132 NA ATOM 56 N LIG 1 -7.206 0.368 -1.515 0.00 0.00 -0.271 NA BRANCH 54 57 ATOM 57 C LIG 1 -9.389 1.255 -1.839 0.00 0.00 +0.001 A ATOM 58 C LIG 1 -8.968 2.276 -2.703 0.00 0.00 +0.011 A ATOM 59 C LIG 1 -9.896 2.944 -3.506 0.00 0.00 +0.020 A ATOM 60 C LIG 1 -11.241 2.584 -3.457 0.00 0.00 +0.041 A ATOM 61 CL LIG 1 -12.383 3.405 -4.447 0.00 0.00 -0.084 Cl ATOM 62 C LIG 1 -11.668 1.557 -2.616 0.00 0.00 +0.020 A ATOM 63 C LIG 1 -10.742 0.886 -1.811 0.00 0.00 +0.011 A ENDBRANCH 54 57 ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 1 33 TORSDOF 15