REMARK Name = BDB043886 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.466 -2.546 -0.456 0.00 0.00 -0.308 N ATOM 2 H LIG 1 -0.885 -3.333 -0.935 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -1.203 -1.382 -0.344 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -0.712 -0.317 0.034 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.667 -1.489 -0.807 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 N LIG 1 -3.365 -0.338 -0.240 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -2.885 0.552 -0.328 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -4.327 -0.468 0.733 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -4.757 -1.552 1.124 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -4.791 0.870 1.334 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 -6.213 0.749 1.624 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -6.505 -0.009 2.230 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 -7.133 1.039 0.660 0.00 0.00 +0.401 C ATOM 14 O LIG 1 -6.899 1.652 -0.369 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 -8.325 0.517 1.027 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -9.486 0.652 0.168 0.00 0.00 +0.107 C ATOM 17 C LIG 1 -9.870 2.123 -0.025 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -10.618 -0.056 0.926 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -9.274 -0.062 -1.171 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 -3.951 1.142 2.591 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 -3.924 2.607 2.958 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -2.850 3.414 2.559 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -2.835 4.775 2.871 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -3.887 5.339 3.590 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -4.957 4.543 3.994 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -4.976 3.183 3.680 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 10 20 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 27 ATOM 27 C LIG 1 -2.707 -1.468 -2.343 0.00 0.00 +0.067 C BRANCH 27 28 ATOM 28 C LIG 1 -4.085 -1.744 -2.899 0.00 0.00 -0.045 A ATOM 29 C LIG 1 -4.505 -3.058 -3.141 0.00 0.00 +0.004 A ATOM 30 C LIG 1 -5.786 -3.312 -3.635 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -6.656 -2.253 -3.894 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -6.251 -0.943 -3.650 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -4.972 -0.689 -3.154 0.00 0.00 +0.004 A ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 3 5 BRANCH 1 34 ATOM 34 C LIG 1 1.004 -2.537 -0.308 0.00 0.00 +0.102 C BRANCH 34 35 ATOM 35 C LIG 1 1.636 -2.058 -1.656 0.00 0.00 +0.143 C BRANCH 35 36 ATOM 36 O LIG 1 1.116 -0.783 -2.060 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 0.934 -0.272 -1.242 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 3.158 -2.003 -1.766 0.00 0.00 +0.129 C BRANCH 38 41 ATOM 39 N LIG 1 5.188 -0.953 -0.984 0.00 0.00 -0.304 N ATOM 40 H LIG 1 5.466 -1.014 -1.958 0.00 0.00 +0.149 HD ATOM 41 C LIG 1 3.836 -1.110 -0.745 0.00 0.00 +0.216 C ATOM 42 O LIG 1 3.271 -0.621 0.227 0.00 0.00 -0.276 OA BRANCH 39 43 ATOM 43 C LIG 1 5.944 0.020 -0.201 0.00 0.00 +0.159 C BRANCH 43 44 ATOM 44 C LIG 1 5.823 1.381 -0.921 0.00 0.00 +0.234 C ATOM 45 N LIG 1 5.989 2.470 -0.095 0.00 0.00 -0.310 N ATOM 46 H LIG 1 6.085 2.337 0.901 0.00 0.00 +0.149 HD ATOM 47 O LIG 1 5.650 1.466 -2.137 0.00 0.00 -0.274 OA BRANCH 45 48 ATOM 48 C LIG 1 5.961 3.823 -0.598 0.00 0.00 +0.139 C BRANCH 48 49 ATOM 49 C LIG 1 7.348 4.340 -0.886 0.00 0.00 -0.030 A ATOM 50 C LIG 1 8.313 4.425 0.129 0.00 0.00 +0.005 A ATOM 51 C LIG 1 9.586 4.935 -0.145 0.00 0.00 +0.000 A ATOM 52 C LIG 1 9.902 5.376 -1.430 0.00 0.00 +0.000 A ATOM 53 C LIG 1 8.951 5.298 -2.446 0.00 0.00 +0.000 A ATOM 54 C LIG 1 7.681 4.782 -2.176 0.00 0.00 +0.005 A ENDBRANCH 48 49 ENDBRANCH 45 48 ENDBRANCH 43 44 BRANCH 43 55 ATOM 55 C LIG 1 7.429 -0.359 -0.091 0.00 0.00 +0.034 C BRANCH 55 57 ATOM 56 C LIG 1 7.082 -2.746 0.780 0.00 0.00 +0.007 C ATOM 57 C LIG 1 7.745 -1.389 1.014 0.00 0.00 -0.015 C ATOM 58 C LIG 1 9.263 -1.570 1.124 0.00 0.00 +0.007 C ENDBRANCH 55 57 ENDBRANCH 43 55 ENDBRANCH 39 43 ENDBRANCH 38 41 ENDBRANCH 35 38 ENDBRANCH 34 35 BRANCH 34 59 ATOM 59 C LIG 1 1.461 -3.947 0.125 0.00 0.00 +0.028 C BRANCH 59 60 ATOM 60 C LIG 1 2.702 -4.002 1.040 0.00 0.00 -0.015 C ATOM 61 C LIG 1 2.443 -3.376 2.411 0.00 0.00 +0.007 C ATOM 62 C LIG 1 3.147 -5.456 1.218 0.00 0.00 +0.007 C ENDBRANCH 59 60 ENDBRANCH 34 59 ENDBRANCH 1 34 TORSDOF 23