REMARK Name = BDB038164 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.752 0.181 -3.152 0.00 0.00 -0.300 N ATOM 2 C LIG 1 1.719 0.898 -3.895 0.00 0.00 +0.108 C ATOM 3 C LIG 1 0.345 0.567 -3.316 0.00 0.00 +0.026 C ATOM 4 C LIG 1 0.269 0.957 -1.822 0.00 0.00 -0.022 C ATOM 5 C LIG 1 -0.712 0.048 -1.016 0.00 0.00 +0.038 C ATOM 6 C LIG 1 -1.831 1.078 -1.301 0.00 0.00 +0.120 C ATOM 7 C LIG 1 -0.712 2.127 -1.497 0.00 0.00 +0.038 C ATOM 8 C LIG 1 1.650 1.163 -1.181 0.00 0.00 +0.026 C ATOM 9 C LIG 1 2.627 0.106 -1.692 0.00 0.00 +0.108 C ENDROOT BRANCH 1 15 ATOM 10 C LIG 1 4.844 -2.706 -3.530 0.00 0.00 +0.147 A ATOM 11 C LIG 1 4.578 -3.110 -4.828 0.00 0.00 +0.099 A ATOM 12 CL LIG 1 5.313 -4.476 -5.566 0.00 0.00 -0.078 Cl ATOM 13 C LIG 1 3.682 -2.336 -5.522 0.00 0.00 +0.137 A ATOM 14 N LIG 1 3.070 -1.251 -5.003 0.00 0.00 -0.221 NA ATOM 15 C LIG 1 3.355 -0.924 -3.735 0.00 0.00 +0.220 A ATOM 16 N LIG 1 4.228 -1.630 -2.997 0.00 0.00 -0.198 NA BRANCH 10 17 ATOM 17 N LIG 1 5.808 -3.410 -2.764 0.00 0.00 -0.298 N ATOM 18 H LIG 1 5.658 -4.410 -2.830 0.00 0.00 +0.154 HD BRANCH 17 26 ATOM 19 C LIG 1 8.332 0.569 1.168 0.00 0.00 +0.186 A ATOM 20 C LIG 1 8.965 -0.446 2.088 0.00 0.00 +0.294 A ATOM 21 O LIG 1 9.727 -0.031 2.965 0.00 0.00 -0.264 OA ATOM 22 N LIG 1 8.640 -1.797 1.917 0.00 0.00 -0.303 N ATOM 23 C LIG 1 7.922 -2.235 0.751 0.00 0.00 +0.053 A ATOM 24 C LIG 1 7.396 -1.274 -0.123 0.00 0.00 +0.004 A ATOM 25 C LIG 1 6.687 -1.657 -1.275 0.00 0.00 +0.033 A ATOM 26 C LIG 1 6.469 -2.999 -1.590 0.00 0.00 +0.033 A ATOM 27 C LIG 1 7.032 -3.955 -0.743 0.00 0.00 +0.025 A ATOM 28 C LIG 1 7.741 -3.583 0.412 0.00 0.00 +0.028 A ATOM 29 C LIG 1 7.586 0.148 0.139 0.00 0.00 +0.061 A BRANCH 22 30 ATOM 30 C LIG 1 9.157 -2.779 2.898 0.00 0.00 +0.085 C ATOM 31 C LIG 1 10.646 -3.061 2.684 0.00 0.00 +0.030 C ATOM 32 C LIG 1 8.869 -2.399 4.359 0.00 0.00 +0.030 C ENDBRANCH 22 30 BRANCH 19 33 ATOM 33 O LIG 1 8.592 1.888 1.488 0.00 0.00 -0.477 OA BRANCH 33 34 ATOM 34 C LIG 1 7.978 2.915 0.715 0.00 0.00 +0.324 C BRANCH 34 38 ATOM 35 C LIG 1 9.549 5.467 3.061 0.00 0.00 +0.128 C ATOM 36 N LIG 1 9.006 4.273 2.471 0.00 0.00 -0.316 N ATOM 37 H LIG 1 9.342 3.365 2.787 0.00 0.00 +0.148 HD ATOM 38 C LIG 1 8.364 4.294 1.252 0.00 0.00 +0.250 C ATOM 39 O LIG 1 8.096 5.328 0.645 0.00 0.00 -0.272 OA ENDBRANCH 34 38 ENDBRANCH 33 34 ENDBRANCH 19 33 ENDBRANCH 17 26 ENDBRANCH 10 17 ENDBRANCH 1 15 BRANCH 6 40 ATOM 40 O LIG 1 -2.742 1.329 -0.211 0.00 0.00 -0.373 OA BRANCH 40 41 ATOM 41 C LIG 1 -3.925 0.526 -0.185 0.00 0.00 +0.122 C ATOM 42 C LIG 1 -4.181 0.056 1.242 0.00 0.00 +0.050 C ATOM 43 C LIG 1 -5.435 -0.815 1.283 0.00 0.00 +0.107 C ATOM 44 N LIG 1 -6.514 -0.237 0.476 0.00 0.00 -0.329 N ATOM 45 C LIG 1 -6.381 1.162 0.061 0.00 0.00 +0.107 C ATOM 46 C LIG 1 -5.093 1.348 -0.741 0.00 0.00 +0.050 C BRANCH 44 47 ATOM 47 C LIG 1 -7.447 -1.026 -0.174 0.00 0.00 +0.043 A ATOM 48 C LIG 1 -8.811 -0.735 -0.211 0.00 0.00 +0.070 A ATOM 49 C LIG 1 -9.607 0.324 0.435 0.00 0.00 +0.256 C ATOM 50 N LIG 1 -10.906 0.151 0.037 0.00 0.00 -0.222 N ATOM 51 C LIG 1 -11.048 -0.960 -0.741 0.00 0.00 +0.255 C ATOM 52 O LIG 1 -12.062 -1.452 -1.199 0.00 0.00 -0.270 OA ATOM 53 O LIG 1 -9.189 1.193 1.177 0.00 0.00 -0.269 OA ATOM 54 C LIG 1 -9.713 -1.522 -0.916 0.00 0.00 +0.051 A ATOM 55 C LIG 1 -9.337 -2.646 -1.625 0.00 0.00 +0.014 A ATOM 56 C LIG 1 -7.985 -2.973 -1.609 0.00 0.00 +0.003 A ATOM 57 C LIG 1 -7.062 -2.177 -0.894 0.00 0.00 +0.024 A BRANCH 50 58 ATOM 58 C LIG 1 -12.034 0.960 0.479 0.00 0.00 +0.171 C ATOM 59 C LIG 1 -11.772 2.433 0.169 0.00 0.00 +0.240 C ATOM 60 O LIG 1 -11.499 2.833 -0.963 0.00 0.00 -0.273 OA ATOM 61 N LIG 1 -11.808 3.304 1.230 0.00 0.00 -0.255 N ATOM 62 H LIG 1 -11.600 4.265 0.999 0.00 0.00 +0.158 HD ATOM 63 C LIG 1 -11.632 2.991 2.554 0.00 0.00 +0.219 C ATOM 64 O LIG 1 -11.374 3.870 3.374 0.00 0.00 -0.275 OA ATOM 65 C LIG 1 -11.713 1.534 2.939 0.00 0.00 +0.098 C ATOM 66 C LIG 1 -12.475 0.707 1.919 0.00 0.00 +0.041 C ENDBRANCH 50 58 ENDBRANCH 44 47 ENDBRANCH 40 41 ENDBRANCH 6 40 TORSDOF 11