REMARK Name = BDB003411 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.791 2.217 -0.729 0.00 0.00 +0.124 C ENDROOT BRANCH 1 5 ATOM 2 N LIG 1 4.308 3.423 -0.507 0.00 0.00 -0.255 N ATOM 3 C LIG 1 3.201 2.564 -0.380 0.00 0.00 +0.309 C ATOM 4 O LIG 1 3.258 1.405 0.030 0.00 0.00 -0.252 OA ATOM 5 N LIG 1 1.966 3.091 -0.741 0.00 0.00 -0.284 N ATOM 6 C LIG 1 1.790 4.446 -1.215 0.00 0.00 +0.111 C ATOM 7 C LIG 1 2.711 5.356 -0.454 0.00 0.00 +0.038 C ATOM 8 C LIG 1 4.125 4.869 -0.682 0.00 0.00 +0.117 C BRANCH 2 11 ATOM 9 C LIG 1 7.285 1.052 -0.741 0.00 0.00 -0.013 A ATOM 10 C LIG 1 5.965 1.546 -0.679 0.00 0.00 +0.032 A ATOM 11 C LIG 1 5.673 2.917 -0.551 0.00 0.00 +0.038 A ATOM 12 C LIG 1 6.777 3.789 -0.518 0.00 0.00 +0.023 A ATOM 13 C LIG 1 8.095 3.320 -0.573 0.00 0.00 +0.002 A ATOM 14 C LIG 1 8.347 1.958 -0.681 0.00 0.00 +0.009 A BRANCH 9 20 ATOM 15 C LIG 1 8.565 -3.760 0.704 0.00 0.00 -0.020 A ATOM 16 C LIG 1 8.165 -2.595 -0.048 0.00 0.00 +0.041 A ATOM 17 C LIG 1 7.982 -3.025 -1.362 0.00 0.00 +0.140 A ATOM 18 N LIG 1 7.611 -2.297 -2.429 0.00 0.00 -0.237 NA ATOM 19 C LIG 1 7.399 -0.993 -2.137 0.00 0.00 +0.123 A ATOM 20 C LIG 1 7.538 -0.385 -0.890 0.00 0.00 +0.019 A ATOM 21 N LIG 1 8.247 -4.362 -1.424 0.00 0.00 -0.346 N ATOM 22 H LIG 1 8.185 -4.904 -2.272 0.00 0.00 +0.167 HD ATOM 23 C LIG 1 7.927 -1.220 0.166 0.00 0.00 +0.061 A ATOM 24 CL LIG 1 8.133 -0.642 1.767 0.00 0.00 -0.082 Cl ATOM 25 C LIG 1 8.601 -4.822 -0.187 0.00 0.00 +0.088 A BRANCH 15 27 ATOM 26 C LIG 1 10.342 -3.504 2.459 0.00 0.00 +0.009 C ATOM 27 C LIG 1 8.896 -3.872 2.160 0.00 0.00 +0.034 C ENDBRANCH 15 27 ENDBRANCH 9 20 ENDBRANCH 2 11 ENDBRANCH 1 5 BRANCH 1 28 ATOM 28 C LIG 1 0.038 2.291 0.615 0.00 0.00 +0.103 C BRANCH 28 29 ATOM 29 N LIG 1 -1.179 1.477 0.731 0.00 0.00 -0.301 NA ATOM 30 C LIG 1 -2.284 1.921 -0.120 0.00 0.00 +0.085 C ATOM 31 C LIG 1 -3.001 0.795 -0.868 0.00 0.00 +0.023 C ATOM 32 C LIG 1 -3.313 -0.431 0.005 0.00 0.00 +0.021 C ATOM 33 C LIG 1 -2.202 -0.721 1.032 0.00 0.00 +0.023 C ATOM 34 C LIG 1 -0.916 0.040 0.712 0.00 0.00 +0.085 C BRANCH 32 35 ATOM 35 C LIG 1 -4.701 -0.349 0.629 0.00 0.00 -0.043 A ATOM 36 C LIG 1 -5.734 -1.156 0.121 0.00 0.00 +0.017 A ATOM 37 C LIG 1 -6.985 -1.046 0.699 0.00 0.00 +0.050 A ATOM 38 C LIG 1 -8.232 -1.741 0.394 0.00 0.00 +0.255 C ATOM 39 N LIG 1 -9.168 -1.284 1.278 0.00 0.00 -0.222 N ATOM 40 C LIG 1 -8.651 -0.316 2.093 0.00 0.00 +0.254 C ATOM 41 O LIG 1 -9.215 0.358 2.929 0.00 0.00 -0.270 OA ATOM 42 O LIG 1 -8.357 -2.563 -0.488 0.00 0.00 -0.270 OA ATOM 43 C LIG 1 -7.239 -0.179 1.740 0.00 0.00 +0.049 A ATOM 44 C LIG 1 -6.258 0.635 2.262 0.00 0.00 +0.014 A ATOM 45 C LIG 1 -4.982 0.544 1.695 0.00 0.00 +0.005 A BRANCH 39 46 ATOM 46 C LIG 1 -10.567 -1.687 1.304 0.00 0.00 +0.171 C ATOM 47 C LIG 1 -10.663 -3.202 1.458 0.00 0.00 +0.240 C ATOM 48 O LIG 1 -10.134 -3.810 2.389 0.00 0.00 -0.273 OA ATOM 49 N LIG 1 -11.326 -3.885 0.468 0.00 0.00 -0.255 N ATOM 50 H LIG 1 -11.353 -4.888 0.583 0.00 0.00 +0.158 HD ATOM 51 C LIG 1 -11.587 -3.451 -0.804 0.00 0.00 +0.219 C ATOM 52 O LIG 1 -11.944 -4.241 -1.672 0.00 0.00 -0.275 OA ATOM 53 C LIG 1 -11.358 -1.989 -1.095 0.00 0.00 +0.098 C ATOM 54 C LIG 1 -11.416 -1.138 0.161 0.00 0.00 +0.041 C ENDBRANCH 39 46 ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 1 28 TORSDOF 8