REMARK Name = BDB038043 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.270 -2.835 2.066 0.00 0.00 -0.297 N ATOM 2 C LIG 1 -0.040 -3.292 2.530 0.00 0.00 +0.123 C ATOM 3 C LIG 1 -1.183 -2.480 1.877 0.00 0.00 +0.104 C ATOM 4 N LIG 1 -1.156 -2.409 0.398 0.00 0.00 -0.294 NA ATOM 5 C LIG 1 0.100 -2.974 -0.143 0.00 0.00 +0.104 C ATOM 6 C LIG 1 1.354 -2.502 0.636 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 3.826 -0.574 3.179 0.00 0.00 +0.147 A ATOM 8 C LIG 1 3.407 -0.261 4.465 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 4.254 0.821 5.499 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 2.244 -0.856 4.883 0.00 0.00 +0.137 A ATOM 11 N LIG 1 1.524 -1.703 4.121 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 1.973 -1.959 2.883 0.00 0.00 +0.220 A ATOM 13 N LIG 1 3.110 -1.417 2.406 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 5.047 -0.025 2.704 0.00 0.00 -0.298 N ATOM 15 H LIG 1 5.150 0.929 3.034 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 9.320 1.194 -1.505 0.00 0.00 +0.186 A ATOM 17 C LIG 1 9.164 -0.070 -2.320 0.00 0.00 +0.293 A ATOM 18 O LIG 1 9.898 -0.241 -3.296 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 8.192 -0.985 -1.925 0.00 0.00 -0.308 N ATOM 20 C LIG 1 8.035 -2.201 -2.708 0.00 0.00 +0.152 C ATOM 21 C LIG 1 7.372 -0.770 -0.779 0.00 0.00 +0.052 A ATOM 22 C LIG 1 7.530 0.404 -0.037 0.00 0.00 +0.004 A ATOM 23 C LIG 1 6.740 0.634 1.103 0.00 0.00 +0.033 A ATOM 24 C LIG 1 5.766 -0.286 1.520 0.00 0.00 +0.033 A ATOM 25 C LIG 1 5.640 -1.466 0.788 0.00 0.00 +0.025 A ATOM 26 C LIG 1 6.418 -1.702 -0.353 0.00 0.00 +0.028 A ATOM 27 C LIG 1 8.529 1.393 -0.438 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 10.302 2.056 -1.952 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 10.527 3.271 -1.249 0.00 0.00 +0.324 C BRANCH 29 33 ATOM 30 C LIG 1 13.615 3.834 -3.408 0.00 0.00 +0.128 C ATOM 31 N LIG 1 12.508 3.265 -2.685 0.00 0.00 -0.316 N ATOM 32 H LIG 1 12.114 2.379 -2.998 0.00 0.00 +0.148 HD ATOM 33 C LIG 1 11.720 4.021 -1.843 0.00 0.00 +0.250 C ATOM 34 O LIG 1 11.958 5.190 -1.552 0.00 0.00 -0.272 OA ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 35 ATOM 35 C LIG 1 -2.415 -2.734 -0.324 0.00 0.00 +0.019 C ATOM 36 C LIG 1 -2.169 -2.745 -1.867 0.00 0.00 +0.028 C ATOM 37 C LIG 1 -2.919 -4.160 0.016 0.00 0.00 +0.028 C BRANCH 35 38 ATOM 38 C LIG 1 -3.559 -1.657 -0.075 0.00 0.00 +0.012 C ATOM 39 C LIG 1 -4.309 -1.728 1.274 0.00 0.00 +0.024 C ATOM 40 C LIG 1 -5.461 -0.719 1.316 0.00 0.00 +0.105 C ATOM 41 N LIG 1 -4.916 0.628 1.105 0.00 0.00 -0.329 N ATOM 42 C LIG 1 -4.234 0.798 -0.186 0.00 0.00 +0.105 C ATOM 43 C LIG 1 -3.076 -0.200 -0.287 0.00 0.00 +0.024 C BRANCH 41 44 ATOM 44 C LIG 1 -5.801 1.660 1.432 0.00 0.00 +0.043 A ATOM 45 C LIG 1 -7.003 1.980 0.808 0.00 0.00 +0.070 A ATOM 46 C LIG 1 -7.719 1.412 -0.347 0.00 0.00 +0.256 C ATOM 47 N LIG 1 -8.883 2.119 -0.495 0.00 0.00 -0.222 N ATOM 48 C LIG 1 -8.967 3.134 0.411 0.00 0.00 +0.255 C ATOM 49 O LIG 1 -9.811 4.004 0.507 0.00 0.00 -0.270 OA ATOM 50 O LIG 1 -7.347 0.485 -1.042 0.00 0.00 -0.269 OA ATOM 51 C LIG 1 -7.787 3.036 1.263 0.00 0.00 +0.051 A ATOM 52 C LIG 1 -7.440 3.832 2.340 0.00 0.00 +0.014 A ATOM 53 C LIG 1 -6.244 3.537 2.983 0.00 0.00 +0.003 A ATOM 54 C LIG 1 -5.442 2.469 2.533 0.00 0.00 +0.024 A BRANCH 47 55 ATOM 55 C LIG 1 -9.854 1.932 -1.565 0.00 0.00 +0.171 C ATOM 56 C LIG 1 -10.310 0.475 -1.614 0.00 0.00 +0.240 C ATOM 57 O LIG 1 -10.851 -0.083 -0.659 0.00 0.00 -0.273 OA ATOM 58 N LIG 1 -10.032 -0.223 -2.764 0.00 0.00 -0.255 N ATOM 59 H LIG 1 -10.317 -1.192 -2.762 0.00 0.00 +0.158 HD ATOM 60 C LIG 1 -9.139 0.112 -3.751 0.00 0.00 +0.219 C ATOM 61 O LIG 1 -8.822 -0.705 -4.612 0.00 0.00 -0.275 OA ATOM 62 C LIG 1 -8.544 1.499 -3.700 0.00 0.00 +0.098 C ATOM 63 C LIG 1 -9.419 2.469 -2.928 0.00 0.00 +0.041 C ENDBRANCH 47 55 ENDBRANCH 41 44 ENDBRANCH 35 38 ENDBRANCH 4 35 TORSDOF 10