REMARK Name = BDB037954 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.828 1.860 -1.132 0.00 0.00 +0.234 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -4.894 4.946 0.828 0.00 0.00 -0.299 N ATOM 3 C LIG 1 -4.922 3.918 -0.212 0.00 0.00 +0.114 C ATOM 4 C LIG 1 -3.814 2.878 0.019 0.00 0.00 +0.044 C ATOM 5 C LIG 1 -2.449 3.582 0.161 0.00 0.00 +0.010 C ATOM 6 C LIG 1 -2.489 4.703 1.205 0.00 0.00 +0.019 C ATOM 7 C LIG 1 -3.635 5.678 0.932 0.00 0.00 +0.108 C BRANCH 2 13 ATOM 8 C LIG 1 -7.031 3.327 3.222 0.00 0.00 +0.147 A ATOM 9 C LIG 1 -6.952 4.180 4.311 0.00 0.00 +0.099 A ATOM 10 CL LIG 1 -7.836 3.941 5.767 0.00 0.00 -0.078 Cl ATOM 11 C LIG 1 -6.115 5.258 4.169 0.00 0.00 +0.137 A ATOM 12 N LIG 1 -5.411 5.512 3.049 0.00 0.00 -0.221 NA ATOM 13 C LIG 1 -5.550 4.664 2.018 0.00 0.00 +0.220 A ATOM 14 N LIG 1 -6.334 3.575 2.091 0.00 0.00 -0.198 NA BRANCH 8 15 ATOM 15 N LIG 1 -7.842 2.166 3.307 0.00 0.00 -0.298 N ATOM 16 H LIG 1 -8.747 2.400 3.701 0.00 0.00 +0.154 HD BRANCH 15 25 ATOM 17 C LIG 1 -10.446 -2.619 0.507 0.00 0.00 +0.186 A ATOM 18 C LIG 1 -9.203 -3.146 -0.172 0.00 0.00 +0.293 A ATOM 19 O LIG 1 -9.285 -4.170 -0.851 0.00 0.00 -0.264 OA ATOM 20 N LIG 1 -8.015 -2.441 0.003 0.00 0.00 -0.308 N ATOM 21 C LIG 1 -6.816 -2.938 -0.654 0.00 0.00 +0.152 C ATOM 22 C LIG 1 -7.942 -1.270 0.812 0.00 0.00 +0.052 A ATOM 23 C LIG 1 -9.098 -0.813 1.457 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -9.051 0.328 2.276 0.00 0.00 +0.033 A ATOM 25 C LIG 1 -7.863 1.048 2.450 0.00 0.00 +0.033 A ATOM 26 C LIG 1 -6.715 0.577 1.810 0.00 0.00 +0.025 A ATOM 27 C LIG 1 -6.750 -0.562 0.997 0.00 0.00 +0.028 A ATOM 28 C LIG 1 -10.363 -1.521 1.275 0.00 0.00 +0.061 A BRANCH 17 29 ATOM 29 O LIG 1 -11.597 -3.345 0.261 0.00 0.00 -0.477 OA BRANCH 29 30 ATOM 30 C LIG 1 -12.825 -2.891 0.816 0.00 0.00 +0.324 C BRANCH 30 34 ATOM 31 C LIG 1 -14.575 -5.795 -0.915 0.00 0.00 +0.128 C ATOM 32 N LIG 1 -13.614 -4.925 -0.291 0.00 0.00 -0.316 N ATOM 33 H LIG 1 -12.635 -4.998 -0.558 0.00 0.00 +0.148 HD ATOM 34 C LIG 1 -13.989 -3.764 0.349 0.00 0.00 +0.250 C ATOM 35 O LIG 1 -15.159 -3.446 0.554 0.00 0.00 -0.272 OA ENDBRANCH 30 34 ENDBRANCH 29 30 ENDBRANCH 17 29 ENDBRANCH 15 25 ENDBRANCH 8 15 ENDBRANCH 2 13 ENDBRANCH 1 4 BRANCH 1 36 ATOM 36 O LIG 1 -2.966 0.752 -0.843 0.00 0.00 -0.492 OA BRANCH 36 37 ATOM 37 C LIG 1 -1.757 0.738 -1.480 0.00 0.00 +0.121 A ATOM 38 C LIG 1 -0.673 0.322 -0.709 0.00 0.00 +0.046 A ATOM 39 C LIG 1 0.615 0.303 -1.248 0.00 0.00 +0.007 A ATOM 40 C LIG 1 0.836 0.688 -2.578 0.00 0.00 -0.044 A ATOM 41 C LIG 1 -0.271 1.044 -3.362 0.00 0.00 +0.007 A ATOM 42 C LIG 1 -1.560 1.059 -2.821 0.00 0.00 +0.046 A BRANCH 40 43 ATOM 43 C LIG 1 2.230 0.713 -3.180 0.00 0.00 +0.021 C ATOM 44 C LIG 1 3.213 1.565 -2.364 0.00 0.00 +0.023 C ATOM 45 C LIG 1 4.580 1.650 -3.056 0.00 0.00 +0.086 C ATOM 46 N LIG 1 4.915 0.451 -3.833 0.00 0.00 -0.291 NA ATOM 47 C LIG 1 4.322 -0.766 -3.287 0.00 0.00 +0.086 C ATOM 48 C LIG 1 2.792 -0.705 -3.400 0.00 0.00 +0.023 C BRANCH 46 49 ATOM 49 C LIG 1 6.345 0.337 -4.127 0.00 0.00 +0.174 C BRANCH 49 50 ATOM 50 C LIG 1 7.187 0.033 -2.962 0.00 0.00 -0.081 C ATOM 51 C LIG 1 7.899 -0.217 -2.028 0.00 0.00 -0.065 C BRANCH 51 52 ATOM 52 C LIG 1 8.781 -0.516 -0.942 0.00 0.00 +0.025 A ATOM 53 C LIG 1 10.047 -1.054 -1.215 0.00 0.00 +0.022 A ATOM 54 C LIG 1 10.891 -1.319 -0.150 0.00 0.00 -0.017 A ATOM 55 C LIG 1 12.284 -1.850 -0.148 0.00 0.00 +0.144 C ATOM 56 N LIG 1 12.583 -1.962 1.274 0.00 0.00 -0.282 N ATOM 57 C LIG 1 11.579 -1.415 2.060 0.00 0.00 +0.248 C ATOM 58 O LIG 1 11.573 -1.230 3.262 0.00 0.00 -0.270 OA ATOM 59 C LIG 1 10.480 -1.054 1.155 0.00 0.00 +0.042 A ATOM 60 C LIG 1 9.239 -0.523 1.454 0.00 0.00 +0.014 A ATOM 61 C LIG 1 8.380 -0.253 0.383 0.00 0.00 +0.017 A BRANCH 56 62 ATOM 62 C LIG 1 13.939 -2.231 1.741 0.00 0.00 +0.163 C ATOM 63 C LIG 1 14.744 -0.931 1.888 0.00 0.00 +0.240 C ATOM 64 O LIG 1 14.566 0.060 1.181 0.00 0.00 -0.273 OA ATOM 65 N LIG 1 15.786 -0.966 2.786 0.00 0.00 -0.255 N ATOM 66 H LIG 1 16.351 -0.131 2.835 0.00 0.00 +0.158 HD ATOM 67 C LIG 1 16.257 -2.050 3.482 0.00 0.00 +0.219 C ATOM 68 O LIG 1 17.323 -1.996 4.089 0.00 0.00 -0.275 OA ATOM 69 C LIG 1 15.454 -3.327 3.380 0.00 0.00 +0.098 C ATOM 70 C LIG 1 14.001 -3.046 3.033 0.00 0.00 +0.041 C ENDBRANCH 56 62 ENDBRANCH 51 52 ENDBRANCH 49 50 ENDBRANCH 46 49 ENDBRANCH 40 43 ENDBRANCH 36 37 ENDBRANCH 1 36 TORSDOF 14