REMARK Name = BDB004158 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.976 -2.215 2.132 0.00 0.00 +0.019 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -3.227 -1.948 2.966 0.00 0.00 +0.104 C BRANCH 2 4 ATOM 3 C LIG 1 -5.466 -1.258 2.164 0.00 0.00 +0.215 C ATOM 4 N LIG 1 -4.113 -1.035 2.272 0.00 0.00 -0.315 N ATOM 5 H LIG 1 -3.731 -0.148 1.970 0.00 0.00 +0.149 HD ATOM 6 O LIG 1 -6.048 -2.220 2.657 0.00 0.00 -0.276 OA BRANCH 3 7 ATOM 7 C LIG 1 -6.214 -0.196 1.391 0.00 0.00 +0.130 C BRANCH 7 15 ATOM 8 C LIG 1 -12.258 -0.747 0.295 0.00 0.00 +0.052 C ATOM 9 C LIG 1 -10.832 -0.657 -0.144 0.00 0.00 -0.008 A ATOM 10 C LIG 1 -10.021 0.467 -0.232 0.00 0.00 -0.029 A ATOM 11 C LIG 1 -10.478 1.840 0.163 0.00 0.00 +0.045 C ATOM 12 C LIG 1 -8.695 0.134 -0.744 0.00 0.00 +0.035 A ATOM 13 C LIG 1 -7.643 1.096 -1.099 0.00 0.00 +0.076 C ATOM 14 N LIG 1 -6.404 0.958 -0.789 0.00 0.00 -0.271 NA ATOM 15 C LIG 1 -5.845 -0.202 -0.091 0.00 0.00 +0.183 C ATOM 16 C LIG 1 -6.119 -1.482 -0.809 0.00 0.00 +0.163 A ATOM 17 N LIG 1 -7.386 -1.947 -1.117 0.00 0.00 -0.275 N ATOM 18 C LIG 1 -7.152 -3.206 -1.663 0.00 0.00 +0.135 A ATOM 19 C LIG 1 -8.164 -4.130 -2.224 0.00 0.00 +0.088 C ATOM 20 N LIG 1 -5.854 -3.437 -1.701 0.00 0.00 -0.134 NA ATOM 21 N LIG 1 -5.210 -2.361 -1.172 0.00 0.00 -0.132 NA ATOM 22 C LIG 1 -8.566 -1.240 -0.862 0.00 0.00 +0.097 A ATOM 23 S LIG 1 -10.003 -2.079 -0.581 0.00 0.00 -0.075 S BRANCH 13 24 ATOM 24 C LIG 1 -8.019 2.301 -1.903 0.00 0.00 +0.001 A ATOM 25 C LIG 1 -9.000 2.233 -2.903 0.00 0.00 +0.011 A ATOM 26 C LIG 1 -9.307 3.366 -3.661 0.00 0.00 +0.020 A ATOM 27 C LIG 1 -8.626 4.562 -3.431 0.00 0.00 +0.041 A ATOM 28 CL LIG 1 -9.006 5.954 -4.367 0.00 0.00 -0.084 Cl ATOM 29 C LIG 1 -7.637 4.635 -2.452 0.00 0.00 +0.020 A ATOM 30 C LIG 1 -7.328 3.504 -1.692 0.00 0.00 +0.011 A ENDBRANCH 13 24 ENDBRANCH 7 15 ENDBRANCH 3 7 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 31 ATOM 31 C LIG 1 -0.986 -3.104 2.884 0.00 0.00 +0.002 C BRANCH 31 32 ATOM 32 C LIG 1 0.251 -3.485 2.063 0.00 0.00 +0.000 C BRANCH 32 33 ATOM 33 C LIG 1 1.082 -2.277 1.618 0.00 0.00 +0.000 C BRANCH 33 34 ATOM 34 C LIG 1 2.414 -2.660 0.964 0.00 0.00 +0.003 C BRANCH 34 35 ATOM 35 C LIG 1 3.437 -3.204 1.968 0.00 0.00 +0.041 C BRANCH 35 36 ATOM 36 C LIG 1 4.793 -3.495 1.321 0.00 0.00 +0.229 C BRANCH 36 37 ATOM 37 O LIG 1 5.372 -2.325 0.741 0.00 0.00 -0.492 OA BRANCH 37 38 ATOM 38 C LIG 1 6.168 -1.528 1.514 0.00 0.00 +0.122 A ATOM 39 C LIG 1 6.857 -0.529 0.807 0.00 0.00 +0.070 A ATOM 40 C LIG 1 7.721 0.413 1.414 0.00 0.00 +0.051 A ATOM 41 C LIG 1 7.862 0.286 2.816 0.00 0.00 +0.073 A ATOM 42 C LIG 1 7.167 -0.711 3.532 0.00 0.00 +0.024 A ATOM 43 C LIG 1 6.325 -1.613 2.887 0.00 0.00 +0.047 A BRANCH 40 44 ATOM 44 N LIG 1 8.368 1.353 0.629 0.00 0.00 -0.328 N ATOM 45 C LIG 1 8.370 1.312 -0.845 0.00 0.00 +0.121 C ATOM 46 C LIG 1 9.373 2.413 -1.258 0.00 0.00 +0.064 C ATOM 47 C LIG 1 9.000 2.991 -2.619 0.00 0.00 +0.227 C ATOM 48 O LIG 1 7.885 2.868 -3.120 0.00 0.00 -0.275 OA ATOM 49 N LIG 1 9.924 3.800 -3.220 0.00 0.00 -0.256 N ATOM 50 H LIG 1 9.394 4.365 -3.881 0.00 0.00 +0.157 HD ATOM 51 C LIG 1 10.833 3.192 -4.040 0.00 0.00 +0.219 C ATOM 52 O LIG 1 10.845 3.455 -5.243 0.00 0.00 -0.275 OA ATOM 53 C LIG 1 11.869 2.279 -3.427 0.00 0.00 +0.096 C ATOM 54 C LIG 1 11.334 1.246 -2.447 0.00 0.00 +0.010 C ATOM 55 C LIG 1 10.829 1.903 -1.165 0.00 0.00 +0.018 C ATOM 56 C LIG 1 9.098 3.459 -0.165 0.00 0.00 +0.036 C ATOM 57 C LIG 1 8.907 2.630 1.104 0.00 0.00 +0.106 C ENDBRANCH 40 44 BRANCH 41 58 ATOM 58 C LIG 1 8.731 1.114 3.604 0.00 0.00 +0.101 C ATOM 59 N LIG 1 9.417 1.770 4.274 0.00 0.00 -0.191 NA ENDBRANCH 41 58 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 15