REMARK Name = BDB004167 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.328 0.145 0.274 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.767 0.659 0.363 0.00 0.00 +0.000 C BRANCH 2 3 ATOM 3 C LIG 1 -2.722 -0.322 1.051 0.00 0.00 +0.002 C BRANCH 3 4 ATOM 4 C LIG 1 -2.849 -1.707 0.408 0.00 0.00 +0.019 C BRANCH 4 5 ATOM 5 C LIG 1 -3.198 -1.720 -1.079 0.00 0.00 +0.104 C BRANCH 5 7 ATOM 6 C LIG 1 -5.219 -1.464 -2.463 0.00 0.00 +0.215 C ATOM 7 N LIG 1 -4.477 -1.105 -1.362 0.00 0.00 -0.315 N ATOM 8 H LIG 1 -4.681 -0.200 -0.935 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 -4.926 -2.407 -3.194 0.00 0.00 -0.276 OA BRANCH 6 10 ATOM 10 C LIG 1 -6.444 -0.612 -2.721 0.00 0.00 +0.130 C BRANCH 10 18 ATOM 11 C LIG 1 -11.625 -3.386 2.429 0.00 0.00 +0.052 C ATOM 12 C LIG 1 -10.829 -2.451 1.576 0.00 0.00 -0.008 A ATOM 13 C LIG 1 -10.909 -2.250 0.204 0.00 0.00 -0.029 A ATOM 14 C LIG 1 -11.844 -3.011 -0.690 0.00 0.00 +0.045 C ATOM 15 C LIG 1 -9.978 -1.222 -0.241 0.00 0.00 +0.035 A ATOM 16 C LIG 1 -9.906 -0.633 -1.589 0.00 0.00 +0.076 C ATOM 17 N LIG 1 -8.800 -0.424 -2.217 0.00 0.00 -0.271 NA ATOM 18 C LIG 1 -7.509 -0.798 -1.634 0.00 0.00 +0.183 C ATOM 19 C LIG 1 -7.238 0.049 -0.428 0.00 0.00 +0.163 A ATOM 20 N LIG 1 -8.015 -0.040 0.716 0.00 0.00 -0.275 N ATOM 21 C LIG 1 -7.345 0.759 1.635 0.00 0.00 +0.135 A ATOM 22 C LIG 1 -7.780 1.065 3.019 0.00 0.00 +0.088 C ATOM 23 N LIG 1 -6.283 1.293 1.064 0.00 0.00 -0.134 NA ATOM 24 N LIG 1 -6.222 0.860 -0.226 0.00 0.00 -0.132 NA ATOM 25 C LIG 1 -9.162 -0.836 0.810 0.00 0.00 +0.097 A ATOM 26 S LIG 1 -9.618 -1.490 2.296 0.00 0.00 -0.075 S BRANCH 16 27 ATOM 27 C LIG 1 -11.177 -0.210 -2.253 0.00 0.00 +0.001 A ATOM 28 C LIG 1 -12.249 0.311 -1.514 0.00 0.00 +0.011 A ATOM 29 C LIG 1 -13.420 0.711 -2.167 0.00 0.00 +0.020 A ATOM 30 C LIG 1 -13.514 0.602 -3.554 0.00 0.00 +0.041 A ATOM 31 CL LIG 1 -14.957 1.094 -4.351 0.00 0.00 -0.084 Cl ATOM 32 C LIG 1 -12.447 0.103 -4.298 0.00 0.00 +0.020 A ATOM 33 C LIG 1 -11.276 -0.297 -3.649 0.00 0.00 +0.011 A ENDBRANCH 16 27 ENDBRANCH 10 18 ENDBRANCH 6 10 ENDBRANCH 5 7 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 34 ATOM 34 C LIG 1 0.632 1.150 -0.369 0.00 0.00 +0.002 C BRANCH 34 35 ATOM 35 C LIG 1 0.824 2.470 0.389 0.00 0.00 +0.019 C BRANCH 35 36 ATOM 36 C LIG 1 1.327 2.317 1.825 0.00 0.00 +0.104 C BRANCH 36 37 ATOM 37 N LIG 1 2.605 1.635 1.885 0.00 0.00 -0.311 N ATOM 38 H LIG 1 2.600 0.636 2.037 0.00 0.00 +0.149 HD ATOM 39 C LIG 1 3.795 2.315 1.732 0.00 0.00 +0.246 C ATOM 40 O LIG 1 3.874 3.532 1.623 0.00 0.00 -0.270 OA BRANCH 39 41 ATOM 41 C LIG 1 5.031 1.498 1.714 0.00 0.00 +0.055 A ATOM 42 C LIG 1 6.225 2.090 2.097 0.00 0.00 +0.126 A ATOM 43 N LIG 1 7.422 1.449 2.112 0.00 0.00 -0.240 NA ATOM 44 C LIG 1 7.453 0.160 1.712 0.00 0.00 +0.121 A ATOM 45 C LIG 1 6.297 -0.503 1.297 0.00 0.00 +0.044 A ATOM 46 C LIG 1 5.074 0.170 1.295 0.00 0.00 +0.018 A BRANCH 44 47 ATOM 47 N LIG 1 8.683 -0.547 1.694 0.00 0.00 -0.313 N ATOM 48 C LIG 1 9.305 -0.921 0.442 0.00 0.00 +0.124 C ATOM 49 C LIG 1 10.381 0.144 0.716 0.00 0.00 +0.087 C ATOM 50 C LIG 1 11.851 -0.221 0.389 0.00 0.00 +0.232 C ATOM 51 O LIG 1 12.461 -1.227 0.733 0.00 0.00 -0.274 OA ATOM 52 N LIG 1 12.381 0.796 -0.361 0.00 0.00 -0.230 N ATOM 53 C LIG 1 11.521 1.857 -0.522 0.00 0.00 +0.224 C ATOM 54 O LIG 1 11.783 2.918 -1.068 0.00 0.00 -0.275 OA ATOM 55 C LIG 1 10.177 1.512 0.072 0.00 0.00 +0.115 C ATOM 56 C LIG 1 9.923 0.021 2.178 0.00 0.00 +0.124 C BRANCH 52 57 ATOM 57 C LIG 1 13.788 0.895 -0.732 0.00 0.00 +0.170 C ATOM 58 C LIG 1 14.619 1.212 0.516 0.00 0.00 +0.240 C ATOM 59 O LIG 1 14.146 1.676 1.553 0.00 0.00 -0.273 OA ATOM 60 N LIG 1 15.972 0.984 0.402 0.00 0.00 -0.255 N ATOM 61 H LIG 1 16.524 1.193 1.223 0.00 0.00 +0.158 HD ATOM 62 C LIG 1 16.624 0.303 -0.597 0.00 0.00 +0.219 C ATOM 63 O LIG 1 17.824 0.055 -0.512 0.00 0.00 -0.275 OA ATOM 64 C LIG 1 15.805 -0.067 -1.813 0.00 0.00 +0.098 C ATOM 65 C LIG 1 14.353 -0.334 -1.440 0.00 0.00 +0.041 C ENDBRANCH 52 57 ENDBRANCH 44 47 ENDBRANCH 39 41 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 1 34 TORSDOF 15