REMARK Name = BDB004164 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.760 0.544 2.168 0.00 0.00 +0.019 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.491 -0.664 1.585 0.00 0.00 +0.104 C BRANCH 2 4 ATOM 3 C LIG 1 -4.870 -0.021 1.629 0.00 0.00 +0.215 C ATOM 4 N LIG 1 -3.832 -0.787 2.119 0.00 0.00 -0.315 N ATOM 5 H LIG 1 -4.072 -1.656 2.582 0.00 0.00 +0.149 HD ATOM 6 O LIG 1 -4.717 0.885 0.814 0.00 0.00 -0.276 OA BRANCH 3 7 ATOM 7 C LIG 1 -6.213 -0.345 2.246 0.00 0.00 +0.130 C BRANCH 7 15 ATOM 8 C LIG 1 -11.340 2.010 -3.162 0.00 0.00 +0.052 C ATOM 9 C LIG 1 -10.612 1.178 -2.156 0.00 0.00 -0.008 A ATOM 10 C LIG 1 -10.618 1.297 -0.772 0.00 0.00 -0.029 A ATOM 11 C LIG 1 -11.377 2.362 -0.037 0.00 0.00 +0.045 C ATOM 12 C LIG 1 -9.803 0.265 -0.144 0.00 0.00 +0.035 A ATOM 13 C LIG 1 -9.713 -0.016 1.300 0.00 0.00 +0.076 C ATOM 14 N LIG 1 -8.607 -0.248 1.921 0.00 0.00 -0.271 NA ATOM 15 C LIG 1 -7.327 -0.224 1.202 0.00 0.00 +0.183 C ATOM 16 C LIG 1 -7.277 -1.355 0.221 0.00 0.00 +0.163 A ATOM 17 N LIG 1 -8.107 -1.390 -0.886 0.00 0.00 -0.275 N ATOM 18 C LIG 1 -7.641 -2.476 -1.617 0.00 0.00 +0.135 A ATOM 19 C LIG 1 -8.201 -2.988 -2.890 0.00 0.00 +0.088 C ATOM 20 N LIG 1 -6.661 -3.063 -0.957 0.00 0.00 -0.134 NA ATOM 21 N LIG 1 -6.437 -2.368 0.194 0.00 0.00 -0.132 NA ATOM 22 C LIG 1 -9.128 -0.461 -1.114 0.00 0.00 +0.097 A ATOM 23 S LIG 1 -9.598 -0.085 -2.688 0.00 0.00 -0.075 S BRANCH 13 24 ATOM 24 C LIG 1 -10.981 -0.086 2.090 0.00 0.00 +0.001 A ATOM 25 C LIG 1 -10.974 0.338 3.426 0.00 0.00 +0.011 A ATOM 26 C LIG 1 -12.141 0.267 4.192 0.00 0.00 +0.020 A ATOM 27 C LIG 1 -13.310 -0.239 3.627 0.00 0.00 +0.041 A ATOM 28 CL LIG 1 -14.747 -0.325 4.569 0.00 0.00 -0.084 Cl ATOM 29 C LIG 1 -13.323 -0.680 2.304 0.00 0.00 +0.020 A ATOM 30 C LIG 1 -12.157 -0.611 1.535 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 -0.290 0.625 1.745 0.00 0.00 +0.002 C BRANCH 31 32 ATOM 32 C LIG 1 -0.107 0.821 0.237 0.00 0.00 +0.000 C BRANCH 32 33 ATOM 33 C LIG 1 1.334 1.165 -0.154 0.00 0.00 +0.005 C BRANCH 33 34 ATOM 34 C LIG 1 2.324 0.031 0.130 0.00 0.00 +0.036 C BRANCH 34 35 ATOM 35 C LIG 1 3.724 0.379 -0.329 0.00 0.00 -0.029 A ATOM 36 C LIG 1 4.621 1.121 0.461 0.00 0.00 +0.045 A ATOM 37 CL LIG 1 4.197 1.684 2.040 0.00 0.00 -0.083 Cl ATOM 38 C LIG 1 5.899 1.429 -0.010 0.00 0.00 +0.033 A ATOM 39 C LIG 1 6.299 0.986 -1.272 0.00 0.00 +0.038 A ATOM 40 C LIG 1 5.412 0.274 -2.084 0.00 0.00 +0.013 A ATOM 41 C LIG 1 4.134 -0.030 -1.611 0.00 0.00 +0.006 A BRANCH 39 42 ATOM 42 C LIG 1 7.653 1.342 -1.756 0.00 0.00 +0.247 C ATOM 43 N LIG 1 8.418 0.366 -2.396 0.00 0.00 -0.287 N ATOM 44 C LIG 1 8.405 -1.033 -1.964 0.00 0.00 +0.204 C ATOM 45 C LIG 1 9.628 -1.442 -1.112 0.00 0.00 +0.234 C ATOM 46 O LIG 1 9.588 -2.478 -0.443 0.00 0.00 -0.274 OA ATOM 47 N LIG 1 10.796 -0.686 -1.240 0.00 0.00 -0.287 N ATOM 48 C LIG 1 10.757 0.661 -1.833 0.00 0.00 +0.127 C ATOM 49 C LIG 1 9.706 0.779 -2.933 0.00 0.00 +0.127 C ATOM 50 O LIG 1 8.041 2.496 -1.592 0.00 0.00 -0.270 OA BRANCH 47 51 ATOM 51 C LIG 1 11.994 -1.101 -0.474 0.00 0.00 +0.162 C ATOM 52 C LIG 1 13.258 -1.095 -1.360 0.00 0.00 +0.240 C ATOM 53 O LIG 1 13.214 -1.162 -2.590 0.00 0.00 -0.273 OA ATOM 54 N LIG 1 14.473 -1.162 -0.736 0.00 0.00 -0.255 N ATOM 55 H LIG 1 15.117 -1.422 -1.480 0.00 0.00 +0.158 HD ATOM 56 C LIG 1 15.004 0.008 -0.271 0.00 0.00 +0.219 C ATOM 57 O LIG 1 15.994 0.492 -0.815 0.00 0.00 -0.275 OA ATOM 58 C LIG 1 14.400 0.615 0.970 0.00 0.00 +0.096 C ATOM 59 C LIG 1 12.910 0.900 0.872 0.00 0.00 +0.011 C ATOM 60 C LIG 1 12.080 -0.379 0.875 0.00 0.00 +0.032 C ENDBRANCH 47 51 ENDBRANCH 39 42 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 12