REMARK Name = BDB052235 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.215 -0.958 -0.424 0.00 0.00 +0.193 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.673 -0.488 -0.417 0.00 0.00 -0.016 A ATOM 3 C LIG 1 -3.648 -1.014 0.486 0.00 0.00 -0.013 A ATOM 4 C LIG 1 -4.992 -0.540 0.415 0.00 0.00 -0.010 A ATOM 5 C LIG 1 -5.951 -1.083 1.304 0.00 0.00 +0.009 A ATOM 6 C LIG 1 -5.623 -2.052 2.250 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -4.319 -2.503 2.336 0.00 0.00 +0.001 A ATOM 8 C LIG 1 -5.340 0.464 -0.532 0.00 0.00 -0.010 A ATOM 9 C LIG 1 -4.355 0.988 -1.378 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -3.350 -1.991 1.471 0.00 0.00 +0.009 A ATOM 11 C LIG 1 -3.047 0.527 -1.320 0.00 0.00 +0.006 A BRANCH 8 12 ATOM 12 C LIG 1 -6.706 1.000 -0.661 0.00 0.00 -0.017 A ATOM 13 C LIG 1 -7.109 2.120 0.084 0.00 0.00 +0.008 A ATOM 14 C LIG 1 -8.403 2.630 -0.041 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -9.309 2.029 -0.913 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -8.922 0.919 -1.662 0.00 0.00 +0.001 A ATOM 17 C LIG 1 -7.628 0.408 -1.537 0.00 0.00 +0.008 A ENDBRANCH 8 12 ENDBRANCH 1 2 BRANCH 1 18 ATOM 18 C LIG 1 -0.671 -1.156 -1.841 0.00 0.00 +0.323 C ATOM 19 O LIG 1 0.088 -0.433 -2.470 0.00 0.00 -0.249 OA BRANCH 18 20 ATOM 20 O LIG 1 -1.149 -2.280 -2.427 0.00 0.00 -0.480 OA ATOM 21 H LIG 1 -0.738 -2.281 -3.317 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 1 18 BRANCH 1 22 ATOM 22 S LIG 1 -0.179 0.225 0.532 0.00 0.00 -0.066 S BRANCH 22 25 ATOM 23 C LIG 1 3.678 -0.409 0.575 0.00 0.00 +0.129 A ATOM 24 N LIG 1 2.474 0.177 0.649 0.00 0.00 -0.207 NA ATOM 25 C LIG 1 1.393 -0.588 0.434 0.00 0.00 +0.192 A ATOM 26 N LIG 1 1.424 -1.901 0.192 0.00 0.00 -0.210 NA ATOM 27 C LIG 1 2.648 -2.440 0.150 0.00 0.00 +0.135 A ATOM 28 CL LIG 1 2.660 -4.126 -0.168 0.00 0.00 -0.062 Cl ATOM 29 C LIG 1 3.818 -1.755 0.334 0.00 0.00 +0.084 A BRANCH 23 30 ATOM 30 N LIG 1 4.789 0.411 0.819 0.00 0.00 -0.299 N ATOM 31 H LIG 1 4.439 1.360 0.948 0.00 0.00 +0.154 HD BRANCH 30 36 ATOM 32 C LIG 1 9.636 1.636 0.715 0.00 0.00 +0.044 C ATOM 33 C LIG 1 8.394 1.071 0.078 0.00 0.00 -0.046 A ATOM 34 C LIG 1 7.176 0.952 0.790 0.00 0.00 -0.026 A ATOM 35 C LIG 1 7.082 1.418 2.223 0.00 0.00 +0.046 C ATOM 36 C LIG 1 6.032 0.431 0.138 0.00 0.00 +0.036 A ATOM 37 C LIG 1 6.128 0.040 -1.206 0.00 0.00 +0.023 A ATOM 38 C LIG 1 7.336 0.128 -1.893 0.00 0.00 +0.002 A ATOM 39 C LIG 1 8.461 0.637 -1.254 0.00 0.00 +0.004 A ENDBRANCH 30 36 ENDBRANCH 23 30 ENDBRANCH 22 25 ENDBRANCH 1 22 TORSDOF 8