REMARK Name = BDB036052 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.325 -1.223 -1.265 0.00 0.00 +0.142 A ATOM 2 C LIG 1 -1.191 -0.134 -1.027 0.00 0.00 +0.076 A ATOM 3 C LIG 1 -0.688 1.043 -0.474 0.00 0.00 +0.028 A ATOM 4 C LIG 1 0.667 1.141 -0.141 0.00 0.00 +0.015 A ATOM 5 C LIG 1 1.522 0.053 -0.345 0.00 0.00 +0.040 A ATOM 6 C LIG 1 1.026 -1.124 -0.923 0.00 0.00 +0.060 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -2.549 -0.324 -1.361 0.00 0.00 -0.281 N ATOM 8 H LIG 1 -2.727 -1.236 -1.773 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -3.621 0.504 -1.095 0.00 0.00 +0.235 C ATOM 10 O LIG 1 -3.563 1.631 -0.606 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -4.981 -0.130 -1.487 0.00 0.00 +0.149 C ATOM 12 C LIG 1 -5.237 -1.442 -0.704 0.00 0.00 +0.061 C ATOM 13 C LIG 1 -6.641 -1.244 -0.068 0.00 0.00 +0.037 C ATOM 14 C LIG 1 -6.889 -2.015 1.204 0.00 0.00 -0.017 A ATOM 15 C LIG 1 -8.180 -2.555 1.168 0.00 0.00 +0.032 A ATOM 16 C LIG 1 -8.695 -3.249 2.247 0.00 0.00 +0.043 A ATOM 17 C LIG 1 -7.875 -3.438 3.361 0.00 0.00 +0.043 A ATOM 18 C LIG 1 -6.573 -2.916 3.397 0.00 0.00 +0.020 A ATOM 19 CL LIG 1 -8.475 -4.309 4.720 0.00 0.00 -0.083 Cl ATOM 20 N LIG 1 -8.905 -2.187 0.009 0.00 0.00 -0.343 N ATOM 21 H LIG 1 -9.491 -2.946 -0.329 0.00 0.00 +0.146 HD ATOM 22 C LIG 1 -6.074 -2.190 2.314 0.00 0.00 +0.007 A ATOM 23 C LIG 1 -7.845 -1.747 -0.920 0.00 0.00 +0.115 C ATOM 24 C LIG 1 -6.636 0.295 0.158 0.00 0.00 +0.068 C ATOM 25 N LIG 1 -6.094 0.786 -1.125 0.00 0.00 -0.301 NA ATOM 26 H LIG 1 -5.689 1.719 -0.991 0.00 0.00 +0.123 HD BRANCH 12 27 ATOM 27 C LIG 1 -4.955 -2.717 -1.479 0.00 0.00 -0.005 A ATOM 28 C LIG 1 -4.267 -3.770 -0.853 0.00 0.00 +0.145 A ATOM 29 F LIG 1 -3.879 -3.631 0.425 0.00 0.00 -0.204 F ATOM 30 C LIG 1 -3.955 -4.944 -1.539 0.00 0.00 +0.076 A ATOM 31 CL LIG 1 -3.090 -6.217 -0.766 0.00 0.00 -0.081 Cl ATOM 32 C LIG 1 -4.332 -5.092 -2.870 0.00 0.00 +0.023 A ATOM 33 C LIG 1 -5.023 -4.064 -3.510 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -5.330 -2.886 -2.822 0.00 0.00 +0.007 A ENDBRANCH 12 27 BRANCH 24 35 ATOM 35 C LIG 1 -7.991 0.943 0.515 0.00 0.00 +0.025 C BRANCH 35 36 ATOM 36 C LIG 1 -7.987 2.391 1.096 0.00 0.00 -0.036 C ATOM 37 C LIG 1 -7.173 2.465 2.399 0.00 0.00 +0.010 C ATOM 38 C LIG 1 -7.447 3.433 0.106 0.00 0.00 +0.010 C ATOM 39 C LIG 1 -9.450 2.762 1.424 0.00 0.00 +0.010 C ENDBRANCH 35 36 ENDBRANCH 24 35 ENDBRANCH 9 11 ENDBRANCH 2 7 BRANCH 5 40 ATOM 40 C LIG 1 2.967 0.110 0.014 0.00 0.00 +0.244 C ATOM 41 N LIG 1 3.321 1.022 0.991 0.00 0.00 -0.311 N ATOM 42 H LIG 1 2.589 1.317 1.623 0.00 0.00 +0.149 HD ATOM 43 O LIG 1 3.765 -0.659 -0.513 0.00 0.00 -0.270 OA BRANCH 41 44 ATOM 44 C LIG 1 4.683 1.056 1.491 0.00 0.00 +0.105 C BRANCH 44 45 ATOM 45 C LIG 1 4.986 2.338 2.261 0.00 0.00 +0.031 C BRANCH 45 46 ATOM 46 C LIG 1 4.941 3.603 1.403 0.00 0.00 +0.090 C BRANCH 46 47 ATOM 47 C LIG 1 5.999 3.619 0.384 0.00 0.00 -0.097 C ATOM 48 C LIG 1 6.858 3.595 -0.456 0.00 0.00 -0.066 C BRANCH 48 49 ATOM 49 C LIG 1 7.897 3.520 -1.433 0.00 0.00 +0.030 A ATOM 50 C LIG 1 8.888 2.559 -1.339 0.00 0.00 -0.003 A ATOM 51 C LIG 1 9.077 1.481 -0.327 0.00 0.00 +0.146 C ATOM 52 N LIG 1 10.325 0.861 -0.752 0.00 0.00 -0.282 N ATOM 53 C LIG 1 10.813 1.416 -1.928 0.00 0.00 +0.248 C ATOM 54 O LIG 1 11.805 1.100 -2.557 0.00 0.00 -0.270 OA ATOM 55 C LIG 1 9.903 2.506 -2.291 0.00 0.00 +0.043 A ATOM 56 C LIG 1 9.970 3.377 -3.363 0.00 0.00 +0.013 A ATOM 57 C LIG 1 8.969 4.345 -3.469 0.00 0.00 +0.002 A ATOM 58 C LIG 1 7.941 4.419 -2.508 0.00 0.00 +0.017 A BRANCH 52 59 ATOM 59 C LIG 1 10.890 -0.350 -0.157 0.00 0.00 +0.163 C ATOM 60 C LIG 1 9.849 -1.471 -0.038 0.00 0.00 +0.240 C ATOM 61 O LIG 1 9.210 -1.901 -0.997 0.00 0.00 -0.273 OA ATOM 62 N LIG 1 9.574 -1.926 1.228 0.00 0.00 -0.255 N ATOM 63 H LIG 1 8.839 -2.622 1.263 0.00 0.00 +0.158 HD ATOM 64 C LIG 1 9.726 -1.210 2.384 0.00 0.00 +0.219 C ATOM 65 O LIG 1 9.046 -1.462 3.374 0.00 0.00 -0.275 OA ATOM 66 C LIG 1 10.682 -0.041 2.351 0.00 0.00 +0.098 C ATOM 67 C LIG 1 11.622 -0.094 1.161 0.00 0.00 +0.041 C ENDBRANCH 52 59 ENDBRANCH 48 49 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 41 44 ENDBRANCH 5 40 BRANCH 1 69 ATOM 68 C LIG 1 -0.081 -3.450 -2.097 0.00 0.00 +0.277 C ATOM 69 O LIG 1 -0.922 -2.334 -1.819 0.00 0.00 -0.493 OA ENDBRANCH 1 69 TORSDOF 13