REMARK Name = BDB064384 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.828 1.105 2.361 0.00 0.00 +0.104 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -3.139 0.828 1.489 0.00 0.00 +0.215 C ATOM 3 N LIG 1 -2.236 1.450 2.322 0.00 0.00 -0.315 N ATOM 4 H LIG 1 -2.585 2.079 3.034 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -2.825 -0.014 0.653 0.00 0.00 -0.276 OA BRANCH 2 6 ATOM 6 C LIG 1 -4.550 1.361 1.637 0.00 0.00 +0.130 C BRANCH 6 14 ATOM 7 C LIG 1 -8.978 -3.630 -2.471 0.00 0.00 +0.052 C ATOM 8 C LIG 1 -8.449 -2.748 -1.387 0.00 0.00 -0.008 A ATOM 9 C LIG 1 -8.445 -1.361 -1.325 0.00 0.00 -0.029 A ATOM 10 C LIG 1 -8.971 -0.485 -2.424 0.00 0.00 +0.045 C ATOM 11 C LIG 1 -7.878 -0.883 -0.069 0.00 0.00 +0.035 A ATOM 12 C LIG 1 -7.870 0.511 0.411 0.00 0.00 +0.076 C ATOM 13 N LIG 1 -6.852 1.077 0.965 0.00 0.00 -0.271 NA ATOM 14 C LIG 1 -5.587 0.351 1.135 0.00 0.00 +0.183 C ATOM 15 C LIG 1 -5.776 -0.772 2.108 0.00 0.00 +0.163 A ATOM 16 N LIG 1 -6.578 -1.861 1.809 0.00 0.00 -0.275 N ATOM 17 C LIG 1 -6.355 -2.738 2.865 0.00 0.00 +0.135 A ATOM 18 C LIG 1 -6.991 -4.062 3.063 0.00 0.00 +0.088 C ATOM 19 N LIG 1 -5.543 -2.175 3.740 0.00 0.00 -0.134 NA ATOM 20 N LIG 1 -5.185 -0.945 3.271 0.00 0.00 -0.132 NA ATOM 21 C LIG 1 -7.365 -1.949 0.654 0.00 0.00 +0.097 A ATOM 22 S LIG 1 -7.717 -3.454 -0.019 0.00 0.00 -0.075 S BRANCH 12 23 ATOM 23 C LIG 1 -9.128 1.310 0.296 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -9.037 2.687 0.048 0.00 0.00 +0.011 A ATOM 25 C LIG 1 -10.195 3.462 -0.044 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -11.443 2.864 0.126 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 -12.869 3.818 0.012 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 -11.543 1.498 0.392 0.00 0.00 +0.020 A ATOM 29 C LIG 1 -10.386 0.719 0.482 0.00 0.00 +0.011 A ENDBRANCH 12 23 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 30 ATOM 30 C LIG 1 0.025 2.084 1.555 0.00 0.00 +0.020 C BRANCH 30 31 ATOM 31 C LIG 1 -0.117 1.962 0.032 0.00 0.00 +0.017 C BRANCH 31 32 ATOM 32 C LIG 1 0.351 0.618 -0.548 0.00 0.00 +0.084 C BRANCH 32 33 ATOM 33 N LIG 1 1.750 0.311 -0.217 0.00 0.00 -0.302 NA ATOM 34 C LIG 1 2.723 1.092 -0.991 0.00 0.00 +0.085 C ATOM 35 C LIG 1 3.406 0.307 -2.113 0.00 0.00 +0.023 C ATOM 36 C LIG 1 4.090 -0.979 -1.608 0.00 0.00 +0.021 C ATOM 37 C LIG 1 3.481 -1.465 -0.284 0.00 0.00 +0.023 C ATOM 38 C LIG 1 1.991 -1.138 -0.238 0.00 0.00 +0.085 C BRANCH 36 39 ATOM 39 C LIG 1 5.608 -0.903 -1.505 0.00 0.00 -0.044 A ATOM 40 C LIG 1 6.266 0.231 -0.993 0.00 0.00 +0.009 A ATOM 41 C LIG 1 7.650 0.232 -0.933 0.00 0.00 -0.018 A ATOM 42 C LIG 1 8.582 1.291 -0.450 0.00 0.00 +0.144 C ATOM 43 N LIG 1 9.892 0.724 -0.742 0.00 0.00 -0.282 N ATOM 44 C LIG 1 9.800 -0.588 -1.175 0.00 0.00 +0.248 C ATOM 45 O LIG 1 10.696 -1.385 -1.366 0.00 0.00 -0.270 OA ATOM 46 C LIG 1 8.374 -0.880 -1.351 0.00 0.00 +0.042 A ATOM 47 C LIG 1 7.770 -2.021 -1.837 0.00 0.00 +0.013 A ATOM 48 C LIG 1 6.375 -2.026 -1.912 0.00 0.00 +0.004 A BRANCH 43 49 ATOM 49 C LIG 1 11.113 1.395 -0.306 0.00 0.00 +0.163 C ATOM 50 C LIG 1 11.565 0.865 1.057 0.00 0.00 +0.240 C ATOM 51 O LIG 1 10.830 0.883 2.046 0.00 0.00 -0.273 OA ATOM 52 N LIG 1 12.832 0.351 1.145 0.00 0.00 -0.255 N ATOM 53 H LIG 1 13.110 0.022 2.059 0.00 0.00 +0.158 HD ATOM 54 C LIG 1 13.688 0.028 0.126 0.00 0.00 +0.219 C ATOM 55 O LIG 1 14.760 -0.524 0.363 0.00 0.00 -0.275 OA ATOM 56 C LIG 1 13.234 0.329 -1.280 0.00 0.00 +0.098 C ATOM 57 C LIG 1 12.233 1.470 -1.344 0.00 0.00 +0.041 C ENDBRANCH 43 49 ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 1 30 TORSDOF 10