REMARK Name = BDB053186 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.311 -1.634 -3.438 0.00 0.00 -0.294 N ATOM 2 C LIG 1 -0.589 -2.548 -2.650 0.00 0.00 +0.221 C ATOM 3 O LIG 1 -0.407 -3.724 -2.983 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 -0.091 -2.094 -1.269 0.00 0.00 +0.096 C ATOM 5 C LIG 1 1.261 -2.770 -0.917 0.00 0.00 +0.033 C ATOM 6 C LIG 1 1.118 -4.126 -0.202 0.00 0.00 +0.024 C ATOM 7 C LIG 1 -0.009 -4.165 0.822 0.00 0.00 +0.081 C ATOM 8 N LIG 1 -1.277 -3.757 0.223 0.00 0.00 -0.315 NA ATOM 9 H LIG 1 -1.465 -4.362 -0.584 0.00 0.00 +0.122 HD ATOM 10 C LIG 1 -1.205 -2.370 -0.247 0.00 0.00 +0.094 C BRANCH 5 11 ATOM 11 C LIG 1 2.214 -1.831 -0.176 0.00 0.00 -0.043 A ATOM 12 C LIG 1 3.490 -1.597 -0.710 0.00 0.00 +0.007 A ATOM 13 C LIG 1 4.392 -0.731 -0.083 0.00 0.00 +0.046 A ATOM 14 C LIG 1 4.035 -0.081 1.096 0.00 0.00 +0.121 A ATOM 15 C LIG 1 2.766 -0.299 1.630 0.00 0.00 +0.046 A ATOM 16 C LIG 1 1.869 -1.175 1.012 0.00 0.00 +0.007 A BRANCH 14 17 ATOM 17 O LIG 1 4.816 0.797 1.791 0.00 0.00 -0.489 OA BRANCH 17 18 ATOM 18 C LIG 1 6.237 0.679 1.633 0.00 0.00 +0.270 C BRANCH 18 19 ATOM 19 C LIG 1 6.766 1.684 0.607 0.00 0.00 +0.270 C BRANCH 19 20 ATOM 20 O LIG 1 6.782 2.994 1.205 0.00 0.00 -0.486 OA BRANCH 20 21 ATOM 21 C LIG 1 7.407 3.896 0.380 0.00 0.00 +0.157 A ATOM 22 C LIG 1 6.655 4.684 -0.500 0.00 0.00 +0.084 A ATOM 23 CL LIG 1 4.934 4.526 -0.616 0.00 0.00 -0.080 Cl ATOM 24 C LIG 1 7.286 5.637 -1.307 0.00 0.00 +0.027 A ATOM 25 C LIG 1 8.674 5.827 -1.235 0.00 0.00 -0.047 A ATOM 26 C LIG 1 9.338 6.847 -2.110 0.00 0.00 +0.044 C ATOM 27 C LIG 1 9.424 5.044 -0.346 0.00 0.00 +0.027 A ATOM 28 C LIG 1 8.792 4.099 0.470 0.00 0.00 +0.084 A ATOM 29 CL LIG 1 9.765 3.220 1.600 0.00 0.00 -0.080 Cl ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 5 11 ENDBRANCH 2 4 BRANCH 1 30 ATOM 30 C LIG 1 -2.047 -2.043 -4.633 0.00 0.00 +0.077 C ATOM 31 C LIG 1 -1.485 -2.974 -5.671 0.00 0.00 +0.024 C ATOM 32 C LIG 1 -2.655 -3.404 -4.827 0.00 0.00 +0.024 C ENDBRANCH 1 30 BRANCH 1 33 ATOM 33 C LIG 1 -1.230 -0.171 -3.243 0.00 0.00 +0.143 C BRANCH 33 38 ATOM 34 C LIG 1 -2.509 1.637 -0.126 0.00 0.00 -0.044 A ATOM 35 C LIG 1 -3.858 1.248 -0.119 0.00 0.00 +0.049 A ATOM 36 C LIG 1 -4.360 0.426 -1.124 0.00 0.00 +0.121 A ATOM 37 C LIG 1 -3.516 0.012 -2.159 0.00 0.00 +0.050 A ATOM 38 C LIG 1 -2.158 0.353 -2.172 0.00 0.00 -0.026 A ATOM 39 C LIG 1 -1.672 1.194 -1.161 0.00 0.00 +0.009 A BRANCH 36 40 ATOM 40 O LIG 1 -5.627 -0.089 -1.200 0.00 0.00 -0.491 OA BRANCH 40 41 ATOM 41 C LIG 1 -6.443 -0.065 -0.023 0.00 0.00 +0.236 C BRANCH 41 42 ATOM 42 C LIG 1 -6.060 -1.143 0.993 0.00 0.00 +0.012 C ATOM 43 C LIG 1 -6.512 -2.572 0.710 0.00 0.00 +0.011 C ATOM 44 C LIG 1 -5.056 -2.234 0.630 0.00 0.00 +0.011 C BRANCH 42 45 ATOM 45 C LIG 1 -6.078 -0.667 2.436 0.00 0.00 +0.088 C BRANCH 45 46 ATOM 46 C LIG 1 -7.420 -0.281 2.936 0.00 0.00 +0.149 A ATOM 47 N LIG 1 -8.256 -1.142 3.587 0.00 0.00 -0.243 N ATOM 48 H LIG 1 -8.126 -2.114 3.841 0.00 0.00 +0.192 HD ATOM 49 N LIG 1 -9.411 -0.528 3.874 0.00 0.00 -0.047 NA ATOM 50 N LIG 1 -9.272 0.705 3.404 0.00 0.00 -0.023 NA ATOM 51 N LIG 1 -8.041 0.874 2.815 0.00 0.00 -0.114 NA ENDBRANCH 45 46 ENDBRANCH 42 45 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 36 40 BRANCH 34 52 ATOM 52 C LIG 1 -1.946 2.471 0.999 0.00 0.00 +0.037 C BRANCH 52 53 ATOM 53 C LIG 1 -1.042 1.676 1.946 0.00 0.00 +0.033 C BRANCH 53 54 ATOM 54 C LIG 1 -1.788 0.598 2.733 0.00 0.00 +0.160 C BRANCH 54 56 ATOM 55 C LIG 1 -0.557 0.383 4.761 0.00 0.00 +0.193 C ATOM 56 O LIG 1 -0.875 -0.190 3.499 0.00 0.00 -0.383 OA ENDBRANCH 54 56 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 34 52 ENDBRANCH 33 38 ENDBRANCH 1 33 TORSDOF 19