REMARK Name = BDB038033 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.268 -0.823 0.893 0.00 0.00 -0.300 N ATOM 2 C LIG 1 1.924 -1.053 -0.385 0.00 0.00 +0.108 C ATOM 3 C LIG 1 1.000 -0.618 -1.532 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -0.501 -0.854 -1.258 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -0.666 -1.931 -0.175 0.00 0.00 +0.024 C ATOM 6 C LIG 1 0.008 -1.530 1.141 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.177 -0.217 2.918 0.00 0.00 +0.147 A ATOM 8 C LIG 1 3.656 -0.278 4.203 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 4.608 -0.070 5.620 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 2.313 -0.539 4.296 0.00 0.00 +0.137 A ATOM 11 N LIG 1 1.517 -0.732 3.228 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 2.078 -0.659 2.010 0.00 0.00 +0.220 A ATOM 13 N LIG 1 3.385 -0.399 1.840 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 5.559 0.073 2.752 0.00 0.00 -0.298 N ATOM 15 H LIG 1 6.098 -0.407 3.465 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 10.659 0.240 -0.635 0.00 0.00 +0.186 A ATOM 17 C LIG 1 10.042 0.815 -1.892 0.00 0.00 +0.293 A ATOM 18 O LIG 1 10.754 1.016 -2.877 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 8.676 1.099 -1.878 0.00 0.00 -0.308 N ATOM 20 C LIG 1 8.082 1.664 -3.079 0.00 0.00 +0.152 C ATOM 21 C LIG 1 7.862 0.855 -0.736 0.00 0.00 +0.052 A ATOM 22 C LIG 1 8.449 0.325 0.417 0.00 0.00 +0.004 A ATOM 23 C LIG 1 7.668 0.073 1.560 0.00 0.00 +0.033 A ATOM 24 C LIG 1 6.288 0.317 1.572 0.00 0.00 +0.033 A ATOM 25 C LIG 1 5.720 0.873 0.424 0.00 0.00 +0.025 A ATOM 26 C LIG 1 6.491 1.133 -0.717 0.00 0.00 +0.028 A ATOM 27 C LIG 1 9.879 0.029 0.439 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 12.016 -0.027 -0.707 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 12.663 -0.553 0.439 0.00 0.00 +0.324 C BRANCH 29 33 ATOM 30 C LIG 1 16.195 -1.666 1.280 0.00 0.00 +0.128 C ATOM 31 N LIG 1 14.810 -1.269 1.341 0.00 0.00 -0.316 N ATOM 32 H LIG 1 14.268 -1.554 2.145 0.00 0.00 +0.148 HD ATOM 33 C LIG 1 14.151 -0.836 0.200 0.00 0.00 +0.250 C ATOM 34 O LIG 1 14.716 -0.703 -0.880 0.00 0.00 -0.272 OA ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 35 ATOM 35 C LIG 1 -1.198 0.478 -0.888 0.00 0.00 +0.088 C BRANCH 35 36 ATOM 36 N LIG 1 -2.628 0.274 -0.624 0.00 0.00 -0.301 NA ATOM 37 C LIG 1 -3.292 1.566 -0.281 0.00 0.00 +0.095 C ATOM 38 C LIG 1 -4.374 1.180 -1.244 0.00 0.00 +0.027 C ATOM 39 C LIG 1 -5.092 2.206 -2.047 0.00 0.00 +0.116 C ATOM 40 N LIG 1 -6.301 1.460 -1.772 0.00 0.00 -0.328 N ATOM 41 C LIG 1 -5.682 0.663 -0.738 0.00 0.00 +0.116 C ATOM 42 C LIG 1 -3.416 0.223 -1.895 0.00 0.00 +0.095 C BRANCH 40 43 ATOM 43 C LIG 1 -7.630 1.911 -1.880 0.00 0.00 +0.043 A ATOM 44 C LIG 1 -8.742 1.314 -1.289 0.00 0.00 +0.070 A ATOM 45 C LIG 1 -8.929 0.114 -0.449 0.00 0.00 +0.256 C ATOM 46 N LIG 1 -10.261 0.037 -0.130 0.00 0.00 -0.222 N ATOM 47 C LIG 1 -10.977 1.023 -0.736 0.00 0.00 +0.255 C ATOM 48 O LIG 1 -12.178 1.217 -0.726 0.00 0.00 -0.270 OA ATOM 49 O LIG 1 -8.072 -0.672 -0.091 0.00 0.00 -0.269 OA ATOM 50 C LIG 1 -10.018 1.849 -1.461 0.00 0.00 +0.051 A ATOM 51 C LIG 1 -10.280 2.976 -2.218 0.00 0.00 +0.014 A ATOM 52 C LIG 1 -9.196 3.582 -2.836 0.00 0.00 +0.003 A ATOM 53 C LIG 1 -7.900 3.053 -2.672 0.00 0.00 +0.024 A BRANCH 46 54 ATOM 54 C LIG 1 -10.838 -1.095 0.580 0.00 0.00 +0.171 C ATOM 55 C LIG 1 -11.495 -2.046 -0.426 0.00 0.00 +0.240 C ATOM 56 O LIG 1 -11.199 -2.092 -1.619 0.00 0.00 -0.273 OA ATOM 57 N LIG 1 -12.426 -2.917 0.094 0.00 0.00 -0.255 N ATOM 58 H LIG 1 -12.864 -3.541 -0.571 0.00 0.00 +0.158 HD ATOM 59 C LIG 1 -12.970 -2.909 1.355 0.00 0.00 +0.219 C ATOM 60 O LIG 1 -13.891 -3.663 1.655 0.00 0.00 -0.275 OA ATOM 61 C LIG 1 -12.340 -1.966 2.354 0.00 0.00 +0.098 C ATOM 62 C LIG 1 -11.832 -0.706 1.671 0.00 0.00 +0.041 C ENDBRANCH 46 54 ENDBRANCH 40 43 ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 10