REMARK Name = BDB037960 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.700 0.922 -0.632 0.00 0.00 -0.026 C ATOM 2 C LIG 1 -0.791 2.117 -0.534 0.00 0.00 -0.089 C ENDROOT BRANCH 1 8 ATOM 3 C LIG 1 -1.157 -2.620 -0.328 0.00 0.00 +0.146 A ATOM 4 C LIG 1 0.092 -3.097 -0.730 0.00 0.00 +0.099 A ATOM 5 CL LIG 1 0.501 -4.768 -0.737 0.00 0.00 -0.078 Cl ATOM 6 C LIG 1 1.019 -2.154 -1.123 0.00 0.00 +0.137 A ATOM 7 N LIG 1 0.773 -0.831 -1.129 0.00 0.00 -0.227 NA ATOM 8 C LIG 1 -0.450 -0.477 -0.716 0.00 0.00 +0.207 A ATOM 9 N LIG 1 -1.435 -1.299 -0.327 0.00 0.00 -0.204 NA BRANCH 3 10 ATOM 10 N LIG 1 -2.156 -3.555 0.052 0.00 0.00 -0.298 N ATOM 11 H LIG 1 -1.744 -4.296 0.612 0.00 0.00 +0.154 HD BRANCH 10 20 ATOM 12 C LIG 1 -7.687 -0.884 -0.398 0.00 0.00 +0.186 A ATOM 13 C LIG 1 -8.425 -1.849 0.505 0.00 0.00 +0.293 A ATOM 14 O LIG 1 -9.629 -1.684 0.709 0.00 0.00 -0.264 OA ATOM 15 N LIG 1 -7.701 -2.899 1.073 0.00 0.00 -0.308 N ATOM 16 C LIG 1 -8.409 -3.831 1.935 0.00 0.00 +0.152 C ATOM 17 C LIG 1 -6.308 -3.075 0.833 0.00 0.00 +0.052 A ATOM 18 C LIG 1 -5.640 -2.165 0.007 0.00 0.00 +0.004 A ATOM 19 C LIG 1 -4.265 -2.312 -0.246 0.00 0.00 +0.033 A ATOM 20 C LIG 1 -3.523 -3.350 0.325 0.00 0.00 +0.033 A ATOM 21 C LIG 1 -4.207 -4.272 1.125 0.00 0.00 +0.025 A ATOM 22 C LIG 1 -5.577 -4.133 1.386 0.00 0.00 +0.028 A ATOM 23 C LIG 1 -6.372 -1.062 -0.607 0.00 0.00 +0.061 A BRANCH 12 24 ATOM 24 O LIG 1 -8.459 0.128 -0.945 0.00 0.00 -0.479 OA BRANCH 24 25 ATOM 25 C LIG 1 -7.839 1.042 -1.833 0.00 0.00 +0.303 C BRANCH 25 27 ATOM 26 C LIG 1 -8.234 3.080 -3.342 0.00 0.00 +0.089 C ATOM 27 C LIG 1 -8.818 2.077 -2.380 0.00 0.00 +0.167 C ATOM 28 O LIG 1 -10.009 2.124 -2.075 0.00 0.00 -0.294 OA ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 12 24 ENDBRANCH 10 20 ENDBRANCH 3 10 ENDBRANCH 1 8 BRANCH 2 29 ATOM 29 C LIG 1 -0.726 3.589 -0.386 0.00 0.00 +0.078 C ATOM 30 C LIG 1 0.555 4.121 -1.071 0.00 0.00 +0.101 C ATOM 31 N LIG 1 1.745 3.661 -0.351 0.00 0.00 -0.297 NA ATOM 32 C LIG 1 1.773 4.041 1.065 0.00 0.00 +0.085 C ATOM 33 C LIG 1 0.487 4.710 1.562 0.00 0.00 +0.017 C ATOM 34 C LIG 1 -0.773 3.977 1.104 0.00 0.00 +0.019 C BRANCH 31 35 ATOM 35 C LIG 1 2.994 3.905 -1.065 0.00 0.00 +0.119 C BRANCH 35 36 ATOM 36 C LIG 1 4.099 2.970 -0.610 0.00 0.00 -0.033 A ATOM 37 C LIG 1 3.949 1.577 -0.770 0.00 0.00 +0.018 A ATOM 38 C LIG 1 4.980 0.766 -0.339 0.00 0.00 +0.050 A ATOM 39 C LIG 1 5.133 -0.689 -0.377 0.00 0.00 +0.255 C ATOM 40 N LIG 1 6.340 -0.973 0.207 0.00 0.00 -0.222 N ATOM 41 C LIG 1 7.000 0.168 0.567 0.00 0.00 +0.254 C ATOM 42 O LIG 1 8.100 0.283 1.074 0.00 0.00 -0.270 OA ATOM 43 O LIG 1 4.342 -1.461 -0.884 0.00 0.00 -0.270 OA ATOM 44 C LIG 1 6.126 1.288 0.231 0.00 0.00 +0.049 A ATOM 45 C LIG 1 6.311 2.645 0.402 0.00 0.00 +0.014 A ATOM 46 C LIG 1 5.281 3.490 -0.026 0.00 0.00 +0.006 A BRANCH 40 47 ATOM 47 C LIG 1 6.868 -2.324 0.328 0.00 0.00 +0.171 C ATOM 48 C LIG 1 7.231 -2.606 1.785 0.00 0.00 +0.240 C ATOM 49 O LIG 1 6.420 -2.500 2.703 0.00 0.00 -0.273 OA ATOM 50 N LIG 1 8.537 -2.937 2.044 0.00 0.00 -0.255 N ATOM 51 H LIG 1 8.758 -3.098 3.018 0.00 0.00 +0.158 HD ATOM 52 C LIG 1 9.627 -2.714 1.243 0.00 0.00 +0.219 C ATOM 53 O LIG 1 10.767 -2.834 1.688 0.00 0.00 -0.275 OA ATOM 54 C LIG 1 9.363 -2.268 -0.174 0.00 0.00 +0.098 C ATOM 55 C LIG 1 7.981 -2.672 -0.656 0.00 0.00 +0.041 C ENDBRANCH 40 47 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 2 29 TORSDOF 10