REMARK Name = BDB038160 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.655 -1.407 -1.170 0.00 0.00 +0.136 C ATOM 2 O LIG 1 1.879 -0.642 -1.123 0.00 0.00 -0.367 OA ATOM 3 C LIG 1 2.331 -0.314 0.211 0.00 0.00 +0.173 C ATOM 4 C LIG 1 1.938 -1.390 1.242 0.00 0.00 +0.143 C ATOM 5 N LIG 1 0.479 -1.527 1.288 0.00 0.00 -0.295 N ATOM 6 C LIG 1 -0.246 -1.171 0.061 0.00 0.00 +0.139 C ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -0.181 -1.284 2.478 0.00 0.00 +0.220 A ATOM 8 N LIG 1 -1.510 -1.089 2.442 0.00 0.00 -0.198 NA ATOM 9 C LIG 1 -2.188 -0.871 3.589 0.00 0.00 +0.147 A ATOM 10 C LIG 1 -1.530 -0.854 4.810 0.00 0.00 +0.099 A ATOM 11 CL LIG 1 -2.322 -0.568 6.308 0.00 0.00 -0.078 Cl ATOM 12 C LIG 1 -0.175 -1.066 4.765 0.00 0.00 +0.137 A ATOM 13 N LIG 1 0.511 -1.280 3.625 0.00 0.00 -0.221 NA BRANCH 9 14 ATOM 14 N LIG 1 -3.596 -0.690 3.559 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -3.868 0.029 4.222 0.00 0.00 +0.154 HD BRANCH 14 16 ATOM 16 C LIG 1 -4.488 -0.812 2.476 0.00 0.00 +0.033 A ATOM 17 C LIG 1 -5.713 -0.139 2.516 0.00 0.00 +0.033 A ATOM 18 C LIG 1 -6.653 -0.255 1.473 0.00 0.00 +0.004 A ATOM 19 C LIG 1 -7.915 0.468 1.587 0.00 0.00 +0.061 A ATOM 20 C LIG 1 -8.864 0.368 0.646 0.00 0.00 +0.186 A ATOM 21 C LIG 1 -8.605 -0.480 -0.576 0.00 0.00 +0.294 A ATOM 22 N LIG 1 -7.365 -1.118 -0.702 0.00 0.00 -0.303 N ATOM 23 O LIG 1 -9.498 -0.555 -1.423 0.00 0.00 -0.264 OA ATOM 24 C LIG 1 -6.393 -1.058 0.354 0.00 0.00 +0.053 A ATOM 25 C LIG 1 -5.189 -1.774 0.346 0.00 0.00 +0.028 A ATOM 26 C LIG 1 -4.260 -1.655 1.391 0.00 0.00 +0.025 A BRANCH 22 27 ATOM 27 C LIG 1 -7.100 -1.892 -1.938 0.00 0.00 +0.085 C ATOM 28 C LIG 1 -7.241 -1.053 -3.216 0.00 0.00 +0.030 C ATOM 29 C LIG 1 -7.946 -3.165 -2.006 0.00 0.00 +0.030 C ENDBRANCH 22 27 BRANCH 20 30 ATOM 30 O LIG 1 -10.097 0.998 0.670 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 -10.408 1.895 1.727 0.00 0.00 +0.324 C BRANCH 31 32 ATOM 32 C LIG 1 -9.685 3.237 1.613 0.00 0.00 +0.250 C ATOM 33 N LIG 1 -9.612 3.720 0.323 0.00 0.00 -0.316 N ATOM 34 H LIG 1 -9.804 3.058 -0.424 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 -8.865 4.912 0.014 0.00 0.00 +0.128 C ATOM 36 O LIG 1 -9.239 3.828 2.593 0.00 0.00 -0.272 OA ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 20 30 ENDBRANCH 14 16 ENDBRANCH 9 14 ENDBRANCH 5 7 BRANCH 1 38 ATOM 37 C LIG 1 -1.272 -1.871 -2.794 0.00 0.00 +0.006 C ATOM 38 C LIG 1 -0.031 -1.045 -2.493 0.00 0.00 +0.030 C ENDBRANCH 1 38 BRANCH 3 39 ATOM 39 C LIG 1 3.856 -0.138 0.173 0.00 0.00 +0.262 C BRANCH 39 40 ATOM 40 O LIG 1 4.165 1.060 -0.553 0.00 0.00 -0.489 OA BRANCH 40 41 ATOM 41 C LIG 1 5.487 1.365 -0.726 0.00 0.00 +0.121 A ATOM 42 C LIG 1 6.566 0.615 -0.251 0.00 0.00 +0.059 A ATOM 43 C LIG 1 7.834 1.090 -0.530 0.00 0.00 +0.053 A ATOM 44 C LIG 1 9.141 0.539 -0.181 0.00 0.00 +0.255 C ATOM 45 N LIG 1 10.080 1.396 -0.682 0.00 0.00 -0.222 N ATOM 46 C LIG 1 9.497 2.440 -1.351 0.00 0.00 +0.255 C ATOM 47 O LIG 1 10.026 3.348 -1.962 0.00 0.00 -0.270 OA ATOM 48 O LIG 1 9.302 -0.487 0.450 0.00 0.00 -0.270 OA ATOM 49 C LIG 1 8.052 2.253 -1.243 0.00 0.00 +0.050 A ATOM 50 C LIG 1 7.009 3.014 -1.725 0.00 0.00 +0.017 A ATOM 51 C LIG 1 5.715 2.554 -1.458 0.00 0.00 +0.046 A BRANCH 45 52 ATOM 52 C LIG 1 11.522 1.224 -0.574 0.00 0.00 +0.171 C ATOM 53 C LIG 1 11.915 1.137 0.900 0.00 0.00 +0.240 C ATOM 54 O LIG 1 11.611 2.003 1.720 0.00 0.00 -0.273 OA ATOM 55 N LIG 1 12.586 0.007 1.296 0.00 0.00 -0.255 N ATOM 56 H LIG 1 12.817 -0.035 2.279 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 12.605 -1.207 0.660 0.00 0.00 +0.219 C ATOM 58 O LIG 1 13.002 -2.214 1.242 0.00 0.00 -0.275 OA ATOM 59 C LIG 1 12.067 -1.257 -0.749 0.00 0.00 +0.098 C ATOM 60 C LIG 1 12.103 0.100 -1.428 0.00 0.00 +0.041 C ENDBRANCH 45 52 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 3 39 TORSDOF 12