REMARK Name = BDB029030 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.949 0.475 2.199 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.732 -0.391 1.487 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.711 0.343 0.854 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.683 -0.374 0.067 0.00 0.00 +0.262 A ATOM 5 N LIG 1 -4.441 -1.734 0.024 0.00 0.00 -0.306 N ATOM 6 H LIG 1 -5.137 -2.262 -0.478 0.00 0.00 +0.170 HD ATOM 7 C LIG 1 -3.404 -2.367 0.705 0.00 0.00 +0.143 A ATOM 8 O LIG 1 -5.649 0.132 -0.493 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -3.507 1.711 1.174 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -2.532 -1.731 1.442 0.00 0.00 -0.211 NA ATOM 11 C LIG 1 -2.408 1.758 2.017 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -4.224 2.897 0.743 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -4.442 3.131 -0.621 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -5.132 4.274 -1.065 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -5.609 5.186 -0.113 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -5.390 4.948 1.252 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -5.972 6.067 2.433 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -4.701 3.816 1.681 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -5.293 4.431 -2.542 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -4.761 3.662 -3.335 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -6.052 5.468 -2.994 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -6.129 5.615 -3.990 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -6.437 6.152 -2.352 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -6.289 6.319 -0.498 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -6.524 6.804 0.318 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 7 26 ATOM 26 C LIG 1 -3.340 -3.846 0.568 0.00 0.00 +0.017 A ATOM 27 C LIG 1 -3.711 -4.487 -0.621 0.00 0.00 +0.011 A ATOM 28 C LIG 1 -3.631 -5.878 -0.716 0.00 0.00 +0.001 A ATOM 29 C LIG 1 -3.177 -6.629 0.369 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -2.795 -5.992 1.549 0.00 0.00 +0.001 A ATOM 31 C LIG 1 -2.871 -4.603 1.649 0.00 0.00 +0.011 A ENDBRANCH 7 26 BRANCH 1 32 ATOM 32 C LIG 1 -0.826 0.089 3.034 0.00 0.00 +0.219 C BRANCH 32 35 ATOM 33 N LIG 1 0.509 -0.888 1.246 0.00 0.00 -0.283 N ATOM 34 H LIG 1 -0.335 -1.449 1.109 0.00 0.00 +0.155 HD ATOM 35 C LIG 1 0.479 0.050 2.264 0.00 0.00 +0.237 C ATOM 36 O LIG 1 1.412 0.778 2.600 0.00 0.00 -0.274 OA BRANCH 33 42 ATOM 37 C LIG 1 3.796 -0.755 -0.566 0.00 0.00 +0.123 A ATOM 38 N LIG 1 3.635 -1.748 -1.464 0.00 0.00 -0.239 NA ATOM 39 C LIG 1 2.470 -2.435 -1.460 0.00 0.00 +0.134 A ATOM 40 C LIG 1 1.425 -2.185 -0.588 0.00 0.00 +0.080 A ATOM 41 CL LIG 1 -0.001 -3.145 -0.691 0.00 0.00 -0.080 Cl ATOM 42 C LIG 1 1.573 -1.158 0.345 0.00 0.00 +0.057 A ATOM 43 C LIG 1 2.771 -0.437 0.335 0.00 0.00 +0.068 A BRANCH 37 46 ATOM 44 C LIG 1 5.304 0.561 -2.948 0.00 0.00 +0.029 C ATOM 45 C LIG 1 5.872 -0.194 -1.741 0.00 0.00 +0.086 C ATOM 46 N LIG 1 4.981 -0.004 -0.563 0.00 0.00 -0.310 N ATOM 47 C LIG 1 5.677 0.041 0.744 0.00 0.00 +0.122 C ATOM 48 C LIG 1 6.995 -0.765 0.714 0.00 0.00 +0.103 C ATOM 49 N LIG 1 7.972 -0.326 -0.305 0.00 0.00 -0.302 NA ATOM 50 C LIG 1 9.010 0.528 0.266 0.00 0.00 +0.105 C ATOM 51 C LIG 1 7.295 0.360 -1.430 0.00 0.00 +0.106 C ENDBRANCH 37 46 ENDBRANCH 33 42 ENDBRANCH 32 35 ENDBRANCH 1 32 TORSDOF 8