REMARK Name = BDB029196 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.590 1.933 -1.138 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -3.059 1.799 0.141 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -4.175 0.997 0.112 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.828 0.700 1.373 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -4.220 1.321 2.480 0.00 0.00 -0.299 N ATOM 6 C LIG 1 -3.056 2.088 2.349 0.00 0.00 +0.111 A ATOM 7 C LIG 1 -2.443 2.665 3.605 0.00 0.00 +0.086 C ATOM 8 C LIG 1 -4.818 1.076 3.783 0.00 0.00 +0.153 C ATOM 9 O LIG 1 -5.798 -0.051 1.453 0.00 0.00 -0.267 OA ATOM 10 C LIG 1 -4.416 0.638 -1.247 0.00 0.00 +0.017 A ATOM 11 N LIG 1 -2.459 2.341 1.219 0.00 0.00 -0.216 NA ATOM 12 C LIG 1 -3.408 1.232 -1.992 0.00 0.00 +0.097 A ENDROOT BRANCH 10 13 ATOM 13 C LIG 1 -5.450 -0.197 -1.842 0.00 0.00 +0.023 A ATOM 14 C LIG 1 -6.122 0.181 -3.011 0.00 0.00 +0.170 A ATOM 15 F LIG 1 -5.825 1.338 -3.627 0.00 0.00 -0.202 F ATOM 16 C LIG 1 -7.114 -0.632 -3.554 0.00 0.00 +0.201 A ATOM 17 F LIG 1 -7.731 -0.249 -4.683 0.00 0.00 -0.199 F ATOM 18 C LIG 1 -7.472 -1.827 -2.932 0.00 0.00 +0.167 A ATOM 19 C LIG 1 -6.831 -2.209 -1.745 0.00 0.00 +0.081 A ATOM 20 C LIG 1 -5.798 -1.411 -1.229 0.00 0.00 +0.028 A BRANCH 19 21 ATOM 21 C LIG 1 -7.252 -3.448 -1.044 0.00 0.00 +0.245 C ATOM 22 O LIG 1 -7.870 -4.319 -1.645 0.00 0.00 -0.270 OA ATOM 23 N LIG 1 -6.983 -3.552 0.293 0.00 0.00 -0.325 N ATOM 24 H LIG 1 -7.409 -4.335 0.773 0.00 0.00 +0.145 HD ATOM 25 H LIG 1 -6.766 -2.740 0.860 0.00 0.00 +0.145 HD ENDBRANCH 19 21 BRANCH 18 26 ATOM 26 O LIG 1 -8.457 -2.584 -3.515 0.00 0.00 -0.503 OA ATOM 27 H LIG 1 -8.515 -3.445 -3.041 0.00 0.00 +0.292 HD ENDBRANCH 18 26 ENDBRANCH 10 13 BRANCH 1 28 ATOM 28 C LIG 1 -1.397 2.674 -1.523 0.00 0.00 +0.219 C BRANCH 28 31 ATOM 29 N LIG 1 -0.113 0.757 -0.621 0.00 0.00 -0.283 N ATOM 30 H LIG 1 -1.029 0.370 -0.417 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -0.062 2.022 -1.174 0.00 0.00 +0.237 C ATOM 32 O LIG 1 0.979 2.634 -1.423 0.00 0.00 -0.274 OA BRANCH 29 38 ATOM 33 C LIG 1 3.316 -0.603 0.092 0.00 0.00 +0.123 A ATOM 34 N LIG 1 2.983 -1.785 0.660 0.00 0.00 -0.239 NA ATOM 35 C LIG 1 1.678 -2.107 0.802 0.00 0.00 +0.134 A ATOM 36 C LIG 1 0.640 -1.295 0.396 0.00 0.00 +0.080 A ATOM 37 CL LIG 1 -0.992 -1.802 0.639 0.00 0.00 -0.080 Cl ATOM 38 C LIG 1 0.957 -0.074 -0.201 0.00 0.00 +0.057 A ATOM 39 C LIG 1 2.307 0.260 -0.350 0.00 0.00 +0.068 A BRANCH 33 44 ATOM 40 N LIG 1 7.481 0.675 0.351 0.00 0.00 -0.299 NA ATOM 41 C LIG 1 6.794 -0.258 1.270 0.00 0.00 +0.106 C ATOM 42 C LIG 1 5.638 -1.135 0.698 0.00 0.00 +0.086 C ATOM 43 C LIG 1 6.155 -2.266 -0.194 0.00 0.00 +0.029 C ATOM 44 N LIG 1 4.663 -0.310 -0.052 0.00 0.00 -0.310 N ATOM 45 C LIG 1 5.126 1.003 -0.530 0.00 0.00 +0.122 C ATOM 46 C LIG 1 6.642 0.996 -0.820 0.00 0.00 +0.103 C BRANCH 40 48 ATOM 47 C LIG 1 9.838 0.366 1.065 0.00 0.00 +0.020 C ATOM 48 C LIG 1 8.817 0.236 -0.061 0.00 0.00 +0.081 C ENDBRANCH 40 48 ENDBRANCH 33 44 ENDBRANCH 29 38 ENDBRANCH 28 31 ENDBRANCH 1 28 TORSDOF 8