REMARK Name = BDB019952 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.554 1.283 -0.781 0.00 0.00 -0.013 A ATOM 2 C LIG 1 -0.589 1.047 -1.762 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -0.533 -0.199 -2.392 0.00 0.00 +0.038 A ATOM 4 C LIG 1 -1.436 -1.211 -2.071 0.00 0.00 +0.018 A ATOM 5 C LIG 1 -2.402 -0.990 -1.081 0.00 0.00 -0.029 A ATOM 6 C LIG 1 -2.459 0.266 -0.450 0.00 0.00 +0.013 A ENDROOT BRANCH 1 10 ATOM 7 N LIG 1 -1.557 4.710 0.286 0.00 0.00 -0.271 N ATOM 8 N LIG 1 -1.544 4.182 1.523 0.00 0.00 -0.167 NA ATOM 9 C LIG 1 -1.543 2.846 1.320 0.00 0.00 +0.173 A ATOM 10 C LIG 1 -1.574 2.548 -0.076 0.00 0.00 +0.032 A ATOM 11 C LIG 1 -1.574 3.776 -0.703 0.00 0.00 +0.117 A BRANCH 9 12 ATOM 12 C LIG 1 -1.489 1.856 2.451 0.00 0.00 +0.437 C ATOM 13 F LIG 1 -2.673 1.201 2.613 0.00 0.00 -0.164 F ATOM 14 F LIG 1 -1.190 2.413 3.655 0.00 0.00 -0.164 F ATOM 15 F LIG 1 -0.552 0.887 2.242 0.00 0.00 -0.164 F ENDBRANCH 9 12 BRANCH 7 17 ATOM 16 C LIG 1 -2.894 6.781 0.260 0.00 0.00 +0.029 C ATOM 17 C LIG 1 -1.522 6.151 0.116 0.00 0.00 +0.140 C ENDBRANCH 7 17 ENDBRANCH 1 10 BRANCH 3 18 ATOM 18 C LIG 1 0.552 -0.464 -3.352 0.00 0.00 +0.245 C ATOM 19 N LIG 1 1.830 -0.555 -2.862 0.00 0.00 -0.304 N ATOM 20 H LIG 1 2.513 -0.725 -3.588 0.00 0.00 +0.150 HD ATOM 21 O LIG 1 0.311 -0.528 -4.550 0.00 0.00 -0.270 OA BRANCH 19 22 ATOM 22 C LIG 1 2.200 -0.938 -1.509 0.00 0.00 +0.107 C BRANCH 22 23 ATOM 23 C LIG 1 2.979 0.181 -0.835 0.00 0.00 -0.027 A ATOM 24 C LIG 1 2.463 0.778 0.332 0.00 0.00 +0.011 A ATOM 25 C LIG 1 3.137 1.830 0.969 0.00 0.00 -0.015 A ATOM 26 C LIG 1 2.550 2.496 2.177 0.00 0.00 +0.047 C ATOM 27 C LIG 1 4.334 2.290 0.415 0.00 0.00 +0.126 A ATOM 28 F LIG 1 4.987 3.311 0.994 0.00 0.00 -0.205 F ATOM 29 C LIG 1 4.867 1.715 -0.734 0.00 0.00 +0.039 A ATOM 30 C LIG 1 4.191 0.664 -1.358 0.00 0.00 +0.008 A ENDBRANCH 22 23 BRANCH 22 31 ATOM 31 C LIG 1 2.998 -2.219 -1.554 0.00 0.00 +0.014 C ATOM 32 C LIG 1 2.279 -3.548 -1.624 0.00 0.00 +0.006 C ATOM 33 C LIG 1 3.009 -3.156 -0.368 0.00 0.00 +0.006 C ENDBRANCH 22 31 ENDBRANCH 19 22 ENDBRANCH 3 18 BRANCH 5 34 ATOM 34 C LIG 1 -3.309 -2.118 -0.643 0.00 0.00 +0.143 C BRANCH 34 35 ATOM 35 N LIG 1 -2.660 -2.955 0.342 0.00 0.00 -0.298 N ATOM 36 C LIG 1 -1.843 -4.014 0.039 0.00 0.00 +0.178 C ATOM 37 N LIG 1 -1.705 -4.532 -1.126 0.00 0.00 -0.272 NA ATOM 38 H LIG 1 -1.033 -5.296 -1.065 0.00 0.00 +0.189 HD ATOM 39 N LIG 1 -1.221 -4.402 1.204 0.00 0.00 -0.305 N ATOM 40 C LIG 1 -0.656 -5.714 1.418 0.00 0.00 +0.132 C ATOM 41 C LIG 1 -1.817 -3.724 2.359 0.00 0.00 +0.126 C ATOM 42 C LIG 1 -2.495 -2.507 1.714 0.00 0.00 +0.127 C ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 9