REMARK Name = BDB041862 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.696 -0.329 -0.461 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -3.087 0.323 -0.348 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -4.164 -0.662 0.178 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -4.969 -0.308 1.047 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -4.208 -1.941 -0.422 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -3.052 -2.350 -1.110 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -2.824 -3.482 -1.888 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -1.487 -3.724 -1.988 0.00 0.00 -0.170 NA ATOM 9 C LIG 1 -0.900 -2.589 -1.592 0.00 0.00 +0.066 A ATOM 10 C LIG 1 0.574 -2.440 -1.688 0.00 0.00 +0.068 C ATOM 11 C LIG 1 -1.842 -1.683 -1.061 0.00 0.00 +0.025 A ENDROOT BRANCH 1 14 ATOM 12 C LIG 1 1.040 0.079 2.195 0.00 0.00 -0.030 A ATOM 13 C LIG 1 0.274 0.211 1.024 0.00 0.00 +0.009 A ATOM 14 C LIG 1 -0.929 -0.497 0.847 0.00 0.00 -0.037 A ATOM 15 C LIG 1 -1.371 -1.319 1.896 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -0.626 -1.448 3.068 0.00 0.00 +0.001 A ATOM 17 C LIG 1 0.573 -0.757 3.215 0.00 0.00 +0.005 A BRANCH 12 18 ATOM 18 C LIG 1 2.335 0.831 2.369 0.00 0.00 +0.139 C BRANCH 18 20 ATOM 19 C LIG 1 4.155 -0.419 1.279 0.00 0.00 +0.241 C ATOM 20 N LIG 1 3.245 0.609 1.271 0.00 0.00 -0.307 N ATOM 21 H LIG 1 3.212 1.231 0.476 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 4.324 -1.202 2.206 0.00 0.00 -0.271 OA BRANCH 19 24 ATOM 23 C LIG 1 4.335 -0.595 -1.154 0.00 0.00 +0.019 C ATOM 24 C LIG 1 4.963 -0.505 0.032 0.00 0.00 +0.021 C BRANCH 24 25 ATOM 25 C LIG 1 6.452 -0.608 0.214 0.00 0.00 +0.124 C BRANCH 25 26 ATOM 26 N LIG 1 7.060 0.715 0.427 0.00 0.00 -0.297 NA ATOM 27 C LIG 1 7.254 1.450 -0.860 0.00 0.00 +0.097 C ATOM 28 C LIG 1 8.647 1.738 -0.389 0.00 0.00 +0.043 C ATOM 29 C LIG 1 8.986 3.096 0.132 0.00 0.00 +0.171 C ATOM 30 O LIG 1 9.987 3.248 -0.924 0.00 0.00 -0.378 OA ATOM 31 C LIG 1 9.770 1.871 -1.353 0.00 0.00 +0.171 C ATOM 32 C LIG 1 8.544 0.588 0.560 0.00 0.00 +0.097 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 19 24 ENDBRANCH 18 20 ENDBRANCH 12 18 ENDBRANCH 1 14 BRANCH 7 33 ATOM 33 C LIG 1 -3.724 -4.259 -2.671 0.00 0.00 +0.067 A ATOM 34 C LIG 1 -3.337 -5.538 -3.097 0.00 0.00 +0.028 A ATOM 35 C LIG 1 -4.189 -6.298 -3.899 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -5.423 -5.782 -4.294 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -5.801 -4.499 -3.898 0.00 0.00 +0.002 A ATOM 38 C LIG 1 -4.950 -3.733 -3.098 0.00 0.00 +0.028 A ENDBRANCH 7 33 BRANCH 2 39 ATOM 39 N LIG 1 -3.068 1.538 0.471 0.00 0.00 -0.299 N ATOM 40 H LIG 1 -3.210 1.399 1.466 0.00 0.00 +0.150 HD ATOM 41 C LIG 1 -3.312 2.780 -0.069 0.00 0.00 +0.245 C ATOM 42 O LIG 1 -3.433 2.983 -1.271 0.00 0.00 -0.270 OA BRANCH 41 43 ATOM 43 C LIG 1 -3.451 3.902 0.899 0.00 0.00 +0.037 A ATOM 44 C LIG 1 -4.259 4.992 0.545 0.00 0.00 +0.025 A ATOM 45 C LIG 1 -4.426 6.074 1.424 0.00 0.00 +0.056 A ATOM 46 C LIG 1 -3.775 6.046 2.666 0.00 0.00 +0.012 A ATOM 47 C LIG 1 -2.959 4.969 3.014 0.00 0.00 +0.001 A ATOM 48 C LIG 1 -2.792 3.901 2.131 0.00 0.00 +0.013 A BRANCH 45 49 ATOM 49 C LIG 1 -5.319 7.233 1.062 0.00 0.00 +0.417 C ATOM 50 F LIG 1 -4.795 8.435 1.432 0.00 0.00 -0.166 F ATOM 51 F LIG 1 -5.569 7.330 -0.273 0.00 0.00 -0.166 F ATOM 52 F LIG 1 -6.535 7.155 1.667 0.00 0.00 -0.166 F ENDBRANCH 45 49 ENDBRANCH 41 43 ENDBRANCH 2 39 BRANCH 5 53 ATOM 53 C LIG 1 -5.218 -2.874 0.095 0.00 0.00 +0.112 C ATOM 54 C LIG 1 -4.805 -3.498 1.423 0.00 0.00 +0.025 C ENDBRANCH 5 53 TORSDOF 11