REMARK Name = BDB051239 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.222 0.040 -0.078 0.00 0.00 +0.004 A ATOM 2 C LIG 1 -3.815 -1.280 0.128 0.00 0.00 +0.016 A ATOM 3 C LIG 1 -2.744 -1.855 -0.599 0.00 0.00 -0.020 A ATOM 4 C LIG 1 -2.374 -3.322 -0.339 0.00 0.00 -0.007 C ATOM 5 C LIG 1 -1.429 -3.836 -1.441 0.00 0.00 +0.030 C ATOM 6 C LIG 1 -0.340 -2.824 -1.731 0.00 0.00 +0.106 C ATOM 7 N LIG 1 -0.937 -1.589 -2.242 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -1.695 -3.434 1.043 0.00 0.00 +0.016 C ATOM 9 C LIG 1 -3.615 -4.245 -0.350 0.00 0.00 +0.016 C ATOM 10 C LIG 1 -2.019 -1.065 -1.527 0.00 0.00 +0.034 A ATOM 11 C LIG 1 -2.464 0.257 -1.725 0.00 0.00 +0.024 A ATOM 12 C LIG 1 -3.539 0.807 -1.015 0.00 0.00 +0.012 A ENDROOT BRANCH 1 14 ATOM 13 N LIG 1 -5.686 0.000 1.837 0.00 0.00 -0.084 NA ATOM 14 C LIG 1 -5.369 0.590 0.718 0.00 0.00 +0.117 C BRANCH 14 15 ATOM 15 C LIG 1 -6.086 1.778 0.183 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -6.006 2.997 0.863 0.00 0.00 +0.010 A ATOM 17 C LIG 1 -6.657 4.116 0.346 0.00 0.00 +0.001 A ATOM 18 C LIG 1 -7.385 4.014 -0.842 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -7.467 2.793 -1.515 0.00 0.00 +0.001 A ATOM 20 C LIG 1 -6.817 1.669 -1.004 0.00 0.00 +0.010 A ENDBRANCH 14 15 BRANCH 13 22 ATOM 21 C LIG 1 -7.085 -0.131 3.646 0.00 0.00 +0.313 C ATOM 22 O LIG 1 -6.801 0.588 2.453 0.00 0.00 -0.397 OA ENDBRANCH 13 22 ENDBRANCH 1 14 BRANCH 7 23 ATOM 23 C LIG 1 -0.032 -0.735 -3.038 0.00 0.00 +0.146 C BRANCH 23 24 ATOM 24 C LIG 1 0.958 0.062 -2.173 0.00 0.00 +0.248 C BRANCH 24 25 ATOM 25 O LIG 1 2.027 -0.801 -1.765 0.00 0.00 -0.490 OA BRANCH 25 26 ATOM 26 C LIG 1 2.974 -0.272 -0.934 0.00 0.00 +0.121 A ATOM 27 C LIG 1 3.949 -1.178 -0.511 0.00 0.00 +0.046 A ATOM 28 C LIG 1 4.981 -0.772 0.337 0.00 0.00 +0.007 A ATOM 29 C LIG 1 5.054 0.555 0.774 0.00 0.00 -0.043 A ATOM 30 C LIG 1 4.072 1.461 0.352 0.00 0.00 +0.007 A ATOM 31 C LIG 1 3.040 1.050 -0.499 0.00 0.00 +0.046 A BRANCH 29 32 ATOM 32 C LIG 1 6.189 1.011 1.657 0.00 0.00 +0.091 C BRANCH 32 33 ATOM 33 C LIG 1 7.511 1.179 0.898 0.00 0.00 +0.288 C BRANCH 33 34 ATOM 34 C LIG 1 7.487 2.484 0.091 0.00 0.00 +0.346 C ATOM 35 O LIG 1 7.976 3.538 0.474 0.00 0.00 -0.247 OA BRANCH 34 36 ATOM 36 O LIG 1 6.854 2.388 -1.103 0.00 0.00 -0.478 OA ATOM 37 H LIG 1 6.499 1.500 -1.308 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 BRANCH 33 38 ATOM 38 O LIG 1 8.559 1.226 1.885 0.00 0.00 -0.450 OA BRANCH 38 39 ATOM 39 C LIG 1 9.813 1.093 1.371 0.00 0.00 +0.305 C ATOM 40 O LIG 1 10.066 0.834 0.204 0.00 0.00 -0.251 OA ATOM 41 C LIG 1 10.837 1.283 2.447 0.00 0.00 +0.136 C ENDBRANCH 38 39 ENDBRANCH 33 38 ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 7 23 TORSDOF 13