REMARK Name = BDB015823 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.060 0.942 0.108 0.00 0.00 +0.106 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -0.322 -1.142 0.180 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -0.216 0.230 0.178 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -1.025 0.783 0.423 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 0.654 -1.883 0.074 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -1.775 -1.677 0.167 0.00 0.00 +0.161 C BRANCH 6 8 ATOM 7 C LIG 1 -2.718 -0.790 2.293 0.00 0.00 +0.251 C ATOM 8 N LIG 1 -2.631 -0.755 0.921 0.00 0.00 -0.301 N ATOM 9 H LIG 1 -3.035 0.044 0.445 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 -2.156 -1.641 2.978 0.00 0.00 -0.272 OA BRANCH 7 11 ATOM 11 C LIG 1 -3.570 0.322 2.912 0.00 0.00 +0.324 C BRANCH 11 12 ATOM 12 O LIG 1 -3.924 1.360 2.006 0.00 0.00 -0.483 OA BRANCH 12 18 ATOM 13 C LIG 1 -8.968 1.590 -0.601 0.00 0.00 +0.044 C ATOM 14 C LIG 1 -7.647 1.471 0.111 0.00 0.00 -0.047 A ATOM 15 C LIG 1 -7.205 0.243 0.643 0.00 0.00 -0.044 A ATOM 16 C LIG 1 -8.025 -1.011 0.502 0.00 0.00 +0.044 C ATOM 17 C LIG 1 -5.957 0.176 1.291 0.00 0.00 +0.049 A ATOM 18 C LIG 1 -5.162 1.315 1.429 0.00 0.00 +0.121 A ATOM 19 C LIG 1 -5.603 2.523 0.897 0.00 0.00 +0.046 A ATOM 20 C LIG 1 -6.836 2.605 0.249 0.00 0.00 +0.007 A ENDBRANCH 12 18 ENDBRANCH 11 12 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 21 ATOM 21 C LIG 1 -2.299 -1.829 -1.280 0.00 0.00 +0.012 C ATOM 22 C LIG 1 -3.737 -2.361 -1.298 0.00 0.00 +0.009 C ATOM 23 C LIG 1 -1.415 -2.763 -2.118 0.00 0.00 +0.009 C ENDBRANCH 6 21 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 24 ATOM 24 C LIG 1 1.103 1.827 -1.160 0.00 0.00 +0.060 C BRANCH 24 25 ATOM 25 C LIG 1 0.997 1.045 -2.453 0.00 0.00 -0.046 A ATOM 26 C LIG 1 2.044 0.214 -2.875 0.00 0.00 +0.004 A ATOM 27 C LIG 1 1.935 -0.514 -4.061 0.00 0.00 +0.000 A ATOM 28 C LIG 1 0.781 -0.421 -4.837 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -0.268 0.398 -4.425 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -0.159 1.130 -3.241 0.00 0.00 +0.004 A ENDBRANCH 24 25 ENDBRANCH 1 24 BRANCH 1 31 ATOM 31 C LIG 1 1.256 1.808 1.378 0.00 0.00 +0.135 C BRANCH 31 32 ATOM 32 O LIG 1 0.179 2.760 1.463 0.00 0.00 -0.390 OA ATOM 33 H LIG 1 0.425 3.396 2.159 0.00 0.00 +0.210 HD ENDBRANCH 31 32 BRANCH 31 34 ATOM 34 C LIG 1 1.282 1.033 2.707 0.00 0.00 +0.042 C BRANCH 34 35 ATOM 35 C LIG 1 2.231 -0.160 2.775 0.00 0.00 +0.098 C BRANCH 35 36 ATOM 36 C LIG 1 3.673 0.192 2.476 0.00 0.00 +0.213 C ATOM 37 N LIG 1 4.454 -0.912 2.220 0.00 0.00 -0.315 N ATOM 38 H LIG 1 4.003 -1.815 2.111 0.00 0.00 +0.149 HD ATOM 39 O LIG 1 4.100 1.343 2.475 0.00 0.00 -0.276 OA BRANCH 37 40 ATOM 40 C LIG 1 5.854 -0.793 1.859 0.00 0.00 +0.109 C BRANCH 40 41 ATOM 41 C LIG 1 6.041 -0.375 0.397 0.00 0.00 +0.054 C BRANCH 41 42 ATOM 42 C LIG 1 7.502 -0.280 0.031 0.00 0.00 -0.046 A ATOM 43 C LIG 1 8.208 0.912 0.248 0.00 0.00 +0.004 A ATOM 44 C LIG 1 9.566 0.996 -0.058 0.00 0.00 +0.000 A ATOM 45 C LIG 1 10.231 -0.111 -0.583 0.00 0.00 +0.000 A ATOM 46 C LIG 1 9.540 -1.302 -0.802 0.00 0.00 +0.000 A ATOM 47 C LIG 1 8.180 -1.388 -0.496 0.00 0.00 +0.004 A ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 37 40 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 1 31 TORSDOF 17