REMARK Name = BDB062998 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.214 0.857 0.322 0.00 0.00 +0.028 A ATOM 2 C LIG 1 1.139 2.261 0.259 0.00 0.00 +0.136 A ATOM 3 C LIG 1 -0.023 2.966 -0.190 0.00 0.00 +0.066 A ATOM 4 C LIG 1 -1.147 2.187 -0.584 0.00 0.00 -0.003 A ATOM 5 C LIG 1 -2.310 2.855 -1.032 0.00 0.00 +0.009 A ATOM 6 C LIG 1 -2.389 4.242 -1.096 0.00 0.00 +0.004 A ATOM 7 C LIG 1 -1.301 5.012 -0.716 0.00 0.00 +0.046 A ATOM 8 C LIG 1 -1.087 0.765 -0.520 0.00 0.00 -0.006 A ATOM 9 C LIG 1 -0.128 4.395 -0.269 0.00 0.00 +0.131 A ATOM 10 C LIG 1 0.084 0.134 -0.069 0.00 0.00 +0.021 A ENDROOT BRANCH 1 16 ATOM 11 C LIG 1 5.055 -2.405 -0.350 0.00 0.00 +0.131 A ATOM 12 C LIG 1 4.287 -1.482 0.430 0.00 0.00 +0.066 A ATOM 13 C LIG 1 4.698 -1.251 1.767 0.00 0.00 -0.011 A ATOM 14 C LIG 1 3.989 -0.358 2.582 0.00 0.00 +0.009 A ATOM 15 C LIG 1 2.869 0.321 2.104 0.00 0.00 +0.013 A ATOM 16 C LIG 1 2.416 0.135 0.793 0.00 0.00 +0.028 A ATOM 17 C LIG 1 5.819 -1.913 2.289 0.00 0.00 +0.009 A ATOM 18 C LIG 1 6.549 -2.806 1.512 0.00 0.00 +0.004 A ATOM 19 C LIG 1 3.132 -0.767 -0.023 0.00 0.00 +0.136 A ATOM 20 C LIG 1 6.170 -3.052 0.197 0.00 0.00 +0.046 A BRANCH 11 22 ATOM 21 C LIG 1 5.370 -3.509 -2.457 0.00 0.00 +0.277 C ATOM 22 O LIG 1 4.628 -2.603 -1.647 0.00 0.00 -0.494 OA ENDBRANCH 11 22 BRANCH 19 23 ATOM 23 O LIG 1 2.670 -0.937 -1.313 0.00 0.00 -0.505 OA ATOM 24 H LIG 1 3.290 -1.547 -1.755 0.00 0.00 +0.292 HD ENDBRANCH 19 23 ENDBRANCH 1 16 BRANCH 8 25 ATOM 25 C LIG 1 -2.220 -0.100 -0.909 0.00 0.00 +0.025 A ATOM 26 C LIG 1 -3.291 -0.403 -0.040 0.00 0.00 +0.136 A ATOM 27 C LIG 1 -4.382 -1.237 -0.434 0.00 0.00 +0.066 A ATOM 28 C LIG 1 -4.354 -1.765 -1.751 0.00 0.00 -0.011 A ATOM 29 C LIG 1 -5.399 -2.583 -2.215 0.00 0.00 +0.009 A ATOM 30 C LIG 1 -6.492 -2.888 -1.408 0.00 0.00 +0.004 A ATOM 31 C LIG 1 -6.549 -2.385 -0.117 0.00 0.00 +0.046 A ATOM 32 C LIG 1 -3.284 -1.472 -2.607 0.00 0.00 +0.009 A ATOM 33 C LIG 1 -5.504 -1.592 0.370 0.00 0.00 +0.131 A ATOM 34 C LIG 1 -2.234 -0.654 -2.194 0.00 0.00 +0.013 A BRANCH 26 35 ATOM 35 O LIG 1 -3.295 0.116 1.237 0.00 0.00 -0.505 OA ATOM 36 H LIG 1 -2.529 0.700 1.355 0.00 0.00 +0.292 HD ENDBRANCH 26 35 BRANCH 33 37 ATOM 37 O LIG 1 -5.658 -1.113 1.650 0.00 0.00 -0.494 OA ATOM 38 C LIG 1 -5.104 -2.041 2.584 0.00 0.00 +0.277 C ENDBRANCH 33 37 ENDBRANCH 8 25 BRANCH 2 39 ATOM 39 O LIG 1 2.267 2.951 0.656 0.00 0.00 -0.505 OA ATOM 40 H LIG 1 2.092 3.898 0.505 0.00 0.00 +0.292 HD ENDBRANCH 2 39 BRANCH 9 41 ATOM 41 O LIG 1 0.988 5.108 0.121 0.00 0.00 -0.494 OA ATOM 42 C LIG 1 0.932 6.529 0.043 0.00 0.00 +0.277 C ENDBRANCH 9 41 TORSDOF 8