REMARK Name = BDB031003 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.710 1.090 -0.255 0.00 0.00 +0.049 A ATOM 2 C LIG 1 3.924 -0.297 -0.419 0.00 0.00 +0.057 A ATOM 3 C LIG 1 2.769 -1.109 -0.512 0.00 0.00 +0.059 A ATOM 4 C LIG 1 1.478 -0.637 -0.276 0.00 0.00 +0.010 A ATOM 5 C LIG 1 0.582 -1.745 -0.393 0.00 0.00 +0.026 A ATOM 6 C LIG 1 1.332 -2.834 -0.784 0.00 0.00 +0.093 A ATOM 7 C LIG 1 1.310 0.724 0.025 0.00 0.00 +0.012 A ATOM 8 N LIG 1 2.640 -2.438 -0.867 0.00 0.00 -0.359 N ATOM 9 H LIG 1 3.399 -3.023 -1.197 0.00 0.00 +0.165 HD ATOM 10 C LIG 1 2.422 1.573 0.005 0.00 0.00 +0.025 A ENDROOT BRANCH 2 11 ATOM 11 P LIG 1 5.479 -1.105 -0.513 0.00 0.00 +0.120 P ATOM 12 C LIG 1 5.542 -2.520 0.662 0.00 0.00 +0.074 C ATOM 13 C LIG 1 6.529 -2.140 1.765 0.00 0.00 +0.008 C ATOM 14 C LIG 1 7.606 -1.288 1.101 0.00 0.00 +0.008 C ATOM 15 C LIG 1 6.843 -0.225 0.314 0.00 0.00 +0.074 C ATOM 16 O LIG 1 5.897 -1.585 -1.879 0.00 0.00 -0.316 OA ENDBRANCH 2 11 BRANCH 5 17 ATOM 17 C LIG 1 -0.862 -1.774 -0.238 0.00 0.00 +0.090 A ATOM 18 C LIG 1 -1.500 -2.568 0.686 0.00 0.00 +0.099 A ATOM 19 C LIG 1 -2.870 -2.456 0.679 0.00 0.00 +0.129 A ATOM 20 N LIG 1 -3.555 -1.637 -0.141 0.00 0.00 -0.222 NA ATOM 21 C LIG 1 -2.849 -0.901 -1.004 0.00 0.00 +0.216 A ATOM 22 N LIG 1 -1.518 -0.933 -1.070 0.00 0.00 -0.214 NA BRANCH 18 23 ATOM 23 C LIG 1 -0.809 -3.481 1.629 0.00 0.00 +0.421 C ATOM 24 F LIG 1 -0.306 -4.593 1.026 0.00 0.00 -0.166 F ATOM 25 F LIG 1 0.227 -2.904 2.297 0.00 0.00 -0.166 F ATOM 26 F LIG 1 -1.639 -3.952 2.607 0.00 0.00 -0.166 F ENDBRANCH 18 23 BRANCH 21 27 ATOM 27 N LIG 1 -3.463 -0.046 -1.892 0.00 0.00 -0.309 N ATOM 28 H LIG 1 -2.732 0.552 -2.264 0.00 0.00 +0.149 HD BRANCH 27 29 ATOM 29 C LIG 1 -4.698 0.651 -1.539 0.00 0.00 +0.087 C ATOM 30 C LIG 1 -4.644 1.385 -0.181 0.00 0.00 +0.103 C ATOM 31 N LIG 1 -5.885 2.111 0.123 0.00 0.00 -0.309 NA ATOM 32 H LIG 1 -5.802 2.541 1.045 0.00 0.00 +0.123 HD ATOM 33 C LIG 1 -7.090 1.262 0.075 0.00 0.00 +0.014 C ATOM 34 C LIG 1 -7.119 0.263 1.247 0.00 0.00 +0.027 C ATOM 35 C LIG 1 -8.301 2.202 0.221 0.00 0.00 +0.027 C ATOM 36 C LIG 1 -7.191 0.536 -1.286 0.00 0.00 +0.023 C ATOM 37 C LIG 1 -5.929 -0.252 -1.644 0.00 0.00 +0.025 C ENDBRANCH 27 29 ENDBRANCH 21 27 ENDBRANCH 5 17 BRANCH 1 39 ATOM 38 C LIG 1 4.852 3.320 -0.209 0.00 0.00 +0.404 C ATOM 39 N LIG 1 4.794 1.972 -0.430 0.00 0.00 -0.250 N ATOM 40 H LIG 1 5.635 1.627 -0.867 0.00 0.00 +0.158 HD ATOM 41 O LIG 1 4.003 4.045 0.283 0.00 0.00 -0.226 OA BRANCH 38 43 ATOM 42 C LIG 1 6.286 5.155 -0.452 0.00 0.00 +0.282 C ATOM 43 O LIG 1 6.075 3.752 -0.620 0.00 0.00 -0.453 OA ENDBRANCH 38 43 ENDBRANCH 1 39 TORSDOF 7