REMARK Name = BDB004937 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.662 1.013 -2.288 0.00 0.00 +0.034 A ATOM 2 C LIG 1 -1.747 1.296 -1.444 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -3.025 1.559 -1.966 0.00 0.00 -0.029 A ATOM 4 C LIG 1 -3.207 1.534 -3.354 0.00 0.00 +0.005 A ATOM 5 C LIG 1 -2.135 1.257 -4.199 0.00 0.00 +0.002 A ATOM 6 C LIG 1 -0.868 0.999 -3.668 0.00 0.00 +0.023 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 1.764 0.394 -2.294 0.00 0.00 +0.248 C ATOM 8 N LIG 1 0.586 0.772 -1.675 0.00 0.00 -0.281 N ATOM 9 H LIG 1 0.591 0.823 -0.665 0.00 0.00 +0.155 HD ATOM 10 O LIG 1 1.920 0.121 -3.477 0.00 0.00 -0.270 OA BRANCH 7 14 ATOM 11 C LIG 1 5.205 -0.006 0.280 0.00 0.00 +0.042 A ATOM 12 C LIG 1 4.261 1.006 0.538 0.00 0.00 +0.076 A ATOM 13 C LIG 1 3.135 1.141 -0.304 0.00 0.00 +0.027 A ATOM 14 C LIG 1 2.941 0.274 -1.385 0.00 0.00 +0.038 A ATOM 15 C LIG 1 3.888 -0.716 -1.649 0.00 0.00 +0.015 A ATOM 16 C LIG 1 5.005 -0.854 -0.822 0.00 0.00 +0.024 A BRANCH 11 21 ATOM 17 C LIG 1 9.728 -1.792 2.686 0.00 0.00 +0.105 C ATOM 18 N LIG 1 9.005 -1.473 1.458 0.00 0.00 -0.302 NA ATOM 19 C LIG 1 8.794 -0.011 1.347 0.00 0.00 +0.103 C ATOM 20 C LIG 1 7.576 0.363 0.476 0.00 0.00 +0.120 C ATOM 21 N LIG 1 6.328 -0.134 1.107 0.00 0.00 -0.327 N ATOM 22 C LIG 1 6.469 -1.438 1.802 0.00 0.00 +0.120 C ATOM 23 C LIG 1 7.730 -2.216 1.360 0.00 0.00 +0.103 C ENDBRANCH 11 21 BRANCH 12 24 ATOM 24 C LIG 1 4.438 1.948 1.706 0.00 0.00 +0.419 C ATOM 25 F LIG 1 4.476 1.319 2.915 0.00 0.00 -0.166 F ATOM 26 F LIG 1 3.406 2.842 1.812 0.00 0.00 -0.166 F ATOM 27 F LIG 1 5.561 2.716 1.628 0.00 0.00 -0.166 F ENDBRANCH 12 24 ENDBRANCH 7 14 ENDBRANCH 1 8 BRANCH 3 28 ATOM 28 C LIG 1 -4.192 1.849 -1.049 0.00 0.00 +0.138 C BRANCH 28 29 ATOM 29 N LIG 1 -5.132 0.738 -1.124 0.00 0.00 -0.323 N ATOM 30 H LIG 1 -4.666 -0.150 -0.963 0.00 0.00 +0.148 HD BRANCH 29 31 ATOM 31 C LIG 1 -6.239 0.846 -0.252 0.00 0.00 +0.149 A ATOM 32 C LIG 1 -7.219 -0.175 -0.241 0.00 0.00 +0.026 A ATOM 33 C LIG 1 -8.301 -0.059 0.659 0.00 0.00 +0.017 A ATOM 34 C LIG 1 -9.275 -1.091 0.703 0.00 0.00 +0.046 A ATOM 35 C LIG 1 -9.215 -2.183 -0.170 0.00 0.00 +0.014 A ATOM 36 C LIG 1 -8.167 -2.287 -1.074 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -8.351 1.103 1.432 0.00 0.00 +0.144 A ATOM 38 N LIG 1 -7.415 2.069 1.391 0.00 0.00 -0.155 NA ATOM 39 C LIG 1 -7.180 -1.301 -1.101 0.00 0.00 +0.012 A ATOM 40 N LIG 1 -6.361 1.932 0.546 0.00 0.00 -0.134 NA BRANCH 34 41 ATOM 41 C LIG 1 -10.403 -1.086 1.662 0.00 0.00 +0.242 C ATOM 42 O LIG 1 -11.558 -1.242 1.293 0.00 0.00 -0.270 OA ATOM 43 N LIG 1 -10.074 -0.969 2.983 0.00 0.00 -0.325 N ATOM 44 H LIG 1 -9.128 -1.105 3.314 0.00 0.00 +0.145 HD ATOM 45 H LIG 1 -10.826 -1.117 3.646 0.00 0.00 +0.145 HD ENDBRANCH 34 41 ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 3 28 TORSDOF 8