REMARK Name = BDB008303 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.190 0.687 -2.774 0.00 0.00 -0.299 N ATOM 2 C LIG 1 -1.195 0.827 -1.717 0.00 0.00 +0.112 C ATOM 3 C LIG 1 0.107 0.330 -2.369 0.00 0.00 +0.022 C ATOM 4 C LIG 1 -0.138 0.569 -3.862 0.00 0.00 +0.025 C ATOM 5 C LIG 1 -1.611 0.201 -4.013 0.00 0.00 +0.108 C ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 -6.071 -0.274 -1.775 0.00 0.00 +0.012 A ATOM 7 C LIG 1 -5.206 0.365 -0.915 0.00 0.00 +0.121 A ATOM 8 N LIG 1 -3.931 0.682 -1.221 0.00 0.00 -0.222 NA ATOM 9 C LIG 1 -3.478 0.352 -2.441 0.00 0.00 +0.218 A ATOM 10 N LIG 1 -4.244 -0.272 -3.350 0.00 0.00 -0.222 NA ATOM 11 C LIG 1 -5.506 -0.585 -2.993 0.00 0.00 +0.121 A BRANCH 6 15 ATOM 12 C LIG 1 -7.201 -3.702 0.911 0.00 0.00 +0.024 C ATOM 13 C LIG 1 -7.251 -2.237 0.461 0.00 0.00 +0.059 C ATOM 14 N LIG 1 -7.563 -2.077 -0.991 0.00 0.00 -0.282 NA ATOM 15 C LIG 1 -7.493 -0.662 -1.450 0.00 0.00 +0.137 C ATOM 16 C LIG 1 -8.152 0.236 -0.445 0.00 0.00 +0.042 A ATOM 17 N LIG 1 -8.601 1.504 -0.696 0.00 0.00 -0.356 N ATOM 18 H LIG 1 -8.541 1.990 -1.581 0.00 0.00 +0.166 HD ATOM 19 C LIG 1 -9.148 2.039 0.451 0.00 0.00 +0.047 A ATOM 20 C LIG 1 -9.061 1.069 1.452 0.00 0.00 +0.003 A ATOM 21 C LIG 1 -9.568 1.368 2.731 0.00 0.00 +0.010 A ATOM 22 C LIG 1 -10.140 2.624 2.966 0.00 0.00 +0.001 A ATOM 23 C LIG 1 -10.208 3.575 1.950 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -9.714 3.300 0.670 0.00 0.00 +0.026 A ATOM 25 C LIG 1 -8.437 -0.067 0.871 0.00 0.00 -0.016 A ATOM 26 C LIG 1 -8.123 -1.403 1.448 0.00 0.00 +0.056 C BRANCH 14 27 ATOM 27 C LIG 1 -8.769 -2.779 -1.487 0.00 0.00 +0.157 C BRANCH 27 28 ATOM 28 C LIG 1 -10.177 -2.206 -1.249 0.00 0.00 +0.355 C ATOM 29 F LIG 1 -10.379 -1.116 -2.036 0.00 0.00 -0.208 F ATOM 30 F LIG 1 -11.094 -3.130 -1.650 0.00 0.00 -0.208 F ENDBRANCH 27 28 ENDBRANCH 14 27 ENDBRANCH 6 15 ENDBRANCH 1 9 BRANCH 3 31 ATOM 31 C LIG 1 1.362 1.035 -1.848 0.00 0.00 +0.089 C BRANCH 31 32 ATOM 32 N LIG 1 1.571 0.812 -0.414 0.00 0.00 -0.299 NA ATOM 33 C LIG 1 2.037 -0.548 -0.062 0.00 0.00 +0.110 C ATOM 34 C LIG 1 3.522 -0.708 0.359 0.00 0.00 +0.125 C ATOM 35 N LIG 1 3.901 0.274 1.402 0.00 0.00 -0.318 N ATOM 36 C LIG 1 5.284 0.415 1.575 0.00 0.00 +0.073 A ATOM 37 C LIG 1 6.203 -0.179 0.674 0.00 0.00 +0.147 A ATOM 38 O LIG 1 5.833 -0.875 -0.450 0.00 0.00 -0.488 OA ATOM 39 C LIG 1 7.561 -0.079 0.919 0.00 0.00 +0.025 A ATOM 40 C LIG 1 8.711 -0.628 0.151 0.00 0.00 +0.148 C ATOM 41 N LIG 1 9.863 -0.101 0.877 0.00 0.00 -0.281 N ATOM 42 C LIG 1 9.483 0.543 2.040 0.00 0.00 +0.248 C ATOM 43 O LIG 1 10.185 0.962 2.938 0.00 0.00 -0.270 OA ATOM 44 C LIG 1 8.018 0.608 2.035 0.00 0.00 +0.045 A ATOM 45 C LIG 1 7.170 1.204 2.944 0.00 0.00 +0.015 A ATOM 46 C LIG 1 5.796 1.099 2.705 0.00 0.00 +0.027 A ATOM 47 C LIG 1 3.035 1.460 1.547 0.00 0.00 +0.121 C ATOM 48 C LIG 1 4.478 -0.601 -0.835 0.00 0.00 +0.252 C ATOM 49 C LIG 1 2.418 1.862 0.190 0.00 0.00 +0.103 C BRANCH 41 50 ATOM 50 C LIG 1 11.218 -0.527 0.542 0.00 0.00 +0.163 C ATOM 51 C LIG 1 11.663 -1.659 1.469 0.00 0.00 +0.240 C ATOM 52 O LIG 1 11.115 -2.762 1.467 0.00 0.00 -0.273 OA ATOM 53 N LIG 1 12.669 -1.382 2.357 0.00 0.00 -0.255 N ATOM 54 H LIG 1 12.940 -2.141 2.968 0.00 0.00 +0.158 HD ATOM 55 C LIG 1 13.348 -0.207 2.544 0.00 0.00 +0.219 C ATOM 56 O LIG 1 14.248 -0.136 3.378 0.00 0.00 -0.275 OA ATOM 57 C LIG 1 12.935 0.979 1.710 0.00 0.00 +0.098 C ATOM 58 C LIG 1 12.253 0.588 0.411 0.00 0.00 +0.041 C ENDBRANCH 41 50 ENDBRANCH 31 32 ENDBRANCH 3 31 TORSDOF 7