REMARK Name = BDB062024 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.412 0.105 -3.373 0.00 0.00 +0.243 C ATOM 2 N LIG 1 0.865 0.396 -2.888 0.00 0.00 -0.297 N ATOM 3 C LIG 1 1.984 0.262 -3.839 0.00 0.00 +0.127 C ATOM 4 C LIG 1 3.206 1.096 -3.432 0.00 0.00 +0.127 C ATOM 5 N LIG 1 3.563 0.830 -2.038 0.00 0.00 -0.294 N ATOM 6 C LIG 1 4.687 0.057 -1.774 0.00 0.00 +0.249 C ATOM 7 O LIG 1 5.498 -0.295 -2.627 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 2.474 1.103 -1.098 0.00 0.00 +0.127 C ATOM 9 C LIG 1 1.224 0.283 -1.462 0.00 0.00 +0.127 C ATOM 10 O LIG 1 -0.630 -0.052 -4.578 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 4.963 -0.336 -0.388 0.00 0.00 +0.072 A ATOM 12 C LIG 1 4.362 -1.469 0.146 0.00 0.00 +0.135 A ATOM 13 F LIG 1 3.482 -2.183 -0.569 0.00 0.00 -0.205 F ATOM 14 C LIG 1 4.646 -1.859 1.449 0.00 0.00 +0.039 A ATOM 15 C LIG 1 5.550 -1.117 2.215 0.00 0.00 +0.007 A ATOM 16 C LIG 1 6.189 0.015 1.677 0.00 0.00 -0.041 A ATOM 17 C LIG 1 5.874 0.410 0.367 0.00 0.00 +0.020 A BRANCH 16 18 ATOM 18 C LIG 1 7.150 0.810 2.534 0.00 0.00 +0.093 C BRANCH 18 19 ATOM 19 C LIG 1 8.354 1.361 1.782 0.00 0.00 +0.074 A ATOM 20 C LIG 1 9.467 0.457 1.393 0.00 0.00 +0.011 A ATOM 21 C LIG 1 10.534 1.026 0.701 0.00 0.00 +0.050 A ATOM 22 C LIG 1 11.621 0.242 0.295 0.00 0.00 +0.014 A ATOM 23 C LIG 1 11.638 -1.121 0.585 0.00 0.00 +0.001 A ATOM 24 C LIG 1 10.573 -1.697 1.277 0.00 0.00 +0.001 A ATOM 25 C LIG 1 10.508 2.466 0.398 0.00 0.00 +0.272 A ATOM 26 O LIG 1 11.429 3.012 -0.200 0.00 0.00 -0.266 OA ATOM 27 N LIG 1 9.400 3.154 0.828 0.00 0.00 -0.242 N ATOM 28 H LIG 1 9.366 4.148 0.624 0.00 0.00 +0.192 HD ATOM 29 C LIG 1 9.488 -0.913 1.682 0.00 0.00 +0.010 A ATOM 30 N LIG 1 8.343 2.632 1.503 0.00 0.00 -0.175 NA ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 6 11 BRANCH 1 31 ATOM 31 C LIG 1 -1.567 0.046 -2.376 0.00 0.00 +0.281 C BRANCH 31 32 ATOM 32 O LIG 1 -1.428 -1.085 -1.520 0.00 0.00 -0.290 OA BRANCH 32 33 ATOM 33 N LIG 1 -2.527 -1.077 -0.555 0.00 0.00 -0.200 NA ATOM 34 H LIG 1 -2.018 -1.116 0.331 0.00 0.00 +0.154 HD BRANCH 33 35 ATOM 35 C LIG 1 -3.215 -2.358 -0.763 0.00 0.00 +0.126 C BRANCH 35 43 ATOM 36 C LIG 1 -7.153 3.001 0.108 0.00 0.00 +0.012 C ATOM 37 C LIG 1 -6.827 1.869 1.084 0.00 0.00 +0.012 C ATOM 38 C LIG 1 -6.832 0.483 0.449 0.00 0.00 -0.064 C ATOM 39 C LIG 1 -8.195 -0.224 0.232 0.00 0.00 -0.007 C ATOM 40 C LIG 1 -8.052 -1.739 -0.158 0.00 0.00 +0.056 C ATOM 41 C LIG 1 -6.745 -2.312 0.351 0.00 0.00 +0.185 C ATOM 42 C LIG 1 -5.595 -1.545 -0.268 0.00 0.00 +0.067 C ATOM 43 C LIG 1 -4.448 -2.465 0.128 0.00 0.00 +0.124 C ATOM 44 C LIG 1 -5.128 -3.808 -0.057 0.00 0.00 +0.312 C ATOM 45 O LIG 1 -4.566 -4.883 -0.196 0.00 0.00 -0.250 OA ATOM 46 O LIG 1 -6.495 -3.659 -0.024 0.00 0.00 -0.460 OA ATOM 47 C LIG 1 -8.996 0.427 -0.917 0.00 0.00 +0.016 C ATOM 48 C LIG 1 -9.000 -0.133 1.554 0.00 0.00 +0.011 C ATOM 49 C LIG 1 -9.095 1.284 2.125 0.00 0.00 +0.001 C ATOM 50 C LIG 1 -5.652 -0.130 0.204 0.00 0.00 -0.019 C ATOM 51 C LIG 1 -7.714 1.898 2.338 0.00 0.00 +0.007 C ENDBRANCH 35 43 ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 8