REMARK Name = BDB050541 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.302 -0.863 -0.281 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -1.425 -1.471 -0.808 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -1.795 -2.253 -0.279 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 0.056 0.273 -0.598 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -2.438 -0.660 -1.474 0.00 0.00 +0.159 C BRANCH 5 6 ATOM 6 C LIG 1 -3.484 -0.271 -0.409 0.00 0.00 +0.234 C ATOM 7 N LIG 1 -4.216 0.855 -0.711 0.00 0.00 -0.303 N ATOM 8 H LIG 1 -3.822 1.505 -1.377 0.00 0.00 +0.150 HD ATOM 9 O LIG 1 -3.674 -0.959 0.594 0.00 0.00 -0.274 OA BRANCH 7 10 ATOM 10 C LIG 1 -5.128 1.433 0.267 0.00 0.00 +0.134 C BRANCH 10 11 ATOM 11 C LIG 1 -6.307 2.148 -0.400 0.00 0.00 -0.023 A ATOM 12 C LIG 1 -6.695 1.857 -1.722 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -7.797 2.488 -2.305 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -8.545 3.407 -1.574 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -8.200 3.686 -0.255 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -7.099 3.055 0.329 0.00 0.00 +0.006 A ENDBRANCH 10 11 BRANCH 10 17 ATOM 17 C LIG 1 -4.310 2.308 1.217 0.00 0.00 -0.023 A ATOM 18 C LIG 1 -3.756 3.531 0.798 0.00 0.00 +0.006 A ATOM 19 C LIG 1 -2.988 4.300 1.674 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -2.756 3.856 2.974 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -3.289 2.642 3.401 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -4.058 1.871 2.528 0.00 0.00 +0.006 A ENDBRANCH 10 17 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 23 ATOM 23 C LIG 1 -3.083 -1.386 -2.660 0.00 0.00 +0.032 C BRANCH 23 24 ATOM 24 C LIG 1 -3.826 -2.677 -2.292 0.00 0.00 +0.003 C BRANCH 24 25 ATOM 25 C LIG 1 -4.422 -3.346 -3.534 0.00 0.00 +0.015 C BRANCH 25 26 ATOM 26 C LIG 1 -5.198 -4.609 -3.162 0.00 0.00 +0.077 C BRANCH 26 27 ATOM 27 N LIG 1 -5.754 -5.228 -4.359 0.00 0.00 -0.330 NA ATOM 28 H LIG 1 -6.242 -6.085 -4.100 0.00 0.00 +0.118 HD ATOM 29 H LIG 1 -4.999 -5.510 -4.982 0.00 0.00 +0.118 HD ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 5 23 ENDBRANCH 2 5 BRANCH 1 30 ATOM 30 C LIG 1 0.444 -1.691 0.789 0.00 0.00 +0.162 C BRANCH 30 31 ATOM 31 C LIG 1 -0.351 -1.695 2.104 0.00 0.00 +0.018 C ATOM 32 C LIG 1 -0.553 -0.328 2.761 0.00 0.00 +0.006 C ATOM 33 C LIG 1 -1.058 -0.699 4.146 0.00 0.00 +0.000 C ATOM 34 C LIG 1 -0.259 -1.941 4.530 0.00 0.00 +0.000 C ATOM 35 C LIG 1 0.290 -2.522 3.224 0.00 0.00 +0.006 C ENDBRANCH 30 31 BRANCH 30 37 ATOM 36 C LIG 1 2.846 -1.605 0.223 0.00 0.00 +0.234 C ATOM 37 N LIG 1 1.775 -1.110 0.937 0.00 0.00 -0.302 N ATOM 38 H LIG 1 1.791 -0.117 1.145 0.00 0.00 +0.150 HD ATOM 39 O LIG 1 2.801 -2.654 -0.420 0.00 0.00 -0.274 OA BRANCH 36 40 ATOM 40 C LIG 1 4.096 -0.706 0.243 0.00 0.00 +0.163 C BRANCH 40 42 ATOM 41 C LIG 1 5.923 -2.112 1.108 0.00 0.00 +0.213 C ATOM 42 N LIG 1 5.260 -1.566 0.028 0.00 0.00 -0.304 N ATOM 43 H LIG 1 5.225 -2.140 -0.807 0.00 0.00 +0.149 HD ATOM 44 O LIG 1 5.699 -1.794 2.270 0.00 0.00 -0.276 OA BRANCH 41 46 ATOM 45 C LIG 1 7.699 -3.722 1.889 0.00 0.00 +0.013 C ATOM 46 C LIG 1 6.960 -3.139 0.698 0.00 0.00 +0.092 C ENDBRANCH 41 46 ENDBRANCH 40 42 BRANCH 40 47 ATOM 47 C LIG 1 3.948 0.352 -0.860 0.00 0.00 +0.067 C BRANCH 47 48 ATOM 48 C LIG 1 5.034 1.402 -0.823 0.00 0.00 -0.045 A ATOM 49 C LIG 1 6.138 1.317 -1.683 0.00 0.00 +0.012 A ATOM 50 C LIG 1 7.162 2.279 -1.651 0.00 0.00 -0.018 A ATOM 51 C LIG 1 7.077 3.349 -0.732 0.00 0.00 -0.018 A ATOM 52 C LIG 1 8.101 4.309 -0.699 0.00 0.00 +0.008 A ATOM 53 C LIG 1 9.195 4.216 -1.561 0.00 0.00 +0.001 A ATOM 54 C LIG 1 9.279 3.163 -2.466 0.00 0.00 +0.001 A ATOM 55 C LIG 1 5.972 3.428 0.128 0.00 0.00 +0.009 A ATOM 56 C LIG 1 8.270 2.199 -2.511 0.00 0.00 +0.008 A ATOM 57 C LIG 1 4.961 2.465 0.084 0.00 0.00 +0.004 A ENDBRANCH 47 48 ENDBRANCH 40 47 ENDBRANCH 36 40 ENDBRANCH 30 37 ENDBRANCH 1 30 TORSDOF 18