REMARK Name = BDB039313 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.295 -0.477 0.129 0.00 0.00 -0.016 A ATOM 2 C LIG 1 -2.539 -1.522 -0.686 0.00 0.00 +0.097 A ATOM 3 N LIG 1 -1.491 -2.334 -1.098 0.00 0.00 -0.306 N ATOM 4 C LIG 1 -0.166 -2.149 -0.721 0.00 0.00 +0.145 A ATOM 5 N LIG 1 0.614 -3.057 -1.279 0.00 0.00 -0.235 NA ATOM 6 C LIG 1 -0.218 -3.856 -2.018 0.00 0.00 +0.131 A ATOM 7 C LIG 1 0.125 -1.052 0.164 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -1.521 -3.430 -1.923 0.00 0.00 +0.112 A ATOM 9 C LIG 1 -0.905 -0.256 0.548 0.00 0.00 +0.018 A ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 1.492 -0.722 0.644 0.00 0.00 -0.014 A ATOM 11 C LIG 1 2.555 -0.665 -0.276 0.00 0.00 +0.014 A ATOM 12 C LIG 1 3.826 -0.367 0.187 0.00 0.00 -0.017 A ATOM 13 C LIG 1 5.106 -0.238 -0.567 0.00 0.00 +0.144 C ATOM 14 N LIG 1 6.075 0.012 0.493 0.00 0.00 -0.282 N ATOM 15 C LIG 1 5.467 0.161 1.732 0.00 0.00 +0.248 C ATOM 16 O LIG 1 5.984 0.471 2.788 0.00 0.00 -0.270 OA ATOM 17 C LIG 1 4.042 -0.128 1.541 0.00 0.00 +0.042 A ATOM 18 C LIG 1 3.030 -0.179 2.478 0.00 0.00 +0.014 A ATOM 19 C LIG 1 1.745 -0.487 2.019 0.00 0.00 +0.009 A BRANCH 14 20 ATOM 20 C LIG 1 7.443 0.450 0.246 0.00 0.00 +0.163 C ATOM 21 C LIG 1 7.502 1.873 -0.335 0.00 0.00 +0.240 C ATOM 22 O LIG 1 6.550 2.649 -0.378 0.00 0.00 -0.273 OA ATOM 23 N LIG 1 8.727 2.252 -0.835 0.00 0.00 -0.255 N ATOM 24 H LIG 1 8.754 3.183 -1.229 0.00 0.00 +0.158 HD ATOM 25 C LIG 1 9.703 1.406 -1.298 0.00 0.00 +0.219 C ATOM 26 O LIG 1 10.585 1.809 -2.049 0.00 0.00 -0.275 OA ATOM 27 C LIG 1 9.640 -0.025 -0.817 0.00 0.00 +0.098 C ATOM 28 C LIG 1 8.200 -0.496 -0.681 0.00 0.00 +0.041 C ENDBRANCH 14 20 ENDBRANCH 7 10 BRANCH 1 29 ATOM 29 C LIG 1 -3.329 0.496 0.654 0.00 0.00 +0.118 C BRANCH 29 30 ATOM 30 N LIG 1 -4.642 0.320 0.041 0.00 0.00 -0.303 NA ATOM 31 H LIG 1 -4.580 0.605 -0.937 0.00 0.00 +0.123 HD BRANCH 30 33 ATOM 32 C LIG 1 -5.471 2.566 0.708 0.00 0.00 +0.032 C ATOM 33 C LIG 1 -5.776 1.051 0.651 0.00 0.00 +0.039 C ATOM 34 C LIG 1 -6.038 0.569 2.097 0.00 0.00 +0.032 C BRANCH 33 35 ATOM 35 C LIG 1 -7.030 0.722 -0.193 0.00 0.00 -0.028 A ATOM 36 C LIG 1 -7.834 1.704 -0.798 0.00 0.00 +0.005 A ATOM 37 C LIG 1 -8.959 1.355 -1.553 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -9.304 0.018 -1.723 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -8.524 -0.975 -1.141 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -7.401 -0.626 -0.388 0.00 0.00 +0.005 A ENDBRANCH 33 35 ENDBRANCH 30 33 ENDBRANCH 29 30 ENDBRANCH 1 29 TORSDOF 6