REMARK Name = BDB053315 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.399 -0.092 -0.855 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.079 -0.395 -0.624 0.00 0.00 -0.300 N ATOM 3 H LIG 1 0.253 -1.354 -0.672 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -1.821 1.063 -0.862 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -4.213 -0.798 0.253 0.00 0.00 +0.239 C ATOM 6 N LIG 1 -3.692 -1.013 -1.006 0.00 0.00 -0.288 N ATOM 7 C LIG 1 -2.275 -1.320 -1.169 0.00 0.00 +0.162 C ATOM 8 C LIG 1 -2.126 -1.697 -2.646 0.00 0.00 +0.033 C ATOM 9 C LIG 1 -3.522 -2.154 -3.044 0.00 0.00 +0.021 C ATOM 10 C LIG 1 -4.435 -1.249 -2.230 0.00 0.00 +0.109 C ATOM 11 O LIG 1 -3.511 -0.924 1.263 0.00 0.00 -0.273 OA BRANCH 5 12 ATOM 12 C LIG 1 -5.652 -0.259 0.343 0.00 0.00 +0.185 C BRANCH 12 15 ATOM 13 C LIG 1 -7.204 -2.292 3.141 0.00 0.00 +0.109 C ATOM 14 C LIG 1 -6.744 -1.958 1.748 0.00 0.00 +0.211 C ATOM 15 N LIG 1 -6.252 -0.686 1.603 0.00 0.00 -0.302 N ATOM 16 H LIG 1 -6.037 -0.135 2.430 0.00 0.00 +0.150 HD ATOM 17 O LIG 1 -6.803 -2.767 0.827 0.00 0.00 -0.276 OA ENDBRANCH 12 15 BRANCH 12 18 ATOM 18 C LIG 1 -5.563 1.268 0.244 0.00 0.00 +0.204 C BRANCH 18 19 ATOM 19 O LIG 1 -6.856 1.850 0.378 0.00 0.00 -0.284 OA BRANCH 19 20 ATOM 20 P LIG 1 -7.203 2.652 1.714 0.00 0.00 +0.472 P ATOM 21 O LIG 1 -8.606 3.122 1.874 0.00 0.00 -0.228 OA BRANCH 20 22 ATOM 22 O LIG 1 -6.699 1.747 2.934 0.00 0.00 -0.303 OA ATOM 23 H LIG 1 -7.035 2.120 3.771 0.00 0.00 +0.222 HD ENDBRANCH 20 22 BRANCH 20 24 ATOM 24 O LIG 1 -6.152 3.853 1.738 0.00 0.00 -0.303 OA ATOM 25 H LIG 1 -6.497 4.622 1.246 0.00 0.00 +0.222 HD ENDBRANCH 20 24 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 12 18 ENDBRANCH 5 12 ENDBRANCH 1 7 BRANCH 2 26 ATOM 26 C LIG 1 0.923 0.625 -0.321 0.00 0.00 +0.187 C BRANCH 26 27 ATOM 27 C LIG 1 2.312 -0.032 -0.482 0.00 0.00 +0.236 C ATOM 28 N LIG 1 3.380 0.821 -0.305 0.00 0.00 -0.302 N ATOM 29 H LIG 1 3.168 1.634 0.282 0.00 0.00 +0.150 HD ATOM 30 O LIG 1 2.443 -1.218 -0.789 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 4.747 0.309 -0.219 0.00 0.00 +0.163 C BRANCH 31 32 ATOM 32 C LIG 1 5.057 0.037 1.266 0.00 0.00 +0.231 C ATOM 33 O LIG 1 4.517 0.636 2.195 0.00 0.00 -0.274 OA ATOM 34 N LIG 1 6.016 -0.901 1.520 0.00 0.00 -0.328 N ATOM 35 H LIG 1 6.633 -1.253 0.797 0.00 0.00 +0.145 HD ATOM 36 H LIG 1 6.292 -1.035 2.484 0.00 0.00 +0.145 HD ENDBRANCH 31 32 BRANCH 31 37 ATOM 37 C LIG 1 5.734 1.338 -0.791 0.00 0.00 +0.067 C BRANCH 37 38 ATOM 38 C LIG 1 7.111 0.772 -1.052 0.00 0.00 -0.045 A ATOM 39 C LIG 1 8.184 1.092 -0.207 0.00 0.00 +0.007 A ATOM 40 C LIG 1 9.447 0.543 -0.433 0.00 0.00 +0.045 A ATOM 41 C LIG 1 9.642 -0.319 -1.505 0.00 0.00 +0.117 A ATOM 42 C LIG 1 8.594 -0.644 -2.359 0.00 0.00 +0.045 A ATOM 43 C LIG 1 7.328 -0.097 -2.131 0.00 0.00 +0.007 A BRANCH 41 44 ATOM 44 O LIG 1 10.891 -0.833 -1.687 0.00 0.00 -0.507 OA ATOM 45 H LIG 1 10.894 -1.364 -2.500 0.00 0.00 +0.292 HD ENDBRANCH 41 44 ENDBRANCH 37 38 ENDBRANCH 31 37 ENDBRANCH 28 31 ENDBRANCH 26 27 BRANCH 26 46 ATOM 46 C LIG 1 0.736 1.266 1.073 0.00 0.00 +0.141 C ATOM 47 C LIG 1 0.871 0.275 2.225 0.00 0.00 +0.040 C BRANCH 46 48 ATOM 48 O LIG 1 1.683 2.332 1.249 0.00 0.00 -0.390 OA ATOM 49 H LIG 1 1.540 2.693 2.144 0.00 0.00 +0.210 HD ENDBRANCH 46 48 ENDBRANCH 26 46 ENDBRANCH 2 26 TORSDOF 17