REMARK Name = BDB018139 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.635 0.336 -2.407 0.00 0.00 +0.047 C ATOM 2 C LIG 1 -0.677 -1.190 -2.380 0.00 0.00 +0.122 C ATOM 3 C LIG 1 -2.125 -1.695 -2.442 0.00 0.00 +0.198 C ATOM 4 C LIG 1 -2.499 -1.954 -0.975 0.00 0.00 +0.252 C ATOM 5 O LIG 1 -1.292 -1.907 -0.189 0.00 0.00 -0.344 OA ATOM 6 C LIG 1 -0.184 -1.897 -1.106 0.00 0.00 +0.192 C ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -3.522 -1.048 -0.457 0.00 0.00 -0.303 N ATOM 8 C LIG 1 -3.357 0.075 0.318 0.00 0.00 +0.148 A ATOM 9 C LIG 1 -4.615 0.610 0.576 0.00 0.00 +0.058 A ATOM 10 C LIG 1 -4.662 1.768 1.365 0.00 0.00 +0.129 A ATOM 11 N LIG 1 -3.512 2.294 1.826 0.00 0.00 -0.220 NA ATOM 12 C LIG 1 -2.361 1.672 1.512 0.00 0.00 +0.225 A ATOM 13 C LIG 1 -5.565 -0.224 -0.073 0.00 0.00 +0.033 A ATOM 14 N LIG 1 -2.193 0.579 0.755 0.00 0.00 -0.218 NA ATOM 15 C LIG 1 -4.870 -1.233 -0.702 0.00 0.00 +0.091 A BRANCH 10 16 ATOM 16 N LIG 1 -5.839 2.428 1.693 0.00 0.00 -0.343 N ATOM 17 H LIG 1 -6.582 2.332 1.015 0.00 0.00 +0.144 HD ATOM 18 H LIG 1 -5.640 3.366 2.020 0.00 0.00 +0.144 HD ENDBRANCH 10 16 ENDBRANCH 4 7 BRANCH 3 19 ATOM 19 O LIG 1 -2.165 -2.934 -3.180 0.00 0.00 -0.384 OA ATOM 20 H LIG 1 -1.444 -2.852 -3.842 0.00 0.00 +0.210 HD ENDBRANCH 3 19 BRANCH 2 21 ATOM 21 O LIG 1 0.033 -1.666 -3.541 0.00 0.00 -0.383 OA ATOM 22 H LIG 1 0.892 -1.206 -3.572 0.00 0.00 +0.210 HD ENDBRANCH 2 21 BRANCH 6 23 ATOM 23 C LIG 1 1.088 -1.375 -0.427 0.00 0.00 +0.263 C BRANCH 23 24 ATOM 24 O LIG 1 0.971 0.006 -0.095 0.00 0.00 -0.489 OA BRANCH 24 25 ATOM 25 C LIG 1 2.063 0.623 0.447 0.00 0.00 +0.122 A ATOM 26 C LIG 1 3.231 -0.006 0.887 0.00 0.00 +0.069 A ATOM 27 C LIG 1 4.286 0.745 1.431 0.00 0.00 +0.038 A ATOM 28 C LIG 1 4.159 2.132 1.522 0.00 0.00 +0.023 A ATOM 29 C LIG 1 2.991 2.763 1.091 0.00 0.00 +0.005 A ATOM 30 C LIG 1 1.947 2.009 0.559 0.00 0.00 +0.046 A BRANCH 27 31 ATOM 31 N LIG 1 5.433 0.039 1.848 0.00 0.00 -0.270 N ATOM 32 H LIG 1 5.399 -0.967 1.789 0.00 0.00 +0.156 HD ATOM 33 C LIG 1 6.527 0.535 2.505 0.00 0.00 +0.301 C ATOM 34 O LIG 1 6.724 1.669 2.916 0.00 0.00 -0.253 OA ATOM 35 N LIG 1 7.479 -0.426 2.694 0.00 0.00 -0.313 N ATOM 36 H LIG 1 8.323 -0.038 3.101 0.00 0.00 +0.146 HD ATOM 37 H LIG 1 7.660 -1.035 1.909 0.00 0.00 +0.146 HD ENDBRANCH 27 31 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 6 23 TORSDOF 8