REMARK Name = BDB019379 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.620 -2.121 1.410 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -1.695 -1.145 1.224 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -1.389 0.197 1.096 0.00 0.00 +0.240 C ATOM 4 O LIG 1 -0.220 0.566 1.249 0.00 0.00 -0.273 OA ATOM 5 C LIG 1 -2.999 -1.799 1.244 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -2.741 -3.044 2.090 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -1.325 -3.453 1.701 0.00 0.00 +0.065 C ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -2.544 1.227 0.849 0.00 0.00 +0.114 C ATOM 9 C LIG 1 -3.340 1.355 2.181 0.00 0.00 +0.035 C ATOM 10 C LIG 1 -3.306 2.832 2.565 0.00 0.00 +0.003 C ATOM 11 C LIG 1 -2.001 3.327 1.978 0.00 0.00 +0.003 C ATOM 12 C LIG 1 -1.968 2.651 0.616 0.00 0.00 +0.035 C BRANCH 8 13 ATOM 13 N LIG 1 -3.349 0.828 -0.329 0.00 0.00 -0.279 N ATOM 14 C LIG 1 -4.612 1.341 -0.617 0.00 0.00 +0.248 C ATOM 15 O LIG 1 -5.368 1.965 0.102 0.00 0.00 -0.270 OA ATOM 16 C LIG 1 -4.903 1.024 -2.018 0.00 0.00 +0.042 A ATOM 17 C LIG 1 -3.772 0.437 -2.573 0.00 0.00 -0.018 A ATOM 18 C LIG 1 -3.768 0.045 -3.900 0.00 0.00 +0.006 A ATOM 19 C LIG 1 -4.927 0.257 -4.654 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -6.064 0.857 -4.081 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -6.058 1.252 -2.742 0.00 0.00 +0.013 A ATOM 22 C LIG 1 -2.691 0.355 -1.552 0.00 0.00 +0.145 C ENDBRANCH 8 13 ENDBRANCH 3 8 BRANCH 1 25 ATOM 23 N LIG 1 1.486 -2.815 0.372 0.00 0.00 -0.310 N ATOM 24 H LIG 1 1.831 -2.834 1.323 0.00 0.00 +0.149 HD ATOM 25 C LIG 1 0.241 -2.266 0.139 0.00 0.00 +0.234 C ATOM 26 O LIG 1 -0.171 -1.985 -0.986 0.00 0.00 -0.274 OA BRANCH 23 27 ATOM 27 C LIG 1 2.486 -2.879 -0.673 0.00 0.00 +0.139 C BRANCH 27 31 ATOM 28 C LIG 1 5.511 0.159 -0.054 0.00 0.00 -0.010 A ATOM 29 C LIG 1 4.191 0.518 -0.352 0.00 0.00 +0.009 A ATOM 30 C LIG 1 3.217 -0.463 -0.557 0.00 0.00 +0.006 A ATOM 31 C LIG 1 3.544 -1.824 -0.465 0.00 0.00 -0.030 A ATOM 32 C LIG 1 4.865 -2.183 -0.169 0.00 0.00 +0.006 A ATOM 33 C LIG 1 5.839 -1.200 0.032 0.00 0.00 +0.009 A BRANCH 28 36 ATOM 34 C LIG 1 8.235 0.662 -1.717 0.00 0.00 +0.067 C ATOM 35 C LIG 1 7.724 1.409 -0.536 0.00 0.00 +0.053 A ATOM 36 C LIG 1 6.540 1.178 0.151 0.00 0.00 +0.042 A ATOM 37 S LIG 1 6.385 2.317 1.430 0.00 0.00 -0.075 S ATOM 38 C LIG 1 7.883 3.008 0.979 0.00 0.00 +0.156 A ATOM 39 N LIG 1 8.491 2.459 -0.048 0.00 0.00 -0.252 NA ENDBRANCH 28 36 ENDBRANCH 27 31 ENDBRANCH 23 27 ENDBRANCH 1 25 BRANCH 6 40 ATOM 40 O LIG 1 -2.773 -2.728 3.483 0.00 0.00 -0.390 OA ATOM 41 H LIG 1 -2.341 -1.863 3.606 0.00 0.00 +0.210 HD ENDBRANCH 6 40 TORSDOF 7