REMARK Name = BDB045632 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.253 0.672 -0.352 0.00 0.00 +0.164 A ATOM 2 S LIG 1 0.185 1.384 0.296 0.00 0.00 -0.052 S ATOM 3 C LIG 1 1.155 0.394 -0.717 0.00 0.00 +0.041 A ATOM 4 C LIG 1 0.322 -0.396 -1.486 0.00 0.00 +0.129 A ATOM 5 N LIG 1 -1.032 -0.221 -1.290 0.00 0.00 -0.232 NA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 2.619 0.441 -0.671 0.00 0.00 -0.010 A ATOM 7 C LIG 1 3.361 -0.746 -0.726 0.00 0.00 +0.011 A ATOM 8 C LIG 1 4.762 -0.725 -0.694 0.00 0.00 +0.024 A ATOM 9 C LIG 1 5.452 0.483 -0.616 0.00 0.00 +0.035 A ATOM 10 C LIG 1 4.717 1.673 -0.558 0.00 0.00 +0.024 A ATOM 11 C LIG 1 3.317 1.653 -0.589 0.00 0.00 +0.011 A BRANCH 9 12 ATOM 12 N LIG 1 6.857 0.589 -0.570 0.00 0.00 -0.269 N ATOM 13 H LIG 1 7.229 1.525 -0.537 0.00 0.00 +0.156 HD ATOM 14 C LIG 1 7.787 -0.422 -0.774 0.00 0.00 +0.308 C ATOM 15 N LIG 1 9.066 0.053 -0.518 0.00 0.00 -0.269 N ATOM 16 H LIG 1 9.120 0.913 0.005 0.00 0.00 +0.156 HD ATOM 17 O LIG 1 7.518 -1.562 -1.127 0.00 0.00 -0.252 OA BRANCH 15 18 ATOM 18 C LIG 1 10.290 -0.622 -0.715 0.00 0.00 +0.035 A ATOM 19 C LIG 1 11.447 -0.008 -0.219 0.00 0.00 +0.023 A ATOM 20 C LIG 1 12.700 -0.607 -0.383 0.00 0.00 +0.002 A ATOM 21 C LIG 1 12.806 -1.824 -1.049 0.00 0.00 +0.000 A ATOM 22 C LIG 1 11.662 -2.439 -1.552 0.00 0.00 +0.002 A ATOM 23 C LIG 1 10.409 -1.839 -1.388 0.00 0.00 +0.023 A ENDBRANCH 15 18 ENDBRANCH 9 12 ENDBRANCH 3 6 BRANCH 1 24 ATOM 24 N LIG 1 -2.453 1.110 0.097 0.00 0.00 -0.279 N ATOM 25 H LIG 1 -2.418 1.756 0.873 0.00 0.00 +0.155 HD BRANCH 24 31 ATOM 26 C LIG 1 -4.708 -3.135 -0.307 0.00 0.00 +0.088 C ATOM 27 C LIG 1 -4.751 -1.664 -0.039 0.00 0.00 +0.130 A ATOM 28 N LIG 1 -5.955 -1.102 0.162 0.00 0.00 -0.218 NA ATOM 29 C LIG 1 -5.991 0.223 0.363 0.00 0.00 +0.127 A ATOM 30 C LIG 1 -4.830 0.977 0.344 0.00 0.00 +0.087 A ATOM 31 C LIG 1 -3.628 0.326 0.130 0.00 0.00 +0.130 A ATOM 32 N LIG 1 -3.587 -1.000 -0.053 0.00 0.00 -0.217 NA BRANCH 29 33 ATOM 33 N LIG 1 -7.230 0.878 0.575 0.00 0.00 -0.315 N ATOM 34 C LIG 1 -7.349 1.360 1.960 0.00 0.00 +0.108 C ATOM 35 C LIG 1 -8.615 2.204 2.104 0.00 0.00 +0.037 C ATOM 36 C LIG 1 -9.876 1.470 1.631 0.00 0.00 +0.054 C ATOM 37 C LIG 1 -9.657 0.883 0.233 0.00 0.00 +0.037 C ATOM 38 C LIG 1 -8.375 0.057 0.140 0.00 0.00 +0.108 C BRANCH 36 39 ATOM 39 N LIG 1 -10.301 0.436 2.581 0.00 0.00 -0.327 NA ATOM 40 H LIG 1 -10.450 0.849 3.501 0.00 0.00 +0.118 HD ATOM 41 H LIG 1 -9.579 -0.273 2.697 0.00 0.00 +0.118 HD ENDBRANCH 36 39 ENDBRANCH 29 33 ENDBRANCH 24 31 ENDBRANCH 1 24 TORSDOF 7