REMARK Name = BDB041897 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.594 0.458 -0.021 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -2.835 0.773 -0.891 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -3.833 -0.411 -1.067 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -5.042 -0.152 -1.202 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -3.353 -1.728 -1.139 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.083 -1.956 -0.599 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -1.369 -3.147 -0.467 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -0.479 -3.052 0.564 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -0.371 -1.738 0.771 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -1.316 -1.002 0.028 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 1.808 2.226 -0.107 0.00 0.00 -0.030 A ATOM 12 C LIG 1 0.570 1.727 0.324 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -0.284 1.036 -0.555 0.00 0.00 -0.037 A ATOM 14 C LIG 1 0.135 0.857 -1.887 0.00 0.00 +0.004 A ATOM 15 C LIG 1 1.363 1.354 -2.325 0.00 0.00 +0.001 A ATOM 16 C LIG 1 2.198 2.031 -1.438 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 2.741 2.879 0.879 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 3.293 1.255 2.646 0.00 0.00 +0.241 C ATOM 19 N LIG 1 3.596 1.874 1.463 0.00 0.00 -0.307 N ATOM 20 H LIG 1 4.234 1.385 0.841 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 2.469 1.664 3.453 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 4.382 -0.329 4.129 0.00 0.00 +0.019 C ATOM 23 C LIG 1 4.048 -0.017 2.865 0.00 0.00 +0.021 C BRANCH 23 24 ATOM 24 C LIG 1 4.298 -0.917 1.683 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 5.233 -0.340 0.695 0.00 0.00 -0.294 NA ATOM 26 C LIG 1 6.614 -0.254 1.241 0.00 0.00 +0.113 C ATOM 27 C LIG 1 7.665 -0.198 0.121 0.00 0.00 +0.175 C ATOM 28 O LIG 1 7.688 -1.390 -0.680 0.00 0.00 -0.377 OA ATOM 29 C LIG 1 6.420 -2.063 -0.726 0.00 0.00 +0.175 C ATOM 30 C LIG 1 5.226 -1.106 -0.577 0.00 0.00 +0.113 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 31 ATOM 31 C LIG 1 -1.337 -4.293 -1.302 0.00 0.00 +0.067 A ATOM 32 C LIG 1 -0.889 -5.513 -0.774 0.00 0.00 +0.028 A ATOM 33 C LIG 1 -0.821 -6.641 -1.592 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -1.171 -6.553 -2.940 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -1.587 -5.334 -3.475 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -1.668 -4.202 -2.661 0.00 0.00 +0.028 A ENDBRANCH 7 31 BRANCH 2 37 ATOM 37 N LIG 1 -3.671 1.860 -0.341 0.00 0.00 -0.298 N ATOM 38 H LIG 1 -4.665 1.653 -0.295 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 -3.254 3.169 -0.228 0.00 0.00 +0.265 C ATOM 40 O LIG 1 -2.098 3.498 -0.470 0.00 0.00 -0.268 OA BRANCH 39 41 ATOM 41 C LIG 1 -4.293 4.127 0.217 0.00 0.00 +0.147 A ATOM 42 N LIG 1 -4.001 5.428 0.422 0.00 0.00 -0.166 NA ATOM 43 N LIG 1 -5.147 5.984 0.853 0.00 0.00 -0.257 N ATOM 44 C LIG 1 -6.191 5.106 0.878 0.00 0.00 +0.110 A ATOM 45 C LIG 1 -5.672 3.894 0.487 0.00 0.00 +0.054 A BRANCH 43 46 ATOM 46 C LIG 1 -5.184 7.405 1.164 0.00 0.00 +0.261 C BRANCH 46 47 ATOM 47 C LIG 1 -5.650 7.660 2.529 0.00 0.00 +0.086 C ATOM 48 N LIG 1 -6.041 7.880 3.599 0.00 0.00 -0.195 NA ENDBRANCH 46 47 ENDBRANCH 43 46 ENDBRANCH 39 41 ENDBRANCH 2 37 BRANCH 5 49 ATOM 49 C LIG 1 -4.368 -2.782 -1.284 0.00 0.00 +0.112 C ATOM 50 C LIG 1 -4.991 -3.170 0.048 0.00 0.00 +0.025 C ENDBRANCH 5 49 TORSDOF 12