REMARK Name = BDB061802 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.188 0.271 -0.534 0.00 0.00 -0.281 N ATOM 2 H LIG 1 -0.618 1.170 -0.710 0.00 0.00 +0.155 HD ENDROOT BRANCH 1 9 ATOM 3 C LIG 1 -5.852 -1.587 -0.185 0.00 0.00 +0.161 C ATOM 4 N LIG 1 -4.725 -0.718 -0.547 0.00 0.00 -0.298 N ATOM 5 C LIG 1 -3.428 -1.191 -0.434 0.00 0.00 +0.149 A ATOM 6 C LIG 1 -3.179 -2.540 -0.206 0.00 0.00 +0.095 A ATOM 7 C LIG 1 -1.844 -2.873 -0.087 0.00 0.00 +0.141 A ATOM 8 N LIG 1 -0.829 -1.994 -0.180 0.00 0.00 -0.221 NA ATOM 9 C LIG 1 -1.151 -0.719 -0.413 0.00 0.00 +0.221 A ATOM 10 N LIG 1 -4.233 -3.496 -0.160 0.00 0.00 -0.269 N ATOM 11 C LIG 1 -3.925 -4.915 -0.091 0.00 0.00 +0.138 C ATOM 12 N LIG 1 -2.418 -0.301 -0.548 0.00 0.00 -0.197 NA ATOM 13 C LIG 1 -5.559 -3.095 -0.277 0.00 0.00 +0.240 C ATOM 14 O LIG 1 -6.490 -3.900 -0.374 0.00 0.00 -0.273 OA BRANCH 3 16 ATOM 15 C LIG 1 -5.417 -1.385 2.363 0.00 0.00 +0.006 C ATOM 16 C LIG 1 -6.411 -1.262 1.214 0.00 0.00 +0.028 C ENDBRANCH 3 16 BRANCH 4 17 ATOM 17 C LIG 1 -4.972 0.530 -1.264 0.00 0.00 +0.142 C BRANCH 17 18 ATOM 18 C LIG 1 -5.483 1.625 -0.355 0.00 0.00 -0.030 A ATOM 19 C LIG 1 -6.757 2.180 -0.549 0.00 0.00 +0.005 A ATOM 20 C LIG 1 -7.224 3.196 0.287 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -6.422 3.671 1.323 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -5.152 3.133 1.524 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -4.685 2.118 0.688 0.00 0.00 +0.005 A ENDBRANCH 17 18 ENDBRANCH 4 17 ENDBRANCH 1 9 BRANCH 1 24 ATOM 24 C LIG 1 1.214 0.307 -0.468 0.00 0.00 +0.076 A ATOM 25 C LIG 1 1.861 1.553 -0.645 0.00 0.00 +0.142 A ATOM 26 C LIG 1 3.260 1.647 -0.598 0.00 0.00 +0.059 A ATOM 27 C LIG 1 4.045 0.507 -0.370 0.00 0.00 +0.021 A ATOM 28 C LIG 1 3.398 -0.720 -0.181 0.00 0.00 +0.013 A ATOM 29 C LIG 1 2.004 -0.819 -0.233 0.00 0.00 +0.028 A BRANCH 27 30 ATOM 30 C LIG 1 5.510 0.553 -0.316 0.00 0.00 +0.139 A ATOM 31 N LIG 1 6.281 1.574 -0.822 0.00 0.00 -0.338 N ATOM 32 H LIG 1 5.932 2.392 -1.296 0.00 0.00 +0.167 HD ATOM 33 C LIG 1 7.604 1.287 -0.602 0.00 0.00 +0.067 A ATOM 34 C LIG 1 7.591 0.042 0.021 0.00 0.00 +0.102 A ATOM 35 C LIG 1 8.819 -0.543 0.377 0.00 0.00 +0.064 A ATOM 36 C LIG 1 10.013 0.148 0.096 0.00 0.00 +0.015 A ATOM 37 C LIG 1 9.985 1.395 -0.531 0.00 0.00 +0.003 A ATOM 38 C LIG 1 8.774 1.992 -0.897 0.00 0.00 +0.028 A ATOM 39 N LIG 1 6.292 -0.379 0.198 0.00 0.00 -0.227 NA BRANCH 35 40 ATOM 40 C LIG 1 8.861 -1.871 1.017 0.00 0.00 +0.244 C ATOM 41 O LIG 1 8.210 -2.826 0.621 0.00 0.00 -0.270 OA ATOM 42 N LIG 1 9.701 -1.988 2.095 0.00 0.00 -0.325 N ATOM 43 H LIG 1 9.613 -2.850 2.617 0.00 0.00 +0.145 HD ATOM 44 H LIG 1 10.021 -1.170 2.594 0.00 0.00 +0.145 HD ENDBRANCH 35 40 ENDBRANCH 27 30 BRANCH 25 45 ATOM 45 O LIG 1 1.012 2.617 -0.864 0.00 0.00 -0.493 OA ATOM 46 C LIG 1 1.589 3.913 -0.947 0.00 0.00 +0.277 C ENDBRANCH 25 45 ENDBRANCH 1 24 TORSDOF 8