REMARK Name = BDB024921 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.121 -1.329 -0.176 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.393 -0.361 -0.892 0.00 0.00 -0.234 N ATOM 3 C LIG 1 5.107 0.736 -1.591 0.00 0.00 +0.082 C ATOM 4 C LIG 1 5.879 0.211 -2.815 0.00 0.00 +0.028 C ATOM 5 C LIG 1 4.211 1.887 -2.078 0.00 0.00 +0.027 C ATOM 6 C LIG 1 3.128 2.187 -1.069 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.306 0.941 -0.909 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.900 0.988 -0.799 0.00 0.00 +0.094 A ATOM 9 N LIG 1 0.074 2.082 -0.826 0.00 0.00 -0.229 NA ATOM 10 C LIG 1 -1.152 1.621 -0.644 0.00 0.00 +0.144 A ATOM 11 N LIG 1 -1.151 0.238 -0.575 0.00 0.00 -0.322 N ATOM 12 C LIG 1 0.165 -0.180 -0.622 0.00 0.00 +0.070 A ATOM 13 C LIG 1 0.788 -1.427 -0.530 0.00 0.00 +0.030 A ATOM 14 C LIG 1 2.186 -1.464 -0.629 0.00 0.00 +0.026 A ATOM 15 C LIG 1 2.957 -0.309 -0.812 0.00 0.00 +0.045 A ATOM 16 O LIG 1 4.651 -2.252 0.480 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -2.334 -0.610 -0.443 0.00 0.00 +0.090 C ATOM 18 C LIG 1 -2.455 -1.235 0.957 0.00 0.00 +0.039 C ATOM 19 C LIG 1 -3.558 -2.303 1.057 0.00 0.00 +0.100 C ATOM 20 C LIG 1 -4.526 -2.258 -0.133 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -3.810 -2.403 -1.475 0.00 0.00 +0.003 C ATOM 22 C LIG 1 -2.467 -1.670 -1.544 0.00 0.00 +0.025 C BRANCH 19 23 ATOM 23 C LIG 1 -4.322 -2.149 2.364 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -5.488 -1.796 2.454 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -3.579 -2.458 3.451 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -2.660 -2.719 3.256 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 7.258 -2.056 0.491 0.00 0.00 +0.282 C ATOM 28 O LIG 1 6.471 -1.116 -0.242 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 -2.369 2.509 -0.524 0.00 0.00 +0.210 C BRANCH 29 30 ATOM 30 C LIG 1 -3.018 2.470 0.844 0.00 0.00 -0.012 A ATOM 31 C LIG 1 -4.366 2.101 0.983 0.00 0.00 +0.006 A ATOM 32 C LIG 1 -4.947 1.995 2.247 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -4.196 2.278 3.387 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -2.867 2.675 3.264 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -2.281 2.772 2.002 0.00 0.00 +0.006 A ENDBRANCH 29 30 BRANCH 29 36 ATOM 36 O LIG 1 -1.946 3.852 -0.781 0.00 0.00 -0.379 OA ATOM 37 H LIG 1 -0.988 3.788 -0.973 0.00 0.00 +0.211 HD ENDBRANCH 29 36 ENDBRANCH 10 29 TORSDOF 7