REMARK Name = BDB035191 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.657 1.315 1.341 0.00 0.00 -0.284 N ATOM 2 H LIG 1 -0.954 0.637 2.032 0.00 0.00 +0.155 HD ENDROOT BRANCH 1 7 ATOM 3 C LIG 1 -3.851 1.514 -0.431 0.00 0.00 +0.076 A ATOM 4 N LIG 1 -3.485 1.279 -1.707 0.00 0.00 -0.235 NA ATOM 5 C LIG 1 -2.182 1.063 -1.919 0.00 0.00 +0.223 A ATOM 6 N LIG 1 -1.222 1.057 -0.991 0.00 0.00 -0.221 NA ATOM 7 C LIG 1 -1.591 1.295 0.273 0.00 0.00 +0.128 A ATOM 8 C LIG 1 -2.920 1.530 0.594 0.00 0.00 +0.072 A BRANCH 3 14 ATOM 9 C LIG 1 -7.928 1.211 2.500 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -7.322 1.646 1.193 0.00 0.00 -0.045 A ATOM 11 C LIG 1 -8.076 2.307 0.198 0.00 0.00 -0.025 A ATOM 12 C LIG 1 -7.428 2.651 -1.000 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -6.069 2.387 -1.197 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -5.292 1.766 -0.211 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -5.949 1.394 0.976 0.00 0.00 +0.013 A BRANCH 11 16 ATOM 16 C LIG 1 -9.562 2.601 0.372 0.00 0.00 +0.101 C ATOM 17 C LIG 1 -10.007 3.993 -0.092 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 N LIG 1 -10.370 1.514 -0.154 0.00 0.00 -0.301 N ATOM 19 H LIG 1 -10.540 0.722 0.458 0.00 0.00 +0.150 HD ATOM 20 C LIG 1 -10.617 1.276 -1.496 0.00 0.00 +0.302 C ATOM 21 O LIG 1 -10.331 2.076 -2.383 0.00 0.00 -0.265 OA BRANCH 20 22 ATOM 22 C LIG 1 -11.243 -0.010 -1.736 0.00 0.00 +0.313 A ATOM 23 O LIG 1 -11.549 -0.390 -3.009 0.00 0.00 -0.328 OA ATOM 24 N LIG 1 -12.129 -1.657 -2.912 0.00 0.00 -0.060 NA ATOM 25 C LIG 1 -12.108 -1.912 -1.595 0.00 0.00 +0.178 A ATOM 26 N LIG 1 -11.567 -0.908 -0.824 0.00 0.00 -0.187 NA BRANCH 25 27 ATOM 27 C LIG 1 -12.653 -3.191 -1.010 0.00 0.00 +0.025 C ATOM 28 C LIG 1 -14.177 -3.263 -1.227 0.00 0.00 +0.019 C ATOM 29 C LIG 1 -12.379 -3.269 0.506 0.00 0.00 +0.019 C ATOM 30 C LIG 1 -11.993 -4.414 -1.677 0.00 0.00 +0.019 C ENDBRANCH 25 27 ENDBRANCH 20 22 ENDBRANCH 16 18 ENDBRANCH 11 16 ENDBRANCH 3 14 ENDBRANCH 1 7 BRANCH 1 31 ATOM 31 C LIG 1 0.755 1.296 1.248 0.00 0.00 +0.124 A ATOM 32 N LIG 1 1.397 1.496 0.087 0.00 0.00 -0.238 NA ATOM 33 C LIG 1 2.756 1.514 0.090 0.00 0.00 +0.136 A ATOM 34 C LIG 1 3.570 1.372 1.212 0.00 0.00 +0.048 A ATOM 35 C LIG 1 2.874 1.194 2.410 0.00 0.00 +0.028 A ATOM 36 C LIG 1 1.476 1.167 2.435 0.00 0.00 +0.045 A BRANCH 34 37 ATOM 37 N LIG 1 4.965 1.377 1.200 0.00 0.00 -0.323 N ATOM 38 C LIG 1 5.718 1.140 -0.063 0.00 0.00 +0.084 C ATOM 39 C LIG 1 5.518 -0.304 -0.540 0.00 0.00 +0.029 C ATOM 40 C LIG 1 7.245 1.368 0.172 0.00 0.00 +0.106 C ATOM 41 N LIG 1 7.612 2.732 0.622 0.00 0.00 -0.299 NA ATOM 42 C LIG 1 6.505 3.334 1.398 0.00 0.00 +0.103 C ATOM 43 C LIG 1 5.605 2.324 2.144 0.00 0.00 +0.121 C BRANCH 41 44 ATOM 44 C LIG 1 8.875 2.744 1.386 0.00 0.00 +0.089 C BRANCH 44 45 ATOM 45 C LIG 1 10.147 2.413 0.575 0.00 0.00 +0.050 C BRANCH 45 46 ATOM 46 C LIG 1 10.414 0.954 0.292 0.00 0.00 -0.046 A ATOM 47 C LIG 1 10.635 0.522 -1.019 0.00 0.00 +0.005 A ATOM 48 C LIG 1 10.880 -0.828 -1.300 0.00 0.00 +0.024 A ATOM 49 C LIG 1 10.917 -1.793 -0.284 0.00 0.00 +0.038 A ATOM 50 C LIG 1 10.721 -1.344 1.032 0.00 0.00 +0.024 A ATOM 51 C LIG 1 10.479 0.007 1.318 0.00 0.00 +0.005 A BRANCH 49 52 ATOM 52 N LIG 1 11.165 -3.179 -0.576 0.00 0.00 -0.255 N ATOM 53 C LIG 1 10.800 -3.755 -1.799 0.00 0.00 +0.313 C ATOM 54 O LIG 1 10.264 -3.191 -2.750 0.00 0.00 -0.252 OA ATOM 55 N LIG 1 11.070 -5.098 -1.922 0.00 0.00 -0.240 N ATOM 56 H LIG 1 10.773 -5.515 -2.793 0.00 0.00 +0.159 HD ATOM 57 C LIG 1 11.950 -5.832 -1.177 0.00 0.00 +0.222 C ATOM 58 O LIG 1 12.279 -6.969 -1.502 0.00 0.00 -0.275 OA ATOM 59 C LIG 1 12.549 -5.125 -0.002 0.00 0.00 +0.115 C ATOM 60 C LIG 1 11.578 -4.077 0.499 0.00 0.00 +0.124 C ENDBRANCH 49 52 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 41 44 ENDBRANCH 34 37 ENDBRANCH 1 31 TORSDOF 12