REMARK Name = BDB038051 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.567 -2.435 -0.377 0.00 0.00 -0.297 N ATOM 2 C LIG 1 -1.704 -1.063 -0.881 0.00 0.00 +0.123 C ATOM 3 C LIG 1 -0.932 -0.084 0.030 0.00 0.00 +0.103 C ATOM 4 N LIG 1 0.530 -0.352 0.123 0.00 0.00 -0.299 NA ATOM 5 C LIG 1 0.827 -1.768 -0.204 0.00 0.00 +0.103 C ATOM 6 C LIG 1 -0.265 -2.780 0.213 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -4.947 -3.053 0.679 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -4.814 -4.227 1.407 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -6.129 -5.008 2.192 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -3.545 -4.739 1.495 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -2.468 -4.165 0.926 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -2.660 -3.032 0.229 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -3.875 -2.477 0.091 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -6.237 -2.474 0.535 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -6.750 -2.551 1.409 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 -9.856 2.258 -0.882 0.00 0.00 +0.186 A ATOM 17 C LIG 1 -9.199 2.619 -2.194 0.00 0.00 +0.293 A ATOM 18 O LIG 1 -9.677 3.537 -2.865 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 -8.081 1.889 -2.590 0.00 0.00 -0.308 N ATOM 20 C LIG 1 -7.431 2.249 -3.840 0.00 0.00 +0.152 C ATOM 21 C LIG 1 -7.581 0.796 -1.823 0.00 0.00 +0.052 A ATOM 22 C LIG 1 -8.227 0.448 -0.633 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -7.765 -0.635 0.134 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -6.639 -1.377 -0.250 0.00 0.00 +0.033 A ATOM 25 C LIG 1 -6.016 -1.032 -1.450 0.00 0.00 +0.025 A ATOM 26 C LIG 1 -6.473 0.043 -2.224 0.00 0.00 +0.028 A ATOM 27 C LIG 1 -9.382 1.218 -0.175 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 -10.930 3.056 -0.526 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 -11.580 2.839 0.716 0.00 0.00 +0.324 C BRANCH 29 33 ATOM 30 C LIG 1 -14.198 0.441 -0.658 0.00 0.00 +0.128 C ATOM 31 N LIG 1 -13.212 1.474 -0.472 0.00 0.00 -0.316 N ATOM 32 H LIG 1 -12.998 2.101 -1.243 0.00 0.00 +0.148 HD ATOM 33 C LIG 1 -12.540 1.649 0.718 0.00 0.00 +0.250 C ATOM 34 O LIG 1 -12.702 0.944 1.710 0.00 0.00 -0.272 OA ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 35 ATOM 35 C LIG 1 1.025 0.066 1.444 0.00 0.00 +0.088 C BRANCH 35 36 ATOM 36 C LIG 1 2.560 0.164 1.556 0.00 0.00 +0.006 C ATOM 37 C LIG 1 2.960 0.625 2.967 0.00 0.00 +0.024 C ATOM 38 C LIG 1 4.482 0.637 3.140 0.00 0.00 +0.105 C ATOM 39 N LIG 1 5.167 1.110 1.932 0.00 0.00 -0.330 N ATOM 40 C LIG 1 4.362 1.910 1.001 0.00 0.00 +0.105 C ATOM 41 C LIG 1 3.172 1.093 0.485 0.00 0.00 +0.024 C BRANCH 39 42 ATOM 42 C LIG 1 6.224 0.396 1.379 0.00 0.00 +0.031 A ATOM 43 C LIG 1 7.282 1.093 0.767 0.00 0.00 +0.039 A ATOM 44 C LIG 1 8.388 0.429 0.212 0.00 0.00 +0.074 A ATOM 45 C LIG 1 8.424 -0.962 0.259 0.00 0.00 +0.136 A ATOM 46 F LIG 1 9.454 -1.650 -0.258 0.00 0.00 -0.205 F ATOM 47 C LIG 1 7.389 -1.679 0.847 0.00 0.00 +0.041 A ATOM 48 C LIG 1 6.301 -1.002 1.403 0.00 0.00 +0.026 A BRANCH 44 49 ATOM 49 C LIG 1 9.480 1.251 -0.382 0.00 0.00 +0.247 C ATOM 50 N LIG 1 10.601 0.591 -0.838 0.00 0.00 -0.300 N ATOM 51 H LIG 1 10.561 -0.421 -0.924 0.00 0.00 +0.150 HD ATOM 52 O LIG 1 9.370 2.470 -0.450 0.00 0.00 -0.270 OA BRANCH 50 53 ATOM 53 C LIG 1 11.675 1.302 -1.522 0.00 0.00 +0.160 C ATOM 54 C LIG 1 12.536 0.279 -2.269 0.00 0.00 +0.240 C ATOM 55 O LIG 1 12.133 -0.323 -3.265 0.00 0.00 -0.273 OA ATOM 56 N LIG 1 13.736 -0.062 -1.694 0.00 0.00 -0.255 N ATOM 57 H LIG 1 14.267 -0.777 -2.175 0.00 0.00 +0.158 HD ATOM 58 C LIG 1 14.180 0.260 -0.437 0.00 0.00 +0.219 C ATOM 59 O LIG 1 15.177 -0.278 0.035 0.00 0.00 -0.275 OA ATOM 60 C LIG 1 13.343 1.238 0.349 0.00 0.00 +0.098 C ATOM 61 C LIG 1 12.536 2.137 -0.574 0.00 0.00 +0.041 C ENDBRANCH 50 53 ENDBRANCH 44 49 ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 11