REMARK Name = BDB038192 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.124 0.027 2.522 0.00 0.00 -0.299 N ATOM 2 C LIG 1 -1.369 0.258 1.096 0.00 0.00 +0.110 C ATOM 3 C LIG 1 -0.322 -0.461 0.255 0.00 0.00 +0.050 C ATOM 4 C LIG 1 1.086 -0.088 0.698 0.00 0.00 +0.122 C ATOM 5 C LIG 1 1.268 -0.386 2.182 0.00 0.00 +0.050 C ATOM 6 C LIG 1 0.218 0.345 3.013 0.00 0.00 +0.110 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -4.454 0.843 3.623 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -4.245 1.271 4.925 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -5.510 1.801 5.961 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -2.942 1.269 5.356 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -1.899 0.883 4.592 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -2.165 0.478 3.341 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -3.416 0.458 2.851 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -5.778 0.771 3.115 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -6.314 1.577 3.421 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 -9.823 0.061 -1.419 0.00 0.00 +0.186 A ATOM 17 C LIG 1 -9.096 -1.028 -2.171 0.00 0.00 +0.294 A ATOM 18 O LIG 1 -9.675 -1.577 -3.112 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 -7.796 -1.363 -1.770 0.00 0.00 -0.303 N ATOM 20 C LIG 1 -7.261 -0.865 -0.535 0.00 0.00 +0.053 A ATOM 21 C LIG 1 -7.971 0.113 0.173 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -7.459 0.651 1.370 0.00 0.00 +0.033 A ATOM 23 C LIG 1 -6.234 0.229 1.897 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -5.571 -0.797 1.226 0.00 0.00 +0.025 A ATOM 25 C LIG 1 -6.066 -1.329 0.027 0.00 0.00 +0.028 A ATOM 26 C LIG 1 -9.259 0.586 -0.321 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 -7.024 -2.322 -2.591 0.00 0.00 +0.085 C ATOM 28 C LIG 1 -7.493 -3.761 -2.368 0.00 0.00 +0.030 C ATOM 29 C LIG 1 -6.996 -1.973 -4.088 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 -11.043 0.427 -1.954 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 -11.905 1.298 -1.250 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 -12.547 5.043 -0.976 0.00 0.00 +0.128 C ATOM 33 N LIG 1 -12.671 3.606 -1.017 0.00 0.00 -0.316 N ATOM 34 H LIG 1 -13.525 3.188 -0.673 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 -11.593 2.800 -1.338 0.00 0.00 +0.250 C ATOM 36 O LIG 1 -10.491 3.252 -1.637 0.00 0.00 -0.272 OA ENDBRANCH 31 35 ENDBRANCH 30 31 ENDBRANCH 16 30 ENDBRANCH 14 23 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 37 ATOM 37 O LIG 1 2.021 -0.873 -0.046 0.00 0.00 -0.373 OA BRANCH 37 38 ATOM 38 C LIG 1 2.670 -0.217 -1.160 0.00 0.00 +0.120 C ATOM 39 C LIG 1 4.041 0.448 -0.833 0.00 0.00 +0.041 C ATOM 40 C LIG 1 4.677 -0.808 -1.374 0.00 0.00 +0.007 C ATOM 41 C LIG 1 5.997 -0.753 -2.065 0.00 0.00 +0.113 C ATOM 42 N LIG 1 6.567 -1.324 -0.849 0.00 0.00 -0.328 N ATOM 43 C LIG 1 5.261 -1.798 -0.410 0.00 0.00 +0.113 C ATOM 44 C LIG 1 3.427 -1.175 -2.125 0.00 0.00 +0.041 C BRANCH 42 45 ATOM 45 C LIG 1 7.728 -2.128 -0.919 0.00 0.00 +0.035 A ATOM 46 C LIG 1 8.970 -1.555 -0.692 0.00 0.00 +0.003 A ATOM 47 C LIG 1 9.307 -0.152 -0.317 0.00 0.00 +0.146 C ATOM 48 N LIG 1 10.764 -0.171 -0.261 0.00 0.00 -0.282 N ATOM 49 C LIG 1 11.273 -1.447 -0.470 0.00 0.00 +0.248 C ATOM 50 O LIG 1 12.433 -1.811 -0.425 0.00 0.00 -0.270 OA ATOM 51 C LIG 1 10.134 -2.319 -0.771 0.00 0.00 +0.043 A ATOM 52 C LIG 1 10.128 -3.667 -1.072 0.00 0.00 +0.013 A ATOM 53 C LIG 1 8.889 -4.260 -1.302 0.00 0.00 +0.003 A ATOM 54 C LIG 1 7.704 -3.499 -1.226 0.00 0.00 +0.023 A BRANCH 48 55 ATOM 55 C LIG 1 11.572 0.898 0.320 0.00 0.00 +0.163 C ATOM 56 C LIG 1 11.237 1.099 1.810 0.00 0.00 +0.240 C ATOM 57 O LIG 1 11.084 0.178 2.609 0.00 0.00 -0.273 OA ATOM 58 N LIG 1 11.062 2.397 2.218 0.00 0.00 -0.255 N ATOM 59 H LIG 1 10.864 2.484 3.208 0.00 0.00 +0.158 HD ATOM 60 C LIG 1 10.387 3.320 1.467 0.00 0.00 +0.219 C ATOM 61 O LIG 1 9.743 4.219 2.000 0.00 0.00 -0.275 OA ATOM 62 C LIG 1 10.372 3.103 -0.027 0.00 0.00 +0.098 C ATOM 63 C LIG 1 11.511 2.204 -0.475 0.00 0.00 +0.041 C ENDBRANCH 48 55 ENDBRANCH 42 45 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 11