REMARK Name = BDB038290 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.703 -3.382 0.123 0.00 0.00 -0.299 N ATOM 2 C LIG 1 3.382 -2.338 -0.635 0.00 0.00 +0.110 C ATOM 3 C LIG 1 2.362 -1.468 -1.380 0.00 0.00 +0.050 C ATOM 4 C LIG 1 1.097 -1.307 -0.542 0.00 0.00 +0.122 C ATOM 5 C LIG 1 0.418 -2.659 -0.305 0.00 0.00 +0.050 C ATOM 6 C LIG 1 1.405 -3.832 -0.350 0.00 0.00 +0.110 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 5.449 -4.601 2.083 0.00 0.00 +0.147 A ATOM 8 C LIG 1 4.859 -5.646 2.786 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 5.702 -6.612 3.937 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 3.540 -5.898 2.500 0.00 0.00 +0.137 A ATOM 11 N LIG 1 2.824 -5.186 1.611 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 3.442 -4.175 0.977 0.00 0.00 +0.220 A ATOM 13 N LIG 1 4.735 -3.871 1.196 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 6.808 -4.287 2.359 0.00 0.00 -0.298 N ATOM 15 H LIG 1 7.317 -5.137 2.580 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 8.320 1.077 -0.257 0.00 0.00 +0.186 A ATOM 17 C LIG 1 9.817 0.941 -0.117 0.00 0.00 +0.294 A ATOM 18 O LIG 1 10.534 1.835 -0.575 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 10.336 -0.197 0.525 0.00 0.00 -0.303 N ATOM 20 C LIG 1 9.467 -1.241 0.987 0.00 0.00 +0.053 A ATOM 21 C LIG 1 8.079 -1.091 0.845 0.00 0.00 +0.004 A ATOM 22 C LIG 1 7.187 -2.086 1.295 0.00 0.00 +0.033 A ATOM 23 C LIG 1 7.646 -3.275 1.858 0.00 0.00 +0.033 A ATOM 24 C LIG 1 9.027 -3.413 2.016 0.00 0.00 +0.025 A ATOM 25 C LIG 1 9.922 -2.422 1.581 0.00 0.00 +0.028 A ATOM 26 C LIG 1 7.527 0.107 0.220 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 11.807 -0.243 0.683 0.00 0.00 +0.085 C ATOM 28 C LIG 1 12.285 -0.239 2.139 0.00 0.00 +0.030 C ATOM 29 C LIG 1 12.491 -1.294 -0.196 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 7.885 2.231 -0.886 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 6.496 2.420 -1.094 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 4.394 5.239 -2.535 0.00 0.00 +0.128 C ATOM 33 N LIG 1 4.850 4.040 -1.867 0.00 0.00 -0.316 N ATOM 34 H LIG 1 4.172 3.328 -1.632 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 6.201 3.741 -1.808 0.00 0.00 +0.250 C ATOM 36 O LIG 1 7.061 4.473 -2.286 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 0.201 -0.417 -1.215 0.00 0.00 -0.371 OA BRANCH 37 38 ATOM 38 C LIG 1 -0.671 0.372 -0.364 0.00 0.00 +0.147 C ATOM 39 C LIG 1 -1.720 1.251 -1.088 0.00 0.00 +0.117 C ATOM 40 N LIG 1 -2.685 0.919 -0.000 0.00 0.00 -0.294 NA ATOM 41 C LIG 1 -1.911 -0.329 0.240 0.00 0.00 +0.117 C BRANCH 40 42 ATOM 42 C LIG 1 -4.020 0.610 -0.552 0.00 0.00 +0.060 C ATOM 43 C LIG 1 -4.731 1.884 -1.038 0.00 0.00 +0.038 C ATOM 44 C LIG 1 -6.064 1.534 -1.715 0.00 0.00 +0.106 C ATOM 45 N LIG 1 -6.591 0.257 -1.203 0.00 0.00 -0.329 N ATOM 46 C LIG 1 -6.399 0.057 0.235 0.00 0.00 +0.106 C ATOM 47 C LIG 1 -4.898 -0.068 0.525 0.00 0.00 +0.038 C BRANCH 45 48 ATOM 48 C LIG 1 -7.847 -0.076 -1.715 0.00 0.00 +0.043 A ATOM 49 C LIG 1 -9.079 0.452 -1.346 0.00 0.00 +0.070 A ATOM 50 C LIG 1 -9.478 1.507 -0.398 0.00 0.00 +0.256 C ATOM 51 N LIG 1 -10.847 1.572 -0.418 0.00 0.00 -0.222 N ATOM 52 C LIG 1 -11.373 0.733 -1.353 0.00 0.00 +0.255 C ATOM 53 O LIG 1 -12.537 0.579 -1.671 0.00 0.00 -0.270 OA ATOM 54 O LIG 1 -8.725 2.211 0.248 0.00 0.00 -0.269 OA ATOM 55 C LIG 1 -10.256 0.001 -1.937 0.00 0.00 +0.051 A ATOM 56 C LIG 1 -10.291 -0.974 -2.917 0.00 0.00 +0.014 A ATOM 57 C LIG 1 -9.072 -1.508 -3.317 0.00 0.00 +0.003 A ATOM 58 C LIG 1 -7.875 -1.063 -2.725 0.00 0.00 +0.024 A BRANCH 51 59 ATOM 59 C LIG 1 -11.649 2.564 0.284 0.00 0.00 +0.171 C ATOM 60 C LIG 1 -11.480 3.933 -0.382 0.00 0.00 +0.240 C ATOM 61 O LIG 1 -11.096 4.091 -1.539 0.00 0.00 -0.273 OA ATOM 62 N LIG 1 -11.856 5.016 0.385 0.00 0.00 -0.255 N ATOM 63 H LIG 1 -11.750 5.923 -0.052 0.00 0.00 +0.158 HD ATOM 64 C LIG 1 -12.175 5.029 1.721 0.00 0.00 +0.219 C ATOM 65 O LIG 1 -12.392 6.084 2.314 0.00 0.00 -0.275 OA ATOM 66 C LIG 1 -12.296 3.683 2.401 0.00 0.00 +0.098 C ATOM 67 C LIG 1 -11.350 2.669 1.778 0.00 0.00 +0.041 C ENDBRANCH 51 59 ENDBRANCH 45 48 ENDBRANCH 40 42 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 12