REMARK Name = BDB038232 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.675 2.368 -3.659 0.00 0.00 -0.297 N ATOM 2 C LIG 1 1.572 2.578 -2.217 0.00 0.00 +0.123 C ATOM 3 C LIG 1 0.509 1.652 -1.579 0.00 0.00 +0.103 C ATOM 4 N LIG 1 -0.805 1.598 -2.265 0.00 0.00 -0.299 NA ATOM 5 C LIG 1 -0.809 2.419 -3.494 0.00 0.00 +0.103 C ATOM 6 C LIG 1 0.421 2.138 -4.385 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.906 0.812 -3.885 0.00 0.00 +0.147 A ATOM 8 C LIG 1 4.988 0.526 -5.241 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 6.361 -0.210 -5.971 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 3.901 0.876 -6.000 0.00 0.00 +0.137 A ATOM 11 N LIG 1 2.802 1.464 -5.494 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 2.783 1.722 -4.176 0.00 0.00 +0.220 A ATOM 13 N LIG 1 3.808 1.404 -3.366 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 5.984 0.425 -3.046 0.00 0.00 -0.298 N ATOM 15 H LIG 1 6.868 0.569 -3.526 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 9.145 -0.065 2.168 0.00 0.00 +0.186 A ATOM 17 C LIG 1 7.969 -0.049 3.117 0.00 0.00 +0.293 A ATOM 18 O LIG 1 8.182 -0.150 4.327 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 6.692 0.075 2.574 0.00 0.00 -0.308 N ATOM 20 C LIG 1 5.557 0.081 3.483 0.00 0.00 +0.152 C ATOM 21 C LIG 1 6.475 0.183 1.169 0.00 0.00 +0.052 A ATOM 22 C LIG 1 7.576 0.174 0.307 0.00 0.00 +0.004 A ATOM 23 C LIG 1 7.387 0.275 -1.082 0.00 0.00 +0.033 A ATOM 24 C LIG 1 6.107 0.400 -1.645 0.00 0.00 +0.033 A ATOM 25 C LIG 1 5.018 0.379 -0.775 0.00 0.00 +0.025 A ATOM 26 C LIG 1 5.195 0.285 0.613 0.00 0.00 +0.028 A ATOM 27 C LIG 1 8.927 0.045 0.847 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 10.379 -0.200 2.773 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 11.538 -0.291 1.955 0.00 0.00 +0.324 C BRANCH 29 33 ATOM 30 C LIG 1 13.590 -1.000 5.083 0.00 0.00 +0.128 C ATOM 31 N LIG 1 12.535 -0.866 4.113 0.00 0.00 -0.316 N ATOM 32 H LIG 1 11.576 -0.754 4.435 0.00 0.00 +0.148 HD ATOM 33 C LIG 1 12.790 -0.498 2.809 0.00 0.00 +0.250 C ATOM 34 O LIG 1 13.920 -0.374 2.344 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 -1.944 1.920 -1.399 0.00 0.00 +0.088 C BRANCH 35 36 ATOM 36 C LIG 1 -2.175 0.901 -0.255 0.00 0.00 +0.006 C ATOM 37 C LIG 1 -3.437 1.259 0.553 0.00 0.00 +0.024 C ATOM 38 C LIG 1 -4.737 0.941 -0.192 0.00 0.00 +0.105 C ATOM 39 N LIG 1 -4.726 -0.465 -0.634 0.00 0.00 -0.328 N ATOM 40 C LIG 1 -3.586 -0.822 -1.492 0.00 0.00 +0.105 C ATOM 41 C LIG 1 -2.285 -0.555 -0.740 0.00 0.00 +0.024 C BRANCH 39 42 ATOM 42 C LIG 1 -6.000 -0.974 -0.963 0.00 0.00 +0.070 A ATOM 43 C LIG 1 -7.006 -1.067 0.024 0.00 0.00 +0.157 A ATOM 44 F LIG 1 -6.715 -0.669 1.277 0.00 0.00 -0.203 F ATOM 45 C LIG 1 -8.276 -1.582 -0.253 0.00 0.00 +0.077 A ATOM 46 C LIG 1 -8.558 -2.016 -1.552 0.00 0.00 +0.061 A ATOM 47 C LIG 1 -7.588 -1.948 -2.552 0.00 0.00 +0.123 A ATOM 48 C LIG 1 -6.321 -1.434 -2.253 0.00 0.00 +0.071 A BRANCH 45 49 ATOM 49 C LIG 1 -9.348 -1.697 0.776 0.00 0.00 +0.248 C ATOM 50 N LIG 1 -9.043 -1.312 2.065 0.00 0.00 -0.300 N ATOM 51 H LIG 1 -8.152 -0.848 2.213 0.00 0.00 +0.150 HD ATOM 52 O LIG 1 -10.452 -2.133 0.464 0.00 0.00 -0.270 OA BRANCH 50 53 ATOM 53 C LIG 1 -10.082 -1.155 3.075 0.00 0.00 +0.160 C ATOM 54 C LIG 1 -10.342 0.345 3.286 0.00 0.00 +0.240 C ATOM 55 O LIG 1 -10.735 1.097 2.396 0.00 0.00 -0.273 OA ATOM 56 N LIG 1 -9.990 0.864 4.509 0.00 0.00 -0.255 N ATOM 57 H LIG 1 -10.140 1.861 4.603 0.00 0.00 +0.158 HD ATOM 58 C LIG 1 -9.046 0.350 5.359 0.00 0.00 +0.219 C ATOM 59 O LIG 1 -8.513 1.052 6.213 0.00 0.00 -0.275 OA ATOM 60 C LIG 1 -8.631 -1.082 5.123 0.00 0.00 +0.098 C ATOM 61 C LIG 1 -9.710 -1.853 4.380 0.00 0.00 +0.041 C ENDBRANCH 50 53 ENDBRANCH 45 49 BRANCH 47 62 ATOM 62 O LIG 1 -7.999 -2.411 -3.772 0.00 0.00 -0.495 OA ATOM 63 C LIG 1 -7.043 -2.419 -4.824 0.00 0.00 +0.277 C ENDBRANCH 47 62 ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 12