REMARK Name = BDB039165 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.000 0.697 0.748 0.00 0.00 +0.403 C ATOM 2 N LIG 1 5.109 0.084 -0.114 0.00 0.00 -0.263 N ATOM 3 C LIG 1 3.711 0.494 -0.033 0.00 0.00 +0.148 C ATOM 4 C LIG 1 2.750 -0.416 -0.755 0.00 0.00 +0.001 A ATOM 5 C LIG 1 3.196 -1.511 -1.532 0.00 0.00 -0.039 A ATOM 6 C LIG 1 2.280 -2.339 -2.196 0.00 0.00 +0.006 A ATOM 7 C LIG 1 0.903 -2.108 -2.127 0.00 0.00 +0.028 A ATOM 8 C LIG 1 0.473 -1.024 -1.355 0.00 0.00 +0.069 A ATOM 9 N LIG 1 -0.774 -0.524 -1.039 0.00 0.00 -0.325 N ATOM 10 C LIG 1 -0.592 0.655 -0.340 0.00 0.00 +0.114 A ATOM 11 N LIG 1 0.688 0.839 -0.079 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 4.671 -1.819 -1.609 0.00 0.00 +0.054 C ATOM 13 C LIG 1 1.361 -0.178 -0.702 0.00 0.00 +0.094 A ATOM 14 C LIG 1 5.525 -0.582 -1.341 0.00 0.00 +0.116 C ATOM 15 O LIG 1 5.668 1.437 1.667 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -1.689 1.606 0.057 0.00 0.00 +0.055 C ATOM 17 C LIG 1 -1.958 2.624 -1.069 0.00 0.00 +0.012 C ATOM 18 C LIG 1 -2.525 3.955 -0.566 0.00 0.00 +0.015 C ATOM 19 C LIG 1 -3.370 3.783 0.699 0.00 0.00 +0.098 C ATOM 20 C LIG 1 -2.541 3.183 1.845 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -1.360 2.334 1.367 0.00 0.00 +0.012 C BRANCH 19 22 ATOM 22 C LIG 1 -3.987 5.098 1.123 0.00 0.00 +0.308 C ATOM 23 O LIG 1 -3.815 6.194 0.618 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 -4.833 4.955 2.164 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 -5.158 5.865 2.328 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 10 16 BRANCH 1 27 ATOM 26 C LIG 1 8.246 0.997 1.343 0.00 0.00 +0.282 C ATOM 27 O LIG 1 7.297 0.386 0.469 0.00 0.00 -0.454 OA ENDBRANCH 1 27 BRANCH 9 28 ATOM 28 C LIG 1 -2.038 -1.121 -1.437 0.00 0.00 +0.150 C BRANCH 28 29 ATOM 29 C LIG 1 -2.601 -2.209 -0.484 0.00 0.00 +0.123 C BRANCH 29 30 ATOM 30 C LIG 1 -2.999 -1.687 0.888 0.00 0.00 -0.026 A ATOM 31 C LIG 1 -2.057 -1.459 1.905 0.00 0.00 +0.005 A ATOM 32 C LIG 1 -2.456 -0.963 3.149 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -3.797 -0.685 3.394 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -4.744 -0.904 2.397 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -4.349 -1.402 1.154 0.00 0.00 +0.005 A ENDBRANCH 29 30 BRANCH 29 36 ATOM 36 N LIG 1 -1.766 -3.399 -0.366 0.00 0.00 -0.307 N ATOM 37 H LIG 1 -1.123 -3.465 0.412 0.00 0.00 +0.149 HD ATOM 38 C LIG 1 -1.695 -4.334 -1.367 0.00 0.00 +0.210 C ATOM 39 O LIG 1 -2.306 -4.231 -2.426 0.00 0.00 -0.276 OA ATOM 40 C LIG 1 -0.779 -5.492 -1.077 0.00 0.00 +0.109 C ENDBRANCH 29 36 ENDBRANCH 28 29 ENDBRANCH 9 28 TORSDOF 8