REMARK Name = BDB019780 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.100 0.851 0.114 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -0.017 -0.513 -0.196 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -1.132 -1.202 -0.700 0.00 0.00 -0.017 A ATOM 4 C LIG 1 -2.333 -0.501 -0.891 0.00 0.00 +0.013 A ATOM 5 C LIG 1 -2.436 0.863 -0.579 0.00 0.00 -0.029 A ATOM 6 C LIG 1 -1.315 1.527 -0.062 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -1.043 -2.633 -1.018 0.00 0.00 -0.015 A ATOM 8 C LIG 1 -1.469 -3.634 -0.113 0.00 0.00 -0.040 A ATOM 9 C LIG 1 -2.044 -3.286 1.235 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -1.365 -4.985 -0.482 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -0.840 -5.336 -1.720 0.00 0.00 +0.124 A ATOM 12 F LIG 1 -0.745 -6.630 -2.054 0.00 0.00 -0.205 F ATOM 13 C LIG 1 -0.412 -4.367 -2.615 0.00 0.00 +0.039 A ATOM 14 C LIG 1 -0.514 -3.021 -2.265 0.00 0.00 +0.011 A ENDBRANCH 3 7 BRANCH 1 17 ATOM 15 N LIG 1 2.307 1.107 0.405 0.00 0.00 -0.306 N ATOM 16 H LIG 1 2.461 0.350 -0.252 0.00 0.00 +0.149 HD ATOM 17 C LIG 1 1.059 1.616 0.657 0.00 0.00 +0.244 C ATOM 18 O LIG 1 0.880 2.662 1.271 0.00 0.00 -0.270 OA BRANCH 15 19 ATOM 19 C LIG 1 3.506 1.806 0.814 0.00 0.00 +0.160 C BRANCH 19 22 ATOM 20 C LIG 1 7.138 0.778 0.482 0.00 0.00 +0.123 A ATOM 21 C LIG 1 5.995 1.473 0.872 0.00 0.00 +0.070 A ATOM 22 C LIG 1 4.754 1.050 0.409 0.00 0.00 +0.062 A ATOM 23 N LIG 1 4.611 -0.017 -0.424 0.00 0.00 -0.258 NA ATOM 24 C LIG 1 5.737 -0.671 -0.784 0.00 0.00 +0.114 A ATOM 25 C LIG 1 7.008 -0.318 -0.363 0.00 0.00 +0.065 A BRANCH 20 27 ATOM 26 C LIG 1 9.504 0.587 0.631 0.00 0.00 +0.277 C ATOM 27 O LIG 1 8.308 1.269 0.991 0.00 0.00 -0.495 OA ENDBRANCH 20 27 ENDBRANCH 19 22 ENDBRANCH 15 19 ENDBRANCH 1 17 BRANCH 5 28 ATOM 28 C LIG 1 -3.747 1.592 -0.747 0.00 0.00 +0.139 C BRANCH 28 29 ATOM 29 N LIG 1 -4.497 1.522 0.490 0.00 0.00 -0.313 N ATOM 30 H LIG 1 -4.465 0.597 0.909 0.00 0.00 +0.149 HD BRANCH 29 31 ATOM 31 C LIG 1 -5.745 2.024 0.596 0.00 0.00 +0.176 C ATOM 32 N LIG 1 -5.988 3.236 0.034 0.00 0.00 -0.316 N ATOM 33 H LIG 1 -5.231 3.893 0.177 0.00 0.00 +0.149 HD ATOM 34 C LIG 1 -7.274 3.675 0.536 0.00 0.00 +0.127 C ATOM 35 C LIG 1 -7.860 2.365 1.072 0.00 0.00 +0.163 C ATOM 36 N LIG 1 -6.711 1.431 1.233 0.00 0.00 -0.255 NA ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 5 28 TORSDOF 8