REMARK Name = BDB019453 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.177 -0.788 -1.608 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -0.899 -1.291 -1.749 0.00 0.00 -0.286 N ATOM 3 C LIG 1 0.095 -1.531 -0.702 0.00 0.00 +0.164 C ATOM 4 C LIG 1 1.129 -2.422 -1.383 0.00 0.00 +0.065 C ATOM 5 C LIG 1 1.126 -1.912 -2.824 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -0.343 -1.552 -3.065 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -2.885 -0.593 -2.600 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 0.766 -0.219 -0.241 0.00 0.00 +0.234 C ATOM 9 N LIG 1 1.395 -0.314 0.981 0.00 0.00 -0.310 N ATOM 10 H LIG 1 1.463 -1.207 1.450 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 0.770 0.802 -0.924 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 2.136 0.792 1.545 0.00 0.00 +0.139 C BRANCH 12 13 ATOM 13 C LIG 1 3.615 0.599 1.331 0.00 0.00 -0.030 A ATOM 14 C LIG 1 4.423 0.062 2.339 0.00 0.00 +0.006 A ATOM 15 C LIG 1 5.793 -0.126 2.127 0.00 0.00 +0.009 A ATOM 16 C LIG 1 6.383 0.212 0.901 0.00 0.00 -0.013 A ATOM 17 C LIG 1 5.568 0.737 -0.111 0.00 0.00 +0.009 A ATOM 18 C LIG 1 4.199 0.927 0.101 0.00 0.00 +0.006 A BRANCH 16 19 ATOM 19 C LIG 1 7.803 0.027 0.668 0.00 0.00 +0.041 A ATOM 20 C LIG 1 8.782 0.032 1.635 0.00 0.00 +0.238 A ATOM 21 O LIG 1 9.999 -0.151 1.066 0.00 0.00 -0.362 OA ATOM 22 N LIG 1 9.850 -0.280 -0.306 0.00 0.00 -0.086 NA ATOM 23 C LIG 1 8.537 -0.171 -0.525 0.00 0.00 +0.165 A ENDBRANCH 16 19 ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 5 24 ATOM 24 O LIG 1 1.598 -2.928 -3.692 0.00 0.00 -0.390 OA ATOM 25 H LIG 1 1.554 -2.581 -4.601 0.00 0.00 +0.210 HD ENDBRANCH 5 24 BRANCH 1 26 ATOM 26 C LIG 1 -2.714 -0.566 -0.166 0.00 0.00 +0.165 C BRANCH 26 27 ATOM 27 N LIG 1 -3.543 0.629 0.016 0.00 0.00 -0.281 N ATOM 28 C LIG 1 -3.521 1.398 1.169 0.00 0.00 +0.248 C ATOM 29 O LIG 1 -2.860 1.226 2.176 0.00 0.00 -0.270 OA ATOM 30 C LIG 1 -4.474 2.494 0.967 0.00 0.00 +0.042 A ATOM 31 C LIG 1 -5.013 2.372 -0.313 0.00 0.00 -0.018 A ATOM 32 C LIG 1 -5.950 3.284 -0.765 0.00 0.00 +0.006 A ATOM 33 C LIG 1 -6.336 4.314 0.100 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -5.784 4.425 1.390 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -4.837 3.503 1.838 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -4.406 1.199 -1.014 0.00 0.00 +0.144 C ENDBRANCH 26 27 BRANCH 26 38 ATOM 37 C LIG 1 -3.462 -1.935 1.869 0.00 0.00 +0.009 C ATOM 38 C LIG 1 -3.375 -1.881 0.341 0.00 0.00 +0.012 C ATOM 39 C LIG 1 -4.757 -2.149 -0.260 0.00 0.00 +0.009 C ENDBRANCH 26 38 ENDBRANCH 1 26 TORSDOF 8