REMARK Name = BDB025536 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.771 -0.393 -0.632 0.00 0.00 +0.241 C ATOM 2 N LIG 1 -0.617 -0.301 0.120 0.00 0.00 -0.286 N ATOM 3 C LIG 1 0.480 0.559 -0.308 0.00 0.00 +0.164 C ATOM 4 C LIG 1 1.319 0.734 0.951 0.00 0.00 +0.065 C ATOM 5 C LIG 1 1.172 -0.615 1.656 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -0.258 -1.054 1.317 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -1.908 0.315 -1.633 0.00 0.00 -0.273 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 1.296 -0.115 -1.432 0.00 0.00 +0.234 C ATOM 9 N LIG 1 2.229 0.709 -2.022 0.00 0.00 -0.302 N ATOM 10 H LIG 1 2.097 1.710 -1.951 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 1.150 -1.290 -1.768 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 3.094 0.231 -3.108 0.00 0.00 +0.163 C BRANCH 12 13 ATOM 13 C LIG 1 2.312 0.365 -4.426 0.00 0.00 +0.231 C ATOM 14 O LIG 1 2.504 1.248 -5.256 0.00 0.00 -0.274 OA ATOM 15 N LIG 1 1.321 -0.561 -4.602 0.00 0.00 -0.328 N ATOM 16 H LIG 1 0.690 -0.435 -5.381 0.00 0.00 +0.145 HD ATOM 17 H LIG 1 0.997 -1.115 -3.810 0.00 0.00 +0.145 HD ENDBRANCH 12 13 BRANCH 12 18 ATOM 18 C LIG 1 4.403 1.034 -3.177 0.00 0.00 +0.067 C BRANCH 18 19 ATOM 19 C LIG 1 5.261 0.845 -1.946 0.00 0.00 -0.045 A ATOM 20 C LIG 1 6.007 -0.327 -1.774 0.00 0.00 +0.004 A ATOM 21 C LIG 1 6.773 -0.516 -0.620 0.00 0.00 +0.009 A ATOM 22 C LIG 1 6.810 0.456 0.391 0.00 0.00 -0.018 A ATOM 23 C LIG 1 6.063 1.629 0.208 0.00 0.00 +0.009 A ATOM 24 C LIG 1 5.300 1.825 -0.947 0.00 0.00 +0.004 A BRANCH 22 25 ATOM 25 C LIG 1 7.609 0.252 1.608 0.00 0.00 -0.018 A ATOM 26 C LIG 1 7.007 0.257 2.877 0.00 0.00 +0.008 A ATOM 27 C LIG 1 7.766 0.067 4.034 0.00 0.00 +0.001 A ATOM 28 C LIG 1 9.142 -0.129 3.940 0.00 0.00 +0.000 A ATOM 29 C LIG 1 9.758 -0.139 2.691 0.00 0.00 +0.001 A ATOM 30 C LIG 1 8.997 0.049 1.534 0.00 0.00 +0.008 A ENDBRANCH 22 25 ENDBRANCH 18 19 ENDBRANCH 12 18 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 5 31 ATOM 31 O LIG 1 1.398 -0.479 3.049 0.00 0.00 -0.390 OA ATOM 32 H LIG 1 0.699 0.083 3.427 0.00 0.00 +0.210 HD ENDBRANCH 5 31 BRANCH 1 33 ATOM 33 C LIG 1 -2.871 -1.351 -0.149 0.00 0.00 +0.200 C BRANCH 33 34 ATOM 34 N LIG 1 -3.655 -0.675 0.875 0.00 0.00 -0.239 N ATOM 35 N LIG 1 -3.828 -1.258 2.078 0.00 0.00 -0.065 NA ATOM 36 N LIG 1 -4.565 -0.442 2.817 0.00 0.00 -0.134 NA ATOM 37 C LIG 1 -4.847 0.677 2.074 0.00 0.00 +0.087 A ATOM 38 C LIG 1 -4.232 0.560 0.846 0.00 0.00 +0.134 A BRANCH 37 39 ATOM 39 C LIG 1 -5.675 1.776 2.630 0.00 0.00 +0.094 C BRANCH 39 40 ATOM 40 C LIG 1 -7.012 1.688 1.934 0.00 0.00 -0.041 A ATOM 41 C LIG 1 -7.331 2.565 0.885 0.00 0.00 +0.004 A ATOM 42 C LIG 1 -8.565 2.477 0.238 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -9.492 1.513 0.629 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -9.187 0.634 1.667 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -7.955 0.721 2.317 0.00 0.00 +0.004 A ENDBRANCH 39 40 ENDBRANCH 37 39 ENDBRANCH 33 34 BRANCH 33 47 ATOM 46 C LIG 1 -4.646 -1.047 -2.048 0.00 0.00 +0.013 C ATOM 47 C LIG 1 -3.730 -2.020 -1.282 0.00 0.00 -0.007 C ATOM 48 C LIG 1 -4.630 -3.116 -0.663 0.00 0.00 +0.013 C ATOM 49 C LIG 1 -2.793 -2.716 -2.295 0.00 0.00 +0.013 C ENDBRANCH 33 47 ENDBRANCH 1 33 TORSDOF 12