REMARK Name = BDB001599 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.571 0.478 -0.819 0.00 0.00 +0.162 C ATOM 2 C LIG 1 -3.311 1.756 -0.367 0.00 0.00 +0.020 C ATOM 3 C LIG 1 -2.782 3.022 -1.070 0.00 0.00 +0.008 C ATOM 4 C LIG 1 -2.269 2.807 -2.493 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -0.833 2.284 -2.609 0.00 0.00 +0.077 C ATOM 6 C LIG 1 0.261 3.259 -2.113 0.00 0.00 +0.025 C ATOM 7 C LIG 1 1.395 2.365 -1.580 0.00 0.00 +0.034 C ATOM 8 C LIG 1 1.003 0.968 -2.048 0.00 0.00 +0.162 C ATOM 9 N LIG 1 -0.463 1.010 -1.999 0.00 0.00 -0.285 N ATOM 10 C LIG 1 -1.048 0.656 -0.776 0.00 0.00 +0.237 C ATOM 11 O LIG 1 -0.406 0.435 0.253 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 -4.080 -1.389 -0.166 0.00 0.00 +0.230 C ATOM 13 N LIG 1 -2.897 -0.699 -0.017 0.00 0.00 -0.302 N ATOM 14 H LIG 1 -2.128 -1.130 0.488 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -4.985 -1.009 -0.903 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 C LIG 1 -4.161 -2.651 0.724 0.00 0.00 +0.137 C BRANCH 16 17 ATOM 17 N LIG 1 -4.166 -2.237 2.144 0.00 0.00 -0.320 NA ATOM 18 H LIG 1 -3.399 -1.583 2.302 0.00 0.00 +0.119 HD ATOM 19 H LIG 1 -5.020 -1.705 2.319 0.00 0.00 +0.119 HD ENDBRANCH 16 17 BRANCH 16 21 ATOM 20 C LIG 1 -5.461 -4.803 1.156 0.00 0.00 +0.006 C ATOM 21 C LIG 1 -5.404 -3.487 0.392 0.00 0.00 +0.024 C ENDBRANCH 16 21 ENDBRANCH 12 16 ENDBRANCH 1 13 BRANCH 8 22 ATOM 22 C LIG 1 1.685 -0.276 -1.431 0.00 0.00 +0.234 C ATOM 23 N LIG 1 2.916 -0.049 -0.858 0.00 0.00 -0.303 N ATOM 24 H LIG 1 3.187 0.893 -0.624 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 1.194 -1.400 -1.534 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 3.626 -1.097 -0.138 0.00 0.00 +0.134 C BRANCH 26 27 ATOM 27 C LIG 1 3.834 -0.638 1.305 0.00 0.00 -0.023 A ATOM 28 C LIG 1 2.715 -0.582 2.157 0.00 0.00 +0.006 A ATOM 29 C LIG 1 2.835 -0.140 3.476 0.00 0.00 +0.000 A ATOM 30 C LIG 1 4.076 0.257 3.965 0.00 0.00 +0.000 A ATOM 31 C LIG 1 5.194 0.217 3.135 0.00 0.00 +0.000 A ATOM 32 C LIG 1 5.075 -0.222 1.813 0.00 0.00 +0.006 A ENDBRANCH 26 27 BRANCH 26 33 ATOM 33 C LIG 1 4.891 -1.528 -0.877 0.00 0.00 -0.023 A ATOM 34 C LIG 1 5.622 -0.654 -1.700 0.00 0.00 +0.006 A ATOM 35 C LIG 1 6.789 -1.083 -2.338 0.00 0.00 +0.000 A ATOM 36 C LIG 1 7.245 -2.387 -2.160 0.00 0.00 +0.000 A ATOM 37 C LIG 1 6.537 -3.265 -1.343 0.00 0.00 +0.000 A ATOM 38 C LIG 1 5.370 -2.839 -0.705 0.00 0.00 +0.006 A ENDBRANCH 26 33 ENDBRANCH 23 26 ENDBRANCH 8 22 BRANCH 2 39 ATOM 39 C LIG 1 -3.319 1.935 1.177 0.00 0.00 +0.033 C BRANCH 39 40 ATOM 40 C LIG 1 -4.226 3.059 1.675 0.00 0.00 +0.156 C BRANCH 40 41 ATOM 41 O LIG 1 -3.632 4.327 1.437 0.00 0.00 -0.395 OA ATOM 42 H LIG 1 -4.238 4.996 1.801 0.00 0.00 +0.209 HD ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 2 39 TORSDOF 11