REMARK Name = BDB011545 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.235 0.058 0.462 0.00 0.00 +0.200 C ATOM 2 C LIG 1 -3.018 -0.806 -0.778 0.00 0.00 +0.200 C ATOM 3 C LIG 1 -4.297 -1.049 -1.582 0.00 0.00 +0.054 C ATOM 4 O LIG 1 -2.573 -2.097 -0.383 0.00 0.00 -0.485 OA ATOM 5 C LIG 1 -1.474 -2.235 0.418 0.00 0.00 +0.142 A ATOM 6 C LIG 1 -0.625 -1.262 0.987 0.00 0.00 +0.079 A ATOM 7 C LIG 1 0.460 -1.760 1.750 0.00 0.00 +0.027 A ATOM 8 C LIG 1 0.700 -3.125 1.946 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -0.149 -4.055 1.385 0.00 0.00 +0.004 A ATOM 10 N LIG 1 -0.762 0.178 0.858 0.00 0.00 -0.262 N ATOM 11 C LIG 1 -1.225 -3.609 0.629 0.00 0.00 +0.047 A ATOM 12 C LIG 1 -1.947 0.862 0.582 0.00 0.00 +0.244 C ATOM 13 O LIG 1 -1.969 2.087 0.395 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 15 ATOM 14 C LIG 1 -5.032 1.439 1.469 0.00 0.00 +0.230 C ATOM 15 N LIG 1 -4.353 0.995 0.353 0.00 0.00 -0.300 N ATOM 16 H LIG 1 -4.357 1.659 -0.417 0.00 0.00 +0.150 HD ATOM 17 O LIG 1 -4.883 0.948 2.584 0.00 0.00 -0.274 OA BRANCH 14 18 ATOM 18 C LIG 1 -5.933 2.666 1.190 0.00 0.00 +0.137 C ATOM 19 C LIG 1 -6.971 2.877 2.292 0.00 0.00 +0.034 C BRANCH 18 21 ATOM 20 C LIG 1 -7.498 1.568 -0.364 0.00 0.00 +0.101 C ATOM 21 N LIG 1 -6.508 2.628 -0.185 0.00 0.00 -0.309 NA ATOM 22 H LIG 1 -6.968 3.521 -0.362 0.00 0.00 +0.122 HD ENDBRANCH 18 21 ENDBRANCH 14 18 ENDBRANCH 1 15 BRANCH 10 23 ATOM 23 C LIG 1 0.431 1.034 1.035 0.00 0.00 +0.149 C BRANCH 23 24 ATOM 24 C LIG 1 1.513 0.802 -0.010 0.00 0.00 -0.021 A ATOM 25 C LIG 1 2.873 0.545 0.314 0.00 0.00 +0.006 A ATOM 26 C LIG 1 3.585 0.461 1.544 0.00 0.00 +0.047 A ATOM 27 C LIG 1 4.902 0.169 1.262 0.00 0.00 +0.126 A ATOM 28 N LIG 1 5.032 0.031 -0.107 0.00 0.00 -0.299 N ATOM 29 C LIG 1 3.805 0.313 -0.708 0.00 0.00 +0.055 A ATOM 30 C LIG 1 3.425 0.324 -2.063 0.00 0.00 +0.027 A ATOM 31 C LIG 1 2.100 0.620 -2.380 0.00 0.00 +0.002 A ATOM 32 C LIG 1 1.166 0.862 -1.377 0.00 0.00 +0.006 A BRANCH 28 33 ATOM 33 C LIG 1 6.233 -0.290 -0.802 0.00 0.00 +0.065 A ATOM 34 C LIG 1 6.940 -1.478 -0.537 0.00 0.00 +0.076 A ATOM 35 C LIG 1 8.140 -1.721 -1.221 0.00 0.00 +0.021 A ATOM 36 C LIG 1 8.622 -0.804 -2.159 0.00 0.00 +0.001 A ATOM 37 C LIG 1 7.904 0.360 -2.431 0.00 0.00 +0.002 A ATOM 38 C LIG 1 6.708 0.619 -1.761 0.00 0.00 +0.027 A BRANCH 34 39 ATOM 39 C LIG 1 6.435 -2.501 0.336 0.00 0.00 +0.101 C ATOM 40 N LIG 1 6.006 -3.324 1.030 0.00 0.00 -0.191 NA ENDBRANCH 34 39 ENDBRANCH 28 33 BRANCH 27 41 ATOM 41 C LIG 1 5.965 0.102 2.207 0.00 0.00 +0.118 C ATOM 42 N LIG 1 6.845 0.058 2.962 0.00 0.00 -0.189 NA ENDBRANCH 27 41 ENDBRANCH 23 24 ENDBRANCH 10 23 TORSDOF 8