REMARK Name = BDB020255 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.765 -0.531 0.102 0.00 0.00 +0.408 C ATOM 2 N LIG 1 3.438 -0.914 0.151 0.00 0.00 -0.263 N ATOM 3 C LIG 1 2.533 -0.285 1.109 0.00 0.00 +0.143 C ATOM 4 C LIG 1 1.122 -0.039 0.536 0.00 0.00 +0.179 C ATOM 5 N LIG 1 0.537 -1.258 -0.069 0.00 0.00 -0.286 N ATOM 6 C LIG 1 -0.822 -1.553 -0.093 0.00 0.00 +0.233 C ATOM 7 O LIG 1 -1.206 -2.717 -0.261 0.00 0.00 -0.274 OA ATOM 8 C LIG 1 1.466 -2.354 -0.370 0.00 0.00 +0.127 C ATOM 9 C LIG 1 2.857 -1.872 -0.792 0.00 0.00 +0.130 C ATOM 10 O LIG 1 5.256 0.294 0.867 0.00 0.00 -0.226 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 1.202 1.121 -0.478 0.00 0.00 +0.235 C ATOM 12 N LIG 1 1.222 2.376 0.090 0.00 0.00 -0.309 N ATOM 13 H LIG 1 1.420 2.480 1.077 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 1.259 0.950 -1.693 0.00 0.00 -0.274 OA BRANCH 12 15 ATOM 15 C LIG 1 1.427 3.544 -0.738 0.00 0.00 +0.146 C BRANCH 15 16 ATOM 16 C LIG 1 1.109 4.753 0.077 0.00 0.00 +0.007 A ATOM 17 S LIG 1 2.306 5.464 1.076 0.00 0.00 -0.100 S ATOM 18 C LIG 1 1.226 6.671 1.623 0.00 0.00 +0.045 A ATOM 19 C LIG 1 -0.021 6.543 1.054 0.00 0.00 +0.008 A ATOM 20 C LIG 1 -0.092 5.429 0.170 0.00 0.00 +0.013 A ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 4 11 BRANCH 1 21 ATOM 21 O LIG 1 5.464 -1.182 -0.910 0.00 0.00 -0.410 OA BRANCH 21 23 ATOM 22 C LIG 1 7.776 -1.490 -0.208 0.00 0.00 +0.094 A ATOM 23 C LIG 1 6.815 -0.821 -0.976 0.00 0.00 +0.151 A ATOM 24 C LIG 1 7.178 0.181 -1.881 0.00 0.00 +0.048 A ATOM 25 C LIG 1 8.521 0.540 -2.000 0.00 0.00 +0.004 A ATOM 26 C LIG 1 9.491 -0.107 -1.228 0.00 0.00 +0.001 A ATOM 27 C LIG 1 9.121 -1.121 -0.337 0.00 0.00 +0.022 A BRANCH 22 29 ATOM 28 N LIG 1 7.110 -3.406 1.411 0.00 0.00 -0.191 NA ATOM 29 C LIG 1 7.409 -2.546 0.691 0.00 0.00 +0.103 C ENDBRANCH 22 29 ENDBRANCH 21 23 ENDBRANCH 1 21 BRANCH 6 30 ATOM 30 C LIG 1 -1.861 -0.406 0.087 0.00 0.00 +0.141 C BRANCH 30 31 ATOM 31 N LIG 1 -3.075 -0.911 0.765 0.00 0.00 -0.303 NA ATOM 32 H LIG 1 -3.339 -1.770 0.272 0.00 0.00 +0.123 HD BRANCH 31 33 ATOM 33 C LIG 1 -2.878 -1.245 2.187 0.00 0.00 +0.054 C ATOM 34 C LIG 1 -4.082 -2.072 2.694 0.00 0.00 +0.019 C ATOM 35 C LIG 1 -5.188 -1.190 3.265 0.00 0.00 +0.002 C ATOM 36 C LIG 1 -4.697 -0.385 4.472 0.00 0.00 +0.000 C ATOM 37 C LIG 1 -3.191 -0.113 4.448 0.00 0.00 +0.002 C ATOM 38 C LIG 1 -2.675 0.040 3.021 0.00 0.00 +0.019 C ENDBRANCH 31 33 ENDBRANCH 30 31 BRANCH 30 39 ATOM 39 C LIG 1 -2.177 0.306 -1.249 0.00 0.00 +0.031 C BRANCH 39 40 ATOM 40 C LIG 1 -3.147 -0.303 -2.288 0.00 0.00 -0.009 C ATOM 41 C LIG 1 -4.635 -0.075 -1.948 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -5.575 -1.081 -2.618 0.00 0.00 +0.000 C ATOM 43 C LIG 1 -5.059 -1.521 -3.980 0.00 0.00 +0.000 C ATOM 44 C LIG 1 -3.685 -2.189 -3.889 0.00 0.00 +0.000 C ATOM 45 C LIG 1 -2.870 -1.757 -2.666 0.00 0.00 +0.003 C ENDBRANCH 39 40 ENDBRANCH 30 39 ENDBRANCH 6 30 TORSDOF 11