REMARK Name = BDB051328 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.021 1.998 -0.695 0.00 0.00 +0.130 A ATOM 2 N LIG 1 2.436 3.105 -0.053 0.00 0.00 -0.200 NA ATOM 3 C LIG 1 1.651 4.186 -0.079 0.00 0.00 +0.217 A ATOM 4 N LIG 1 0.453 4.250 -0.649 0.00 0.00 -0.179 NA ATOM 5 C LIG 1 0.043 3.122 -1.245 0.00 0.00 +0.227 A ATOM 6 C LIG 1 0.790 1.970 -1.316 0.00 0.00 +0.111 A ENDROOT BRANCH 1 10 ATOM 7 N LIG 1 5.633 0.522 -1.747 0.00 0.00 -0.295 NA ATOM 8 C LIG 1 4.509 -0.318 -2.196 0.00 0.00 +0.103 C ATOM 9 C LIG 1 3.151 0.419 -2.113 0.00 0.00 +0.122 C ATOM 10 N LIG 1 2.837 0.849 -0.725 0.00 0.00 -0.313 N ATOM 11 C LIG 1 4.017 0.899 0.169 0.00 0.00 +0.122 C ATOM 12 C LIG 1 5.280 1.364 -0.586 0.00 0.00 +0.103 C BRANCH 7 13 ATOM 13 C LIG 1 6.917 -0.175 -1.647 0.00 0.00 +0.119 C BRANCH 13 17 ATOM 14 C LIG 1 7.664 -1.952 3.027 0.00 0.00 +0.044 C ATOM 15 C LIG 1 7.337 -2.203 1.583 0.00 0.00 -0.050 A ATOM 16 C LIG 1 7.279 -1.129 0.683 0.00 0.00 +0.008 A ATOM 17 C LIG 1 6.990 -1.335 -0.675 0.00 0.00 -0.033 A ATOM 18 C LIG 1 6.783 -2.648 -1.124 0.00 0.00 +0.005 A ATOM 19 C LIG 1 6.849 -3.724 -0.237 0.00 0.00 +0.001 A ATOM 20 C LIG 1 7.124 -3.502 1.111 0.00 0.00 +0.003 A ENDBRANCH 13 17 ENDBRANCH 7 13 ENDBRANCH 1 10 BRANCH 3 21 ATOM 21 N LIG 1 2.101 5.313 0.577 0.00 0.00 -0.327 N ATOM 22 H LIG 1 2.754 5.050 1.301 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 1.317 5.893 0.838 0.00 0.00 +0.145 HD ENDBRANCH 3 21 BRANCH 5 24 ATOM 24 O LIG 1 -1.183 3.184 -1.879 0.00 0.00 -0.438 OA BRANCH 24 25 ATOM 25 C LIG 1 -2.189 2.452 -1.290 0.00 0.00 +0.130 A ATOM 26 C LIG 1 -2.475 2.527 0.074 0.00 0.00 +0.046 A ATOM 27 C LIG 1 -3.534 1.786 0.602 0.00 0.00 +0.007 A ATOM 28 C LIG 1 -4.318 0.968 -0.226 0.00 0.00 -0.043 A ATOM 29 C LIG 1 -4.035 0.926 -1.598 0.00 0.00 +0.007 A ATOM 30 C LIG 1 -2.979 1.670 -2.129 0.00 0.00 +0.046 A BRANCH 28 31 ATOM 31 C LIG 1 -5.470 0.170 0.352 0.00 0.00 +0.094 C BRANCH 31 32 ATOM 32 C LIG 1 -5.168 -1.278 0.843 0.00 0.00 +0.207 C ATOM 33 C LIG 1 -3.909 -1.294 1.732 0.00 0.00 +0.068 C BRANCH 32 34 ATOM 34 C LIG 1 -4.931 -2.247 -0.329 0.00 0.00 +0.349 C ATOM 35 O LIG 1 -5.145 -2.044 -1.515 0.00 0.00 -0.246 OA BRANCH 34 36 ATOM 36 O LIG 1 -4.488 -3.467 0.054 0.00 0.00 -0.478 OA ATOM 37 H LIG 1 -4.421 -3.975 -0.780 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 32 34 BRANCH 32 38 ATOM 38 O LIG 1 -6.208 -1.782 1.722 0.00 0.00 -0.474 OA BRANCH 38 39 ATOM 39 C LIG 1 -7.507 -1.572 1.360 0.00 0.00 +0.122 A ATOM 40 C LIG 1 -8.293 -0.839 2.251 0.00 0.00 +0.046 A ATOM 41 C LIG 1 -9.636 -0.593 1.964 0.00 0.00 +0.004 A ATOM 42 C LIG 1 -10.200 -1.101 0.796 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -9.424 -1.863 -0.077 0.00 0.00 +0.004 A ATOM 44 C LIG 1 -8.079 -2.109 0.209 0.00 0.00 +0.046 A ENDBRANCH 38 39 ENDBRANCH 32 38 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 5 24 TORSDOF 12