REMARK Name = BDB045633 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.243 0.648 -0.473 0.00 0.00 +0.164 A ATOM 2 S LIG 1 0.084 1.409 0.336 0.00 0.00 -0.052 S ATOM 3 C LIG 1 1.200 0.523 -0.621 0.00 0.00 +0.041 A ATOM 4 C LIG 1 0.490 -0.276 -1.496 0.00 0.00 +0.129 A ATOM 5 N LIG 1 -0.885 -0.186 -1.422 0.00 0.00 -0.232 NA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 2.648 0.649 -0.435 0.00 0.00 -0.010 A ATOM 7 C LIG 1 3.461 -0.490 -0.469 0.00 0.00 +0.011 A ATOM 8 C LIG 1 4.850 -0.394 -0.304 0.00 0.00 +0.024 A ATOM 9 C LIG 1 5.456 0.847 -0.113 0.00 0.00 +0.035 A ATOM 10 C LIG 1 4.649 1.989 -0.075 0.00 0.00 +0.024 A ATOM 11 C LIG 1 3.261 1.893 -0.238 0.00 0.00 +0.011 A BRANCH 9 12 ATOM 12 N LIG 1 6.843 1.028 0.070 0.00 0.00 -0.269 N ATOM 13 H LIG 1 7.153 1.981 0.176 0.00 0.00 +0.156 HD ATOM 14 C LIG 1 7.847 0.081 -0.087 0.00 0.00 +0.308 C ATOM 15 N LIG 1 9.066 0.615 0.307 0.00 0.00 -0.269 N ATOM 16 H LIG 1 9.020 1.451 0.867 0.00 0.00 +0.156 HD ATOM 17 O LIG 1 7.679 -1.054 -0.512 0.00 0.00 -0.252 OA BRANCH 15 18 ATOM 18 C LIG 1 10.340 0.019 0.198 0.00 0.00 +0.035 A ATOM 19 C LIG 1 11.409 0.673 0.826 0.00 0.00 +0.023 A ATOM 20 C LIG 1 12.705 0.153 0.756 0.00 0.00 +0.002 A ATOM 21 C LIG 1 12.945 -1.024 0.053 0.00 0.00 +0.000 A ATOM 22 C LIG 1 11.890 -1.677 -0.581 0.00 0.00 +0.002 A ATOM 23 C LIG 1 10.594 -1.157 -0.510 0.00 0.00 +0.023 A ENDBRANCH 15 18 ENDBRANCH 9 12 ENDBRANCH 3 6 BRANCH 1 24 ATOM 24 N LIG 1 -2.504 0.997 -0.121 0.00 0.00 -0.279 N ATOM 25 H LIG 1 -2.579 1.607 0.681 0.00 0.00 +0.155 HD BRANCH 24 31 ATOM 26 C LIG 1 -4.452 -3.344 -0.902 0.00 0.00 +0.088 C ATOM 27 C LIG 1 -4.607 -1.891 -0.582 0.00 0.00 +0.130 A ATOM 28 N LIG 1 -5.856 -1.406 -0.479 0.00 0.00 -0.218 NA ATOM 29 C LIG 1 -5.994 -0.096 -0.226 0.00 0.00 +0.127 A ATOM 30 C LIG 1 -4.882 0.720 -0.108 0.00 0.00 +0.087 A ATOM 31 C LIG 1 -3.627 0.148 -0.230 0.00 0.00 +0.130 A ATOM 32 N LIG 1 -3.489 -1.164 -0.458 0.00 0.00 -0.217 NA BRANCH 29 33 ATOM 33 N LIG 1 -7.283 0.468 -0.118 0.00 0.00 -0.313 N ATOM 34 C LIG 1 -7.549 1.044 1.217 0.00 0.00 +0.122 C ATOM 35 C LIG 1 -8.953 1.697 1.262 0.00 0.00 +0.103 C ATOM 36 N LIG 1 -10.073 0.838 0.822 0.00 0.00 -0.302 NA ATOM 37 C LIG 1 -10.382 -0.195 1.809 0.00 0.00 +0.105 C ATOM 38 C LIG 1 -9.732 0.248 -0.494 0.00 0.00 +0.103 C ATOM 39 C LIG 1 -8.353 -0.449 -0.569 0.00 0.00 +0.122 C ENDBRANCH 29 33 ENDBRANCH 24 31 ENDBRANCH 1 24 TORSDOF 6