REMARK Name = BDB053647 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.946 2.498 -1.446 0.00 0.00 +0.153 A ATOM 2 C LIG 1 1.417 1.150 -1.594 0.00 0.00 +0.107 A ATOM 3 N LIG 1 0.573 0.237 -2.153 0.00 0.00 -0.232 N ATOM 4 C LIG 1 1.190 -0.982 -2.201 0.00 0.00 +0.136 A ATOM 5 C LIG 1 2.451 -0.852 -1.666 0.00 0.00 +0.054 A ATOM 6 N LIG 1 -0.666 0.505 -2.574 0.00 0.00 -0.139 NA ATOM 7 C LIG 1 -1.020 1.737 -2.399 0.00 0.00 +0.214 A ATOM 8 C LIG 1 2.600 0.508 -1.285 0.00 0.00 +0.056 A ATOM 9 N LIG 1 -0.261 2.743 -1.859 0.00 0.00 -0.203 NA ENDROOT BRANCH 5 10 ATOM 10 N LIG 1 3.413 -1.826 -1.512 0.00 0.00 -0.283 N ATOM 11 H LIG 1 4.295 -1.577 -1.069 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 3.287 -3.168 -1.822 0.00 0.00 +0.231 C ATOM 13 O LIG 1 2.308 -3.717 -2.321 0.00 0.00 -0.274 OA BRANCH 12 14 ATOM 14 C LIG 1 4.575 -3.954 -1.530 0.00 0.00 +0.180 C BRANCH 14 15 ATOM 15 N LIG 1 5.387 -3.288 -0.470 0.00 0.00 -0.294 NA ATOM 16 C LIG 1 4.828 -3.558 0.872 0.00 0.00 +0.085 C ATOM 17 C LIG 1 5.400 -4.895 1.324 0.00 0.00 +0.017 C ATOM 18 C LIG 1 6.602 -5.143 0.425 0.00 0.00 +0.017 C ATOM 19 C LIG 1 6.736 -3.877 -0.406 0.00 0.00 +0.085 C ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 5 10 BRANCH 1 20 ATOM 20 N LIG 1 1.754 3.478 -0.885 0.00 0.00 -0.283 N ATOM 21 H LIG 1 2.666 3.134 -0.608 0.00 0.00 +0.155 HD BRANCH 20 27 ATOM 22 C LIG 1 -0.132 8.083 -0.407 0.00 0.00 +0.067 C ATOM 23 C LIG 1 0.700 6.856 -0.405 0.00 0.00 +0.062 A ATOM 24 N LIG 1 1.938 6.879 0.103 0.00 0.00 -0.178 NA ATOM 25 N LIG 1 2.373 5.619 -0.061 0.00 0.00 -0.264 N ATOM 26 H LIG 1 3.307 5.398 0.260 0.00 0.00 +0.190 HD ATOM 27 C LIG 1 1.464 4.785 -0.655 0.00 0.00 +0.120 A ATOM 28 C LIG 1 0.361 5.573 -0.892 0.00 0.00 +0.068 A ENDBRANCH 20 27 ENDBRANCH 1 20 BRANCH 7 29 ATOM 29 S LIG 1 -2.645 2.195 -2.903 0.00 0.00 -0.048 S BRANCH 29 30 ATOM 30 C LIG 1 -3.574 1.411 -1.603 0.00 0.00 +0.016 A ATOM 31 C LIG 1 -4.252 0.216 -1.849 0.00 0.00 +0.017 A ATOM 32 C LIG 1 -4.980 -0.403 -0.828 0.00 0.00 +0.024 A ATOM 33 C LIG 1 -5.046 0.164 0.451 0.00 0.00 +0.033 A ATOM 34 C LIG 1 -4.373 1.363 0.690 0.00 0.00 +0.024 A ATOM 35 C LIG 1 -3.644 1.984 -0.332 0.00 0.00 +0.017 A BRANCH 33 36 ATOM 36 N LIG 1 -5.799 -0.528 1.421 0.00 0.00 -0.285 N ATOM 37 H LIG 1 -6.233 -1.384 1.109 0.00 0.00 +0.155 HD ATOM 38 C LIG 1 -6.000 -0.180 2.740 0.00 0.00 +0.220 C ATOM 39 O LIG 1 -5.551 0.801 3.317 0.00 0.00 -0.275 OA BRANCH 38 40 ATOM 40 C LIG 1 -6.860 -1.117 3.534 0.00 0.00 +0.075 C ATOM 41 C LIG 1 -6.804 -2.618 3.361 0.00 0.00 +0.013 C ATOM 42 C LIG 1 -8.033 -1.862 2.938 0.00 0.00 +0.013 C ENDBRANCH 38 40 ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 7 29 TORSDOF 9