REMARK Name = BDB058612 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.031 0.131 -0.853 0.00 0.00 -0.302 NA ATOM 2 C LIG 1 1.415 1.313 -1.473 0.00 0.00 +0.085 C ATOM 3 C LIG 1 -0.073 1.483 -1.159 0.00 0.00 +0.023 C ATOM 4 C LIG 1 -0.857 0.210 -1.513 0.00 0.00 +0.021 C ATOM 5 C LIG 1 -0.203 -1.023 -0.871 0.00 0.00 +0.023 C ATOM 6 C LIG 1 1.287 -1.086 -1.211 0.00 0.00 +0.085 C ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -2.328 0.328 -1.159 0.00 0.00 -0.044 A ATOM 8 C LIG 1 -3.295 0.270 -2.172 0.00 0.00 +0.004 A ATOM 9 C LIG 1 -4.656 0.377 -1.871 0.00 0.00 +0.004 A ATOM 10 C LIG 1 -5.078 0.549 -0.548 0.00 0.00 -0.046 A ATOM 11 C LIG 1 -4.118 0.603 0.468 0.00 0.00 +0.004 A ATOM 12 C LIG 1 -2.758 0.496 0.165 0.00 0.00 +0.004 A BRANCH 10 13 ATOM 13 C LIG 1 -6.550 0.645 -0.219 0.00 0.00 +0.050 C BRANCH 13 14 ATOM 14 C LIG 1 -7.157 -0.743 0.056 0.00 0.00 +0.089 C BRANCH 14 15 ATOM 15 N LIG 1 -8.588 -0.804 0.391 0.00 0.00 -0.298 NA ATOM 16 C LIG 1 -9.465 -0.330 -0.694 0.00 0.00 +0.112 C ATOM 17 C LIG 1 -10.945 -0.493 -0.309 0.00 0.00 +0.175 C ATOM 18 O LIG 1 -11.246 0.213 0.903 0.00 0.00 -0.377 OA ATOM 19 C LIG 1 -10.421 -0.271 1.972 0.00 0.00 +0.175 C ATOM 20 C LIG 1 -8.928 -0.103 1.641 0.00 0.00 +0.112 C ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 4 7 BRANCH 1 21 ATOM 21 C LIG 1 2.224 0.247 0.607 0.00 0.00 +0.089 C BRANCH 21 22 ATOM 22 C LIG 1 3.307 1.256 1.040 0.00 0.00 +0.053 C BRANCH 22 26 ATOM 23 N LIG 1 6.850 0.232 0.786 0.00 0.00 -0.220 N ATOM 24 N LIG 1 6.549 0.303 -0.535 0.00 0.00 -0.173 NA ATOM 25 C LIG 1 5.266 0.660 -0.581 0.00 0.00 +0.138 A ATOM 26 C LIG 1 4.698 0.842 0.694 0.00 0.00 -0.008 A ATOM 27 C LIG 1 5.739 0.561 1.552 0.00 0.00 +0.120 A BRANCH 23 32 ATOM 28 O LIG 1 12.666 -1.432 0.870 0.00 0.00 -0.267 OA ATOM 29 C LIG 1 11.595 -1.131 0.357 0.00 0.00 +0.259 A ATOM 30 C LIG 1 10.412 -0.783 1.167 0.00 0.00 +0.070 A ATOM 31 C LIG 1 9.224 -0.450 0.498 0.00 0.00 +0.122 A ATOM 32 C LIG 1 8.134 -0.129 1.322 0.00 0.00 +0.180 A ATOM 33 N LIG 1 8.216 -0.136 2.697 0.00 0.00 -0.234 NA ATOM 34 C LIG 1 9.387 -0.465 3.275 0.00 0.00 +0.114 A ATOM 35 N LIG 1 9.180 -0.453 -0.912 0.00 0.00 -0.233 NA ATOM 36 C LIG 1 10.236 -0.763 -1.575 0.00 0.00 +0.200 A ATOM 37 C LIG 1 10.511 -0.795 2.558 0.00 0.00 +0.035 A ATOM 38 N LIG 1 11.422 -1.097 -0.999 0.00 0.00 -0.313 N ATOM 39 H LIG 1 12.225 -1.334 -1.564 0.00 0.00 +0.170 HD ENDBRANCH 23 32 ENDBRANCH 22 26 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 8