REMARK Name = BDB057629 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.754 -0.075 -1.592 0.00 0.00 -0.294 N ATOM 2 H LIG 1 0.668 0.269 -0.647 0.00 0.00 +0.151 HD ATOM 3 C LIG 1 -0.378 -0.004 -2.354 0.00 0.00 +0.303 C ATOM 4 N LIG 1 -1.554 -0.250 -1.675 0.00 0.00 -0.283 N ATOM 5 C LIG 1 -1.621 -0.781 -0.311 0.00 0.00 +0.124 C ATOM 6 C LIG 1 -2.948 -1.503 -0.015 0.00 0.00 +0.104 C ATOM 7 N LIG 1 -4.116 -0.648 -0.267 0.00 0.00 -0.291 NA ATOM 8 C LIG 1 -4.043 0.030 -1.574 0.00 0.00 +0.104 C ATOM 9 C LIG 1 -2.799 -0.273 -2.434 0.00 0.00 +0.124 C ATOM 10 O LIG 1 -0.340 0.226 -3.561 0.00 0.00 -0.253 OA ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 2.036 0.204 -2.199 0.00 0.00 +0.163 C BRANCH 11 15 ATOM 12 C LIG 1 4.764 -1.096 -0.090 0.00 0.00 +0.045 A ATOM 13 N LIG 1 4.348 0.076 0.547 0.00 0.00 -0.236 N ATOM 14 N LIG 1 3.289 0.628 -0.125 0.00 0.00 -0.170 NA ATOM 15 C LIG 1 3.106 -0.124 -1.212 0.00 0.00 +0.081 A ATOM 16 C LIG 1 3.988 -1.212 -1.230 0.00 0.00 +0.050 A BRANCH 13 17 ATOM 17 C LIG 1 4.814 0.757 1.723 0.00 0.00 +0.066 A ATOM 18 C LIG 1 5.938 0.368 2.454 0.00 0.00 +0.028 A ATOM 19 C LIG 1 6.341 1.086 3.590 0.00 0.00 +0.002 A ATOM 20 C LIG 1 5.635 2.212 4.003 0.00 0.00 +0.000 A ATOM 21 C LIG 1 4.518 2.622 3.286 0.00 0.00 +0.002 A ATOM 22 C LIG 1 4.111 1.901 2.157 0.00 0.00 +0.028 A ENDBRANCH 13 17 BRANCH 12 23 ATOM 23 C LIG 1 5.792 -2.081 0.366 0.00 0.00 +0.058 C BRANCH 23 25 ATOM 24 C LIG 1 8.233 -2.618 0.626 0.00 0.00 +0.007 C ATOM 25 C LIG 1 7.217 -1.751 -0.122 0.00 0.00 -0.011 C ATOM 26 C LIG 1 7.377 -1.963 -1.629 0.00 0.00 +0.007 C ENDBRANCH 23 25 ENDBRANCH 12 23 ENDBRANCH 11 15 ENDBRANCH 1 11 BRANCH 7 27 ATOM 27 C LIG 1 -5.378 -1.361 -0.016 0.00 0.00 +0.180 C BRANCH 27 28 ATOM 28 C LIG 1 -6.410 -0.442 0.657 0.00 0.00 +0.231 C ATOM 29 N LIG 1 -7.001 0.451 -0.216 0.00 0.00 -0.283 N ATOM 30 H LIG 1 -6.641 0.472 -1.161 0.00 0.00 +0.155 HD ATOM 31 O LIG 1 -6.668 -0.557 1.853 0.00 0.00 -0.274 OA BRANCH 29 32 ATOM 32 C LIG 1 -8.011 1.402 0.050 0.00 0.00 +0.052 A ATOM 33 C LIG 1 -8.411 2.258 -0.996 0.00 0.00 +0.062 A ATOM 34 CL LIG 1 -7.677 2.151 -2.562 0.00 0.00 -0.082 Cl ATOM 35 C LIG 1 -9.411 3.214 -0.803 0.00 0.00 +0.022 A ATOM 36 C LIG 1 -10.027 3.329 0.441 0.00 0.00 +0.002 A ATOM 37 C LIG 1 -9.639 2.492 1.484 0.00 0.00 +0.002 A ATOM 38 C LIG 1 -8.638 1.534 1.291 0.00 0.00 +0.025 A ENDBRANCH 29 32 ENDBRANCH 27 28 ENDBRANCH 7 27 TORSDOF 8