REMARK Name = BDB045348 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.920 -1.712 1.260 0.00 0.00 -0.041 A ATOM 2 C LIG 1 -4.607 -2.929 0.628 0.00 0.00 +0.031 A ATOM 3 C LIG 1 -3.358 -3.067 0.009 0.00 0.00 +0.067 A ATOM 4 C LIG 1 -2.393 -2.067 0.003 0.00 0.00 +0.027 A ATOM 5 C LIG 1 -1.293 -2.624 -0.723 0.00 0.00 +0.093 A ATOM 6 N LIG 1 -1.579 -3.857 -1.167 0.00 0.00 -0.173 NA ATOM 7 C LIG 1 -2.700 -0.850 0.639 0.00 0.00 +0.012 A ATOM 8 N LIG 1 -2.805 -4.105 -0.687 0.00 0.00 -0.276 N ATOM 9 H LIG 1 -3.222 -5.007 -0.882 0.00 0.00 +0.189 HD ATOM 10 C LIG 1 -3.948 -0.697 1.262 0.00 0.00 +0.005 A ENDROOT BRANCH 1 14 ATOM 11 O LIG 1 -8.361 -0.042 3.604 0.00 0.00 -0.274 OA ATOM 12 C LIG 1 -7.999 0.356 2.509 0.00 0.00 +0.228 C ATOM 13 C LIG 1 -7.249 -0.465 1.485 0.00 0.00 +0.081 C ATOM 14 C LIG 1 -6.249 -1.505 1.949 0.00 0.00 +0.040 C ATOM 15 C LIG 1 -7.545 -1.923 1.282 0.00 0.00 +0.031 C ATOM 16 C LIG 1 -7.074 0.473 0.323 0.00 0.00 -0.011 A ATOM 17 C LIG 1 -7.650 1.704 0.679 0.00 0.00 +0.038 A ATOM 18 C LIG 1 -7.674 2.803 -0.154 0.00 0.00 +0.023 A ATOM 19 C LIG 1 -7.092 2.660 -1.414 0.00 0.00 +0.002 A ATOM 20 C LIG 1 -6.516 1.438 -1.802 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -6.509 0.338 -0.936 0.00 0.00 +0.006 A ATOM 22 N LIG 1 -8.183 1.615 1.967 0.00 0.00 -0.284 N ATOM 23 H LIG 1 -8.665 2.354 2.455 0.00 0.00 +0.155 HD ENDBRANCH 1 14 BRANCH 5 24 ATOM 24 C LIG 1 -0.031 -2.012 -1.017 0.00 0.00 +0.031 C ATOM 25 C LIG 1 0.625 -1.121 -0.254 0.00 0.00 +0.010 C BRANCH 25 26 ATOM 26 C LIG 1 1.929 -0.543 -0.608 0.00 0.00 -0.025 A ATOM 27 C LIG 1 2.172 0.804 -0.321 0.00 0.00 +0.008 A ATOM 28 C LIG 1 3.409 1.383 -0.617 0.00 0.00 +0.005 A ATOM 29 C LIG 1 4.435 0.621 -1.193 0.00 0.00 -0.033 A ATOM 30 C LIG 1 4.196 -0.731 -1.469 0.00 0.00 +0.005 A ATOM 31 C LIG 1 2.957 -1.309 -1.173 0.00 0.00 +0.008 A BRANCH 29 32 ATOM 32 C LIG 1 5.773 1.253 -1.518 0.00 0.00 +0.119 C BRANCH 32 33 ATOM 33 N LIG 1 6.463 1.819 -0.347 0.00 0.00 -0.296 NA ATOM 34 C LIG 1 6.774 0.844 0.716 0.00 0.00 +0.112 C ATOM 35 C LIG 1 7.681 -0.338 0.331 0.00 0.00 +0.175 C ATOM 36 O LIG 1 9.087 -0.109 0.358 0.00 0.00 -0.378 OA ATOM 37 C LIG 1 9.555 1.198 0.063 0.00 0.00 +0.161 C ATOM 38 C LIG 1 8.893 1.869 -1.134 0.00 0.00 +0.043 C ATOM 39 C LIG 1 7.621 2.625 -0.739 0.00 0.00 +0.087 C ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 25 26 ENDBRANCH 5 24 TORSDOF 5