REMARK Name = BDB044835 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.679 1.752 -0.611 0.00 0.00 +0.093 A ATOM 2 C LIG 1 2.595 0.668 -0.798 0.00 0.00 +0.027 A ATOM 3 C LIG 1 3.735 1.254 -1.333 0.00 0.00 +0.067 A ATOM 4 C LIG 1 4.884 0.531 -1.676 0.00 0.00 +0.031 A ATOM 5 C LIG 1 4.908 -0.857 -1.442 0.00 0.00 -0.041 A ATOM 6 C LIG 1 3.759 -1.458 -0.905 0.00 0.00 +0.005 A ATOM 7 N LIG 1 3.452 2.588 -1.412 0.00 0.00 -0.276 N ATOM 8 H LIG 1 4.055 3.326 -1.754 0.00 0.00 +0.189 HD ATOM 9 C LIG 1 2.610 -0.722 -0.574 0.00 0.00 +0.012 A ATOM 10 N LIG 1 2.235 2.922 -0.958 0.00 0.00 -0.173 NA ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 6.132 -1.671 -1.794 0.00 0.00 +0.040 C ATOM 12 C LIG 1 7.468 -1.459 -1.110 0.00 0.00 +0.081 C ATOM 13 C LIG 1 7.757 -0.454 -0.031 0.00 0.00 -0.011 A ATOM 14 C LIG 1 9.053 0.043 -0.247 0.00 0.00 +0.038 A ATOM 15 C LIG 1 9.650 0.990 0.559 0.00 0.00 +0.023 A ATOM 16 C LIG 1 8.911 1.461 1.643 0.00 0.00 +0.002 A ATOM 17 C LIG 1 7.614 0.976 1.892 0.00 0.00 +0.000 A ATOM 18 N LIG 1 9.608 -0.576 -1.369 0.00 0.00 -0.284 N ATOM 19 H LIG 1 10.534 -0.412 -1.732 0.00 0.00 +0.155 HD ATOM 20 C LIG 1 7.035 0.012 1.058 0.00 0.00 +0.006 A ATOM 21 C LIG 1 8.737 -1.492 -1.930 0.00 0.00 +0.228 C ATOM 22 O LIG 1 8.930 -2.201 -2.904 0.00 0.00 -0.274 OA ATOM 23 C LIG 1 6.680 -2.708 -0.834 0.00 0.00 +0.031 C ENDBRANCH 5 11 BRANCH 1 25 ATOM 24 C LIG 1 -0.528 0.684 -0.233 0.00 0.00 +0.010 C ATOM 25 C LIG 1 0.344 1.697 -0.094 0.00 0.00 +0.031 C BRANCH 24 29 ATOM 26 C LIG 1 -4.536 0.624 1.308 0.00 0.00 -0.033 A ATOM 27 C LIG 1 -4.008 1.804 0.768 0.00 0.00 +0.005 A ATOM 28 C LIG 1 -2.703 1.840 0.267 0.00 0.00 +0.008 A ATOM 29 C LIG 1 -1.894 0.699 0.309 0.00 0.00 -0.025 A ATOM 30 C LIG 1 -2.425 -0.485 0.836 0.00 0.00 +0.008 A ATOM 31 C LIG 1 -3.731 -0.522 1.337 0.00 0.00 +0.005 A BRANCH 26 32 ATOM 32 C LIG 1 -5.947 0.593 1.858 0.00 0.00 +0.119 C BRANCH 32 37 ATOM 33 C LIG 1 -9.881 -1.847 -0.248 0.00 0.00 +0.105 C ATOM 34 N LIG 1 -9.508 -0.444 -0.096 0.00 0.00 -0.303 NA ATOM 35 C LIG 1 -8.377 -0.072 -0.971 0.00 0.00 +0.099 C ATOM 36 C LIG 1 -7.011 -0.026 -0.250 0.00 0.00 +0.100 C ATOM 37 N LIG 1 -6.971 0.948 0.864 0.00 0.00 -0.296 NA ATOM 38 C LIG 1 -8.304 1.101 1.486 0.00 0.00 +0.100 C ATOM 39 C LIG 1 -9.223 -0.128 1.318 0.00 0.00 +0.099 C ENDBRANCH 32 37 ENDBRANCH 26 32 ENDBRANCH 24 29 ENDBRANCH 1 25 TORSDOF 5