REMARK Name = BDB025532 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.662 -2.113 0.046 0.00 0.00 +0.242 C ATOM 2 N LIG 1 -2.717 -3.018 -0.398 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -1.424 -3.374 0.194 0.00 0.00 +0.164 C ATOM 4 C LIG 1 -1.087 -4.713 -0.452 0.00 0.00 +0.065 C ATOM 5 C LIG 1 -1.653 -4.569 -1.865 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -2.910 -3.719 -1.660 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -4.650 -1.876 -0.653 0.00 0.00 -0.273 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -0.334 -2.345 -0.167 0.00 0.00 +0.234 C ATOM 9 N LIG 1 0.738 -2.337 0.694 0.00 0.00 -0.302 N ATOM 10 H LIG 1 0.662 -2.804 1.593 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 -0.395 -1.629 -1.165 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 1.693 -1.226 0.667 0.00 0.00 +0.163 C BRANCH 12 13 ATOM 13 C LIG 1 2.225 -1.086 2.104 0.00 0.00 +0.231 C ATOM 14 O LIG 1 2.195 -2.009 2.917 0.00 0.00 -0.274 OA ATOM 15 N LIG 1 2.767 0.119 2.439 0.00 0.00 -0.328 N ATOM 16 H LIG 1 2.506 0.949 1.920 0.00 0.00 +0.145 HD ATOM 17 H LIG 1 3.004 0.243 3.415 0.00 0.00 +0.145 HD ENDBRANCH 12 13 BRANCH 12 18 ATOM 18 C LIG 1 2.829 -1.476 -0.332 0.00 0.00 +0.067 C BRANCH 18 19 ATOM 19 C LIG 1 3.514 -0.199 -0.763 0.00 0.00 -0.045 A ATOM 20 C LIG 1 4.761 0.159 -0.241 0.00 0.00 +0.004 A ATOM 21 C LIG 1 5.361 1.365 -0.613 0.00 0.00 +0.009 A ATOM 22 C LIG 1 4.739 2.240 -1.517 0.00 0.00 -0.018 A ATOM 23 C LIG 1 3.495 1.861 -2.046 0.00 0.00 +0.009 A ATOM 24 C LIG 1 2.888 0.659 -1.674 0.00 0.00 +0.004 A BRANCH 22 25 ATOM 25 C LIG 1 5.373 3.513 -1.898 0.00 0.00 -0.018 A ATOM 26 C LIG 1 4.679 4.729 -1.785 0.00 0.00 +0.008 A ATOM 27 C LIG 1 5.283 5.939 -2.139 0.00 0.00 +0.001 A ATOM 28 C LIG 1 6.594 5.952 -2.610 0.00 0.00 +0.000 A ATOM 29 C LIG 1 7.296 4.758 -2.737 0.00 0.00 +0.001 A ATOM 30 C LIG 1 6.691 3.550 -2.382 0.00 0.00 +0.008 A ENDBRANCH 22 25 ENDBRANCH 18 19 ENDBRANCH 12 18 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 5 31 ATOM 31 O LIG 1 -1.934 -5.851 -2.400 0.00 0.00 -0.390 OA ATOM 32 H LIG 1 -2.342 -5.723 -3.274 0.00 0.00 +0.210 HD ENDBRANCH 5 31 BRANCH 1 33 ATOM 33 C LIG 1 -3.452 -1.422 1.404 0.00 0.00 +0.204 C BRANCH 33 34 ATOM 34 N LIG 1 -2.528 -0.303 1.250 0.00 0.00 -0.239 N ATOM 35 N LIG 1 -1.497 -0.159 2.112 0.00 0.00 -0.065 NA ATOM 36 N LIG 1 -0.794 0.897 1.727 0.00 0.00 -0.134 NA ATOM 37 C LIG 1 -1.373 1.396 0.595 0.00 0.00 +0.086 A ATOM 38 C LIG 1 -2.478 0.648 0.271 0.00 0.00 +0.134 A BRANCH 37 39 ATOM 39 C LIG 1 -0.804 2.604 -0.185 0.00 0.00 +0.041 C ATOM 40 C LIG 1 -1.687 3.413 -1.101 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -0.640 2.504 -1.682 0.00 0.00 +0.010 C ENDBRANCH 37 39 ENDBRANCH 33 34 BRANCH 33 42 ATOM 42 C LIG 1 -4.773 -1.037 2.174 0.00 0.00 +0.014 C ATOM 43 C LIG 1 -5.572 0.098 1.491 0.00 0.00 +0.018 C ATOM 44 C LIG 1 -5.701 -2.271 2.274 0.00 0.00 +0.018 C BRANCH 42 46 ATOM 45 C LIG 1 -4.611 0.475 4.272 0.00 0.00 +0.004 C ATOM 46 C LIG 1 -4.413 -0.685 3.628 0.00 0.00 -0.026 C ENDBRANCH 42 46 ENDBRANCH 33 42 ENDBRANCH 1 33 TORSDOF 12