REMARK Name = BDB000422 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.129 0.084 -1.606 0.00 0.00 +0.080 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.609 0.334 -2.955 0.00 0.00 -0.325 NA ATOM 3 H LIG 1 -0.471 1.334 -3.101 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 0.304 -0.102 -3.073 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -0.360 0.874 -0.497 0.00 0.00 +0.132 C BRANCH 5 6 ATOM 6 O LIG 1 -1.035 0.724 0.751 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 -1.984 0.895 0.617 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 1.103 0.436 -0.307 0.00 0.00 +0.046 C BRANCH 8 9 ATOM 9 C LIG 1 2.002 1.507 0.355 0.00 0.00 +0.080 C BRANCH 9 10 ATOM 10 C LIG 1 3.457 1.269 -0.067 0.00 0.00 +0.217 C ATOM 11 N LIG 1 3.999 0.070 0.335 0.00 0.00 -0.309 N ATOM 12 H LIG 1 3.372 -0.617 0.731 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 4.075 2.111 -0.713 0.00 0.00 -0.275 OA BRANCH 11 14 ATOM 14 C LIG 1 5.365 -0.395 -0.004 0.00 0.00 +0.042 C ATOM 15 C LIG 1 5.560 -1.763 0.686 0.00 0.00 +0.032 C ATOM 16 C LIG 1 5.469 -0.608 -1.523 0.00 0.00 +0.032 C BRANCH 14 17 ATOM 17 C LIG 1 6.442 0.613 0.536 0.00 0.00 +0.109 C BRANCH 17 18 ATOM 18 N LIG 1 7.843 0.172 0.358 0.00 0.00 -0.296 NA ATOM 19 C LIG 1 8.670 0.466 1.551 0.00 0.00 +0.112 C ATOM 20 C LIG 1 9.002 1.956 1.729 0.00 0.00 +0.175 C ATOM 21 O LIG 1 9.675 2.473 0.576 0.00 0.00 -0.377 OA ATOM 22 C LIG 1 8.867 2.300 -0.595 0.00 0.00 +0.175 C ATOM 23 C LIG 1 8.491 0.821 -0.809 0.00 0.00 +0.112 C ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 9 24 ATOM 24 C LIG 1 1.929 1.713 1.896 0.00 0.00 -0.005 C ATOM 25 C LIG 1 0.980 2.860 2.262 0.00 0.00 +0.008 C ATOM 26 C LIG 1 1.591 0.471 2.723 0.00 0.00 +0.008 C ENDBRANCH 9 24 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 27 ATOM 27 C LIG 1 -1.176 -1.435 -1.318 0.00 0.00 +0.025 C BRANCH 27 28 ATOM 28 C LIG 1 -2.043 -2.289 -2.290 0.00 0.00 -0.003 C BRANCH 28 29 ATOM 29 C LIG 1 -1.875 -3.822 -2.010 0.00 0.00 -0.014 C ATOM 30 C LIG 1 -2.695 -4.688 -2.978 0.00 0.00 +0.007 C ATOM 31 C LIG 1 -0.410 -4.278 -2.106 0.00 0.00 +0.007 C ENDBRANCH 28 29 BRANCH 28 32 ATOM 32 C LIG 1 -3.524 -1.806 -2.350 0.00 0.00 +0.039 C BRANCH 32 37 ATOM 33 C LIG 1 -5.313 -0.271 0.667 0.00 0.00 +0.162 A ATOM 34 C LIG 1 -5.664 -1.415 1.407 0.00 0.00 +0.162 A ATOM 35 C LIG 1 -5.342 -2.678 0.907 0.00 0.00 +0.049 A ATOM 36 C LIG 1 -4.659 -2.808 -0.307 0.00 0.00 +0.007 A ATOM 37 C LIG 1 -4.273 -1.683 -1.039 0.00 0.00 -0.043 A ATOM 38 C LIG 1 -4.633 -0.415 -0.549 0.00 0.00 +0.053 A BRANCH 34 39 ATOM 39 O LIG 1 -6.327 -1.192 2.589 0.00 0.00 -0.491 OA ATOM 40 C LIG 1 -6.661 -2.324 3.378 0.00 0.00 +0.277 C ENDBRANCH 34 39 BRANCH 33 41 ATOM 41 O LIG 1 -5.670 0.934 1.219 0.00 0.00 -0.488 OA BRANCH 41 42 ATOM 42 C LIG 1 -5.438 2.121 0.462 0.00 0.00 +0.231 C BRANCH 42 43 ATOM 43 C LIG 1 -5.989 3.307 1.253 0.00 0.00 +0.069 C BRANCH 43 44 ATOM 44 C LIG 1 -7.510 3.266 1.356 0.00 0.00 +0.163 C BRANCH 44 46 ATOM 45 C LIG 1 -9.486 3.408 0.082 0.00 0.00 +0.193 C ATOM 46 O LIG 1 -8.067 3.490 0.059 0.00 0.00 -0.383 OA ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 33 41 ENDBRANCH 32 37 ENDBRANCH 28 32 ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 21