REMARK Name = BDB030770 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.474 4.572 -0.155 0.00 0.00 +0.152 C ATOM 2 N LIG 1 -2.284 3.371 -0.023 0.00 0.00 -0.308 N ATOM 3 C LIG 1 -1.681 2.140 0.360 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -2.467 0.980 0.462 0.00 0.00 +0.025 A ATOM 5 C LIG 1 -1.816 -0.247 0.733 0.00 0.00 +0.035 A ATOM 6 C LIG 1 -0.431 -0.342 0.942 0.00 0.00 +0.033 A ATOM 7 C LIG 1 0.306 0.836 0.914 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -3.941 1.061 0.261 0.00 0.00 +0.084 A ATOM 9 N LIG 1 -4.714 -0.058 0.584 0.00 0.00 -0.337 N ATOM 10 H LIG 1 -4.246 -0.734 1.175 0.00 0.00 +0.146 HD ATOM 11 C LIG 1 -5.659 -0.669 -0.341 0.00 0.00 +0.077 C ATOM 12 C LIG 1 -6.860 0.239 -0.592 0.00 0.00 +0.063 C ATOM 13 C LIG 1 -6.443 1.541 -1.257 0.00 0.00 +0.231 C ATOM 14 O LIG 1 -5.840 2.429 -0.320 0.00 0.00 -0.485 OA ATOM 15 C LIG 1 -4.474 2.230 -0.159 0.00 0.00 +0.207 A ATOM 16 C LIG 1 -0.302 2.057 0.611 0.00 0.00 +0.028 A ATOM 17 C LIG 1 -3.628 3.453 -0.357 0.00 0.00 +0.295 A ATOM 18 O LIG 1 -4.147 4.481 -0.799 0.00 0.00 -0.264 OA ENDROOT BRANCH 11 19 ATOM 19 C LIG 1 -6.108 -1.976 0.265 0.00 0.00 +0.009 C ATOM 20 C LIG 1 -5.234 -3.204 0.169 0.00 0.00 +0.005 C ATOM 21 C LIG 1 -6.516 -3.133 -0.613 0.00 0.00 +0.005 C ENDBRANCH 11 19 BRANCH 6 22 ATOM 22 N LIG 1 0.135 -1.594 1.252 0.00 0.00 -0.298 N ATOM 23 H LIG 1 -0.520 -2.364 1.162 0.00 0.00 +0.154 HD BRANCH 22 24 ATOM 24 C LIG 1 1.461 -2.064 1.050 0.00 0.00 +0.147 A ATOM 25 C LIG 1 1.831 -3.281 1.604 0.00 0.00 +0.099 A ATOM 26 CL LIG 1 0.752 -4.288 2.485 0.00 0.00 -0.078 Cl ATOM 27 C LIG 1 3.131 -3.665 1.397 0.00 0.00 +0.137 A ATOM 28 N LIG 1 4.022 -2.933 0.699 0.00 0.00 -0.221 NA ATOM 29 C LIG 1 3.603 -1.768 0.183 0.00 0.00 +0.220 A ATOM 30 N LIG 1 2.348 -1.320 0.355 0.00 0.00 -0.198 NA BRANCH 29 31 ATOM 31 N LIG 1 4.491 -1.019 -0.583 0.00 0.00 -0.289 N ATOM 32 C LIG 1 5.922 -1.209 -0.282 0.00 0.00 +0.105 C ATOM 33 C LIG 1 6.726 -0.777 -1.524 0.00 0.00 +0.056 C ATOM 34 C LIG 1 6.344 0.586 -2.112 0.00 0.00 +0.118 C ATOM 35 C LIG 1 4.849 0.891 -2.036 0.00 0.00 +0.056 C ATOM 36 C LIG 1 6.294 -0.414 0.992 0.00 0.00 +0.182 C ATOM 37 O LIG 1 5.976 0.978 0.896 0.00 0.00 -0.376 OA ATOM 38 C LIG 1 4.607 1.195 0.522 0.00 0.00 +0.182 C ATOM 39 C LIG 1 4.169 0.412 -0.743 0.00 0.00 +0.105 C BRANCH 34 40 ATOM 40 O LIG 1 7.073 1.653 -1.515 0.00 0.00 -0.392 OA ATOM 41 H LIG 1 8.011 1.405 -1.476 0.00 0.00 +0.210 HD ENDBRANCH 34 40 ENDBRANCH 29 31 ENDBRANCH 22 24 ENDBRANCH 6 22 TORSDOF 5