REMARK Name = BDB047732 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.438 0.600 -0.902 0.00 0.00 -0.297 N ATOM 2 H LIG 1 -0.243 0.201 -1.818 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 -1.437 -0.091 -0.232 0.00 0.00 +0.285 C ATOM 4 O LIG 1 -1.691 -0.014 0.959 0.00 0.00 -0.267 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.215 -1.048 -1.156 0.00 0.00 +0.250 C ATOM 6 O LIG 1 -1.632 -1.412 -2.180 0.00 0.00 -0.282 OA BRANCH 5 7 ATOM 7 C LIG 1 -3.564 -1.492 -0.831 0.00 0.00 +0.060 A ATOM 8 C LIG 1 -4.088 -2.814 -1.014 0.00 0.00 +0.011 A ATOM 9 C LIG 1 -5.405 -2.810 -0.559 0.00 0.00 +0.048 A ATOM 10 C LIG 1 -6.220 -3.949 -0.579 0.00 0.00 +0.026 A ATOM 11 C LIG 1 -5.667 -5.131 -1.079 0.00 0.00 +0.002 A ATOM 12 C LIG 1 -4.354 -5.170 -1.540 0.00 0.00 +0.001 A ATOM 13 N LIG 1 -5.678 -1.534 -0.133 0.00 0.00 -0.354 N ATOM 14 H LIG 1 -6.572 -1.229 0.227 0.00 0.00 +0.166 HD ATOM 15 C LIG 1 -3.554 -4.022 -1.511 0.00 0.00 +0.011 A ATOM 16 C LIG 1 -4.594 -0.708 -0.324 0.00 0.00 +0.059 A BRANCH 16 17 ATOM 17 C LIG 1 -4.684 0.724 -0.065 0.00 0.00 -0.001 A ATOM 18 C LIG 1 -4.847 1.202 1.239 0.00 0.00 +0.010 A ATOM 19 C LIG 1 -4.958 2.573 1.476 0.00 0.00 +0.001 A ATOM 20 C LIG 1 -4.910 3.472 0.411 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -4.743 3.003 -0.891 0.00 0.00 +0.001 A ATOM 22 C LIG 1 -4.629 1.632 -1.129 0.00 0.00 +0.010 A ENDBRANCH 16 17 ENDBRANCH 5 7 ENDBRANCH 3 5 BRANCH 1 23 ATOM 23 C LIG 1 0.682 1.255 -0.221 0.00 0.00 +0.162 C BRANCH 23 24 ATOM 24 C LIG 1 1.695 0.149 0.181 0.00 0.00 +0.234 C ATOM 25 N LIG 1 3.014 0.540 0.152 0.00 0.00 -0.301 N ATOM 26 H LIG 1 3.271 1.485 -0.117 0.00 0.00 +0.150 HD ATOM 27 O LIG 1 1.367 -0.997 0.483 0.00 0.00 -0.274 OA BRANCH 25 28 ATOM 28 C LIG 1 4.113 -0.368 0.507 0.00 0.00 +0.185 C BRANCH 28 29 ATOM 29 C LIG 1 4.481 -1.293 -0.678 0.00 0.00 +0.017 C ATOM 30 C LIG 1 5.019 -0.507 -1.884 0.00 0.00 +0.010 C BRANCH 29 31 ATOM 31 C LIG 1 5.478 -2.414 -0.319 0.00 0.00 +0.002 C ATOM 32 C LIG 1 4.987 -3.347 0.778 0.00 0.00 +0.004 C ENDBRANCH 29 31 ENDBRANCH 28 29 BRANCH 28 33 ATOM 33 C LIG 1 5.278 0.510 0.978 0.00 0.00 +0.328 C ATOM 34 O LIG 1 5.435 1.677 0.630 0.00 0.00 -0.249 OA BRANCH 33 35 ATOM 35 O LIG 1 6.099 -0.172 1.821 0.00 0.00 -0.467 OA ATOM 36 C LIG 1 7.208 0.589 2.300 0.00 0.00 +0.280 C ENDBRANCH 33 35 ENDBRANCH 28 33 ENDBRANCH 25 28 ENDBRANCH 23 24 BRANCH 23 37 ATOM 37 C LIG 1 0.294 2.222 0.934 0.00 0.00 +0.015 C ATOM 38 C LIG 1 1.525 2.918 1.535 0.00 0.00 +0.010 C BRANCH 37 40 ATOM 39 C LIG 1 -1.297 4.159 1.536 0.00 0.00 +0.004 C ATOM 40 C LIG 1 -0.727 3.275 0.435 0.00 0.00 +0.002 C ENDBRANCH 37 40 ENDBRANCH 23 37 ENDBRANCH 1 23 TORSDOF 12