REMARK Name = BDB003972 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.508 -1.055 0.057 0.00 0.00 -0.290 N ATOM 2 C LIG 1 -2.775 0.182 0.656 0.00 0.00 +0.070 A ATOM 3 C LIG 1 -4.163 0.337 0.727 0.00 0.00 +0.071 A ATOM 4 C LIG 1 -4.728 1.486 1.242 0.00 0.00 +0.028 A ATOM 5 C LIG 1 -3.861 2.481 1.709 0.00 0.00 +0.002 A ATOM 6 C LIG 1 -2.464 2.315 1.647 0.00 0.00 +0.002 A ATOM 7 N LIG 1 -4.753 -0.815 0.174 0.00 0.00 -0.280 N ATOM 8 C LIG 1 -1.904 1.153 1.109 0.00 0.00 +0.028 A ATOM 9 C LIG 1 -3.726 -1.666 -0.293 0.00 0.00 +0.331 A ATOM 10 O LIG 1 -3.870 -2.721 -0.891 0.00 0.00 -0.246 OA ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 -6.164 -1.086 -0.031 0.00 0.00 +0.178 C ATOM 12 C LIG 1 -6.791 -0.144 -1.076 0.00 0.00 +0.242 C ATOM 13 O LIG 1 -6.250 0.861 -1.532 0.00 0.00 -0.273 OA ATOM 14 N LIG 1 -8.010 -0.542 -1.573 0.00 0.00 -0.255 N ATOM 15 H LIG 1 -8.149 -0.091 -2.473 0.00 0.00 +0.158 HD ATOM 16 C LIG 1 -9.168 -0.281 -0.896 0.00 0.00 +0.219 C ATOM 17 O LIG 1 -10.105 0.241 -1.501 0.00 0.00 -0.275 OA ATOM 18 C LIG 1 -9.251 -0.528 0.591 0.00 0.00 +0.096 C ATOM 19 C LIG 1 -8.370 -1.646 1.124 0.00 0.00 +0.012 C ATOM 20 C LIG 1 -6.923 -1.195 1.292 0.00 0.00 +0.035 C ENDBRANCH 7 11 BRANCH 1 21 ATOM 21 C LIG 1 -1.208 -1.543 -0.329 0.00 0.00 +0.155 C BRANCH 21 22 ATOM 22 C LIG 1 -0.830 -1.126 -1.752 0.00 0.00 +0.181 C BRANCH 22 23 ATOM 23 O LIG 1 0.522 -1.481 -2.055 0.00 0.00 -0.376 OA BRANCH 23 24 ATOM 24 C LIG 1 1.453 -0.468 -1.674 0.00 0.00 +0.188 C BRANCH 24 25 ATOM 25 C LIG 1 2.875 -0.969 -1.919 0.00 0.00 +0.188 C BRANCH 25 26 ATOM 26 O LIG 1 3.836 0.024 -1.566 0.00 0.00 -0.376 OA BRANCH 26 27 ATOM 27 C LIG 1 4.169 0.887 -2.653 0.00 0.00 +0.178 C BRANCH 27 28 ATOM 28 C LIG 1 5.101 2.006 -2.173 0.00 0.00 +0.135 C BRANCH 28 30 ATOM 29 C LIG 1 6.612 1.300 -0.359 0.00 0.00 +0.401 C ATOM 30 N LIG 1 6.366 1.498 -1.685 0.00 0.00 -0.279 N ATOM 31 H LIG 1 6.998 1.021 -2.310 0.00 0.00 +0.152 HD ATOM 32 O LIG 1 5.911 1.692 0.559 0.00 0.00 -0.226 OA BRANCH 29 33 ATOM 33 O LIG 1 7.768 0.606 -0.241 0.00 0.00 -0.445 OA BRANCH 33 35 ATOM 34 C LIG 1 7.304 -0.705 1.793 0.00 0.00 +0.055 C ATOM 35 C LIG 1 8.274 0.232 1.065 0.00 0.00 +0.107 C ATOM 36 C LIG 1 8.618 1.467 1.905 0.00 0.00 +0.055 C ATOM 37 C LIG 1 9.572 -0.538 0.774 0.00 0.00 +0.055 C ENDBRANCH 33 35 ENDBRANCH 29 33 ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 12