REMARK Name = BDB036776 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.500 0.199 -0.049 0.00 0.00 +0.183 C ATOM 2 C LIG 1 -0.202 -0.208 0.682 0.00 0.00 +0.235 C ATOM 3 O LIG 1 -0.301 -1.491 1.314 0.00 0.00 -0.357 OA ATOM 4 C LIG 1 -1.322 -1.502 2.327 0.00 0.00 +0.175 C ATOM 5 C LIG 1 -2.683 -1.377 1.622 0.00 0.00 +0.172 C ATOM 6 C LIG 1 -2.722 -0.035 0.868 0.00 0.00 +0.171 C ENDROOT BRANCH 6 7 ATOM 7 N LIG 1 -3.985 0.144 0.163 0.00 0.00 -0.243 N ATOM 8 N LIG 1 -4.177 -0.356 -1.071 0.00 0.00 -0.065 NA ATOM 9 N LIG 1 -5.396 -0.007 -1.458 0.00 0.00 -0.129 NA ATOM 10 C LIG 1 -5.978 0.723 -0.451 0.00 0.00 +0.113 A ATOM 11 C LIG 1 -5.086 0.831 0.593 0.00 0.00 +0.139 A BRANCH 10 12 ATOM 12 C LIG 1 -7.321 1.273 -0.527 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -7.865 2.047 0.505 0.00 0.00 +0.048 A ATOM 14 C LIG 1 -9.157 2.554 0.388 0.00 0.00 +0.124 A ATOM 15 F LIG 1 -9.663 3.293 1.384 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -9.930 2.309 -0.740 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -9.403 1.541 -1.774 0.00 0.00 +0.003 A ATOM 18 C LIG 1 -8.106 1.028 -1.667 0.00 0.00 +0.010 A ENDBRANCH 10 12 ENDBRANCH 6 7 BRANCH 2 19 ATOM 19 C LIG 1 1.031 -0.111 -0.250 0.00 0.00 +0.247 C ATOM 20 N LIG 1 1.303 -1.123 -1.168 0.00 0.00 -0.301 N ATOM 21 C LIG 1 0.558 -2.368 -1.274 0.00 0.00 +0.132 C ATOM 22 O LIG 1 1.749 0.892 -0.168 0.00 0.00 -0.273 OA BRANCH 20 23 ATOM 23 C LIG 1 2.538 -1.034 -1.969 0.00 0.00 +0.126 C BRANCH 23 24 ATOM 24 C LIG 1 3.627 -2.079 -1.629 0.00 0.00 +0.123 C BRANCH 24 25 ATOM 25 N LIG 1 4.372 -1.815 -0.382 0.00 0.00 -0.331 N ATOM 26 C LIG 1 3.710 -2.160 0.871 0.00 0.00 +0.129 C BRANCH 25 27 ATOM 27 C LIG 1 5.233 -0.709 -0.402 0.00 0.00 +0.030 A ATOM 28 C LIG 1 6.267 -0.651 -1.357 0.00 0.00 +0.034 A ATOM 29 C LIG 1 7.145 0.449 -1.401 0.00 0.00 +0.021 A ATOM 30 C LIG 1 8.258 0.831 -2.182 0.00 0.00 +0.143 A ATOM 31 N LIG 1 8.765 2.011 -1.817 0.00 0.00 -0.179 NA ATOM 32 N LIG 1 7.969 2.390 -0.796 0.00 0.00 -0.267 N ATOM 33 C LIG 1 8.218 3.647 -0.131 0.00 0.00 +0.173 C ATOM 34 C LIG 1 6.983 1.485 -0.490 0.00 0.00 +0.069 A ATOM 35 C LIG 1 5.979 1.468 0.481 0.00 0.00 +0.030 A ATOM 36 C LIG 1 5.121 0.356 0.504 0.00 0.00 +0.025 A ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 2 19 BRANCH 1 38 ATOM 37 C LIG 1 -1.338 1.904 -1.716 0.00 0.00 +0.194 C ATOM 38 O LIG 1 -1.452 1.613 -0.327 0.00 0.00 -0.374 OA ENDBRANCH 1 38 BRANCH 5 39 ATOM 39 O LIG 1 -2.862 -2.490 0.738 0.00 0.00 -0.387 OA ATOM 40 H LIG 1 -2.015 -2.675 0.298 0.00 0.00 +0.210 HD ENDBRANCH 5 39 BRANCH 4 41 ATOM 41 C LIG 1 -1.200 -2.791 3.144 0.00 0.00 +0.190 C BRANCH 41 42 ATOM 42 O LIG 1 -2.098 -2.755 4.245 0.00 0.00 -0.392 OA ATOM 43 H LIG 1 -2.036 -3.618 4.692 0.00 0.00 +0.210 HD ENDBRANCH 41 42 ENDBRANCH 4 41 TORSDOF 11