REMARK Name = LIG000455 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.945 0.802 1.001 0.00 0.00 +0.030 C ATOM 2 C LIG 1 0.621 1.210 2.449 0.00 0.00 +0.026 C ATOM 3 C LIG 1 -0.529 2.216 2.508 0.00 0.00 +0.108 C ATOM 4 N LIG 1 -1.616 1.884 1.588 0.00 0.00 -0.301 N ATOM 5 C LIG 1 -2.624 2.826 1.419 0.00 0.00 +0.216 C ATOM 6 O LIG 1 -2.593 3.916 1.991 0.00 0.00 -0.276 OA ATOM 7 C LIG 1 -1.612 0.531 1.039 0.00 0.00 +0.108 C ATOM 8 C LIG 1 -0.310 0.257 0.284 0.00 0.00 +0.026 C ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 1.559 1.964 0.195 0.00 0.00 +0.232 C BRANCH 9 10 ATOM 10 O LIG 1 2.705 2.494 0.865 0.00 0.00 -0.492 OA BRANCH 10 14 ATOM 11 C LIG 1 6.546 1.897 -0.713 0.00 0.00 -0.037 A ATOM 12 C LIG 1 6.192 3.046 0.011 0.00 0.00 +0.008 A ATOM 13 C LIG 1 4.900 3.202 0.524 0.00 0.00 +0.046 A ATOM 14 C LIG 1 3.926 2.229 0.315 0.00 0.00 +0.121 A ATOM 15 C LIG 1 4.263 1.069 -0.374 0.00 0.00 +0.046 A ATOM 16 C LIG 1 5.556 0.908 -0.886 0.00 0.00 +0.008 A BRANCH 11 18 ATOM 17 C LIG 1 8.960 2.816 -0.969 0.00 0.00 +0.021 C ATOM 18 C LIG 1 7.954 1.688 -1.323 0.00 0.00 +0.015 C ATOM 19 C LIG 1 7.778 1.750 -2.864 0.00 0.00 +0.021 C BRANCH 18 20 ATOM 20 C LIG 1 8.584 0.367 -0.821 0.00 0.00 -0.037 A ATOM 21 C LIG 1 8.709 0.135 0.564 0.00 0.00 +0.008 A ATOM 22 C LIG 1 9.299 -1.034 1.062 0.00 0.00 +0.046 A ATOM 23 C LIG 1 9.782 -2.001 0.186 0.00 0.00 +0.121 A ATOM 24 C LIG 1 9.654 -1.794 -1.187 0.00 0.00 +0.046 A ATOM 25 C LIG 1 9.067 -0.625 -1.687 0.00 0.00 +0.008 A BRANCH 23 26 ATOM 26 O LIG 1 10.383 -3.178 0.535 0.00 0.00 -0.489 OA BRANCH 26 27 ATOM 27 C LIG 1 10.695 -3.362 1.915 0.00 0.00 +0.261 C BRANCH 27 28 ATOM 28 C LIG 1 11.491 -4.665 2.076 0.00 0.00 +0.166 C BRANCH 28 29 ATOM 29 C LIG 1 12.802 -4.690 1.280 0.00 0.00 +0.143 C ATOM 30 CL LIG 1 13.914 -3.360 1.706 0.00 0.00 -0.123 Cl ENDBRANCH 28 29 BRANCH 28 31 ATOM 31 O LIG 1 11.749 -4.935 3.458 0.00 0.00 -0.387 OA ATOM 32 H LIG 1 10.893 -5.034 3.910 0.00 0.00 +0.210 HD ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 18 20 ENDBRANCH 11 18 ENDBRANCH 10 14 ENDBRANCH 9 10 ENDBRANCH 1 9 BRANCH 5 33 ATOM 33 C LIG 1 -3.760 2.457 0.476 0.00 0.00 +0.096 C BRANCH 33 34 ATOM 34 C LIG 1 -4.765 3.598 0.303 0.00 0.00 +0.009 C BRANCH 34 35 ATOM 35 C LIG 1 -5.966 3.228 -0.573 0.00 0.00 +0.002 C BRANCH 35 36 ATOM 36 C LIG 1 -5.579 2.864 -2.011 0.00 0.00 +0.019 C BRANCH 36 37 ATOM 37 C LIG 1 -6.787 2.746 -2.946 0.00 0.00 +0.101 C BRANCH 37 38 ATOM 38 N LIG 1 -7.731 1.722 -2.516 0.00 0.00 -0.343 N ATOM 39 H LIG 1 -8.264 1.989 -1.681 0.00 0.00 +0.146 HD BRANCH 38 40 ATOM 40 C LIG 1 -7.434 0.365 -2.552 0.00 0.00 +0.040 A ATOM 41 C LIG 1 -8.091 -0.533 -1.718 0.00 0.00 +0.070 A ATOM 42 C LIG 1 -9.053 -0.291 -0.640 0.00 0.00 +0.256 C ATOM 43 N LIG 1 -9.396 -1.513 -0.126 0.00 0.00 -0.222 N ATOM 44 C LIG 1 -8.729 -2.522 -0.758 0.00 0.00 +0.255 C ATOM 45 O LIG 1 -8.768 -3.717 -0.536 0.00 0.00 -0.270 OA ATOM 46 O LIG 1 -9.442 0.812 -0.300 0.00 0.00 -0.269 OA ATOM 47 C LIG 1 -7.888 -1.902 -1.777 0.00 0.00 +0.051 A ATOM 48 C LIG 1 -7.015 -2.477 -2.676 0.00 0.00 +0.014 A ATOM 49 C LIG 1 -6.345 -1.613 -3.542 0.00 0.00 +0.003 A ATOM 50 C LIG 1 -6.561 -0.217 -3.486 0.00 0.00 +0.024 A BRANCH 43 51 ATOM 51 C LIG 1 -10.316 -1.679 0.992 0.00 0.00 +0.171 C ATOM 52 C LIG 1 -9.577 -2.337 2.157 0.00 0.00 +0.240 C ATOM 53 O LIG 1 -8.513 -1.904 2.599 0.00 0.00 -0.273 OA ATOM 54 N LIG 1 -10.134 -3.479 2.676 0.00 0.00 -0.255 N ATOM 55 H LIG 1 -9.632 -3.894 3.451 0.00 0.00 +0.158 HD ATOM 56 C LIG 1 -11.001 -4.333 2.045 0.00 0.00 +0.219 C ATOM 57 O LIG 1 -11.227 -5.449 2.505 0.00 0.00 -0.275 OA ATOM 58 C LIG 1 -11.607 -3.863 0.746 0.00 0.00 +0.098 C ATOM 59 C LIG 1 -11.643 -2.349 0.642 0.00 0.00 +0.041 C ENDBRANCH 43 51 ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 18