REMARK Name = LIG001874 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.225 -1.311 0.833 0.00 0.00 +0.030 C ATOM 2 C LIG 1 1.062 -1.916 -0.577 0.00 0.00 +0.026 C ATOM 3 C LIG 1 -0.271 -1.569 -1.242 0.00 0.00 +0.108 C ATOM 4 N LIG 1 -1.374 -1.587 -0.288 0.00 0.00 -0.301 N ATOM 5 C LIG 1 -2.559 -2.230 -0.635 0.00 0.00 +0.216 C ATOM 6 O LIG 1 -2.701 -2.818 -1.707 0.00 0.00 -0.276 OA ATOM 7 C LIG 1 -1.223 -0.764 0.910 0.00 0.00 +0.108 C ATOM 8 C LIG 1 0.191 -0.212 1.089 0.00 0.00 +0.026 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -3.679 -2.187 0.400 0.00 0.00 +0.096 C BRANCH 9 10 ATOM 10 C LIG 1 -4.947 -2.920 -0.048 0.00 0.00 +0.011 C BRANCH 10 11 ATOM 11 C LIG 1 -5.760 -2.115 -1.070 0.00 0.00 +0.019 C BRANCH 11 12 ATOM 12 C LIG 1 -6.936 -2.906 -1.650 0.00 0.00 +0.101 C BRANCH 12 13 ATOM 13 N LIG 1 -7.910 -3.285 -0.631 0.00 0.00 -0.344 N ATOM 14 H LIG 1 -7.575 -4.012 -0.004 0.00 0.00 +0.146 HD BRANCH 13 15 ATOM 15 C LIG 1 -8.799 -2.391 -0.048 0.00 0.00 +0.028 A ATOM 16 C LIG 1 -9.105 -1.137 -0.594 0.00 0.00 +0.036 A ATOM 17 C LIG 1 -10.069 -0.366 0.032 0.00 0.00 +0.051 A ATOM 18 C LIG 1 -10.586 0.958 -0.306 0.00 0.00 +0.255 C ATOM 19 N LIG 1 -11.527 1.268 0.636 0.00 0.00 -0.222 N ATOM 20 C LIG 1 -11.695 0.242 1.528 0.00 0.00 +0.254 C ATOM 21 O LIG 1 -12.452 0.168 2.477 0.00 0.00 -0.270 OA ATOM 22 O LIG 1 -10.227 1.608 -1.268 0.00 0.00 -0.270 OA ATOM 23 C LIG 1 -10.748 -0.803 1.149 0.00 0.00 +0.050 A ATOM 24 C LIG 1 -10.505 -2.038 1.706 0.00 0.00 +0.015 A ATOM 25 C LIG 1 -9.530 -2.830 1.088 0.00 0.00 +0.024 A BRANCH 19 26 ATOM 26 C LIG 1 -12.380 2.448 0.618 0.00 0.00 +0.171 C ATOM 27 C LIG 1 -13.380 2.318 -0.535 0.00 0.00 +0.240 C ATOM 28 O LIG 1 -13.905 1.256 -0.861 0.00 0.00 -0.273 OA ATOM 29 N LIG 1 -13.691 3.478 -1.191 0.00 0.00 -0.255 N ATOM 30 H LIG 1 -14.400 3.375 -1.906 0.00 0.00 +0.158 HD ATOM 31 C LIG 1 -12.762 4.428 -1.517 0.00 0.00 +0.219 C ATOM 32 O LIG 1 -12.944 5.176 -2.475 0.00 0.00 -0.275 OA ATOM 33 C LIG 1 -11.480 4.435 -0.720 0.00 0.00 +0.098 C ATOM 34 C LIG 1 -11.641 3.787 0.646 0.00 0.00 +0.041 C ENDBRANCH 19 26 ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 5 9 BRANCH 1 35 ATOM 35 C LIG 1 2.653 -0.806 1.076 0.00 0.00 +0.232 C BRANCH 35 36 ATOM 36 O LIG 1 3.550 -1.906 0.923 0.00 0.00 -0.492 OA BRANCH 36 40 ATOM 37 C LIG 1 7.690 -1.443 1.466 0.00 0.00 -0.037 A ATOM 38 C LIG 1 7.096 -2.664 1.113 0.00 0.00 +0.008 A ATOM 39 C LIG 1 5.710 -2.767 0.942 0.00 0.00 +0.046 A ATOM 40 C LIG 1 4.880 -1.661 1.120 0.00 0.00 +0.121 A ATOM 41 C LIG 1 5.449 -0.441 1.472 0.00 0.00 +0.046 A ATOM 42 C LIG 1 6.836 -0.336 1.645 0.00 0.00 +0.008 A BRANCH 37 44 ATOM 43 C LIG 1 10.036 -2.535 1.289 0.00 0.00 +0.021 C ATOM 44 C LIG 1 9.214 -1.277 1.674 0.00 0.00 +0.015 C ATOM 45 C LIG 1 9.427 -1.079 3.198 0.00 0.00 +0.021 C BRANCH 44 46 ATOM 46 C LIG 1 9.768 -0.115 0.814 0.00 0.00 -0.037 A ATOM 47 C LIG 1 10.529 0.937 1.347 0.00 0.00 +0.008 A ATOM 48 C LIG 1 11.020 1.968 0.533 0.00 0.00 +0.046 A ATOM 49 C LIG 1 10.762 1.971 -0.835 0.00 0.00 +0.121 A ATOM 50 C LIG 1 10.010 0.933 -1.382 0.00 0.00 +0.046 A ATOM 51 C LIG 1 9.521 -0.097 -0.573 0.00 0.00 +0.008 A BRANCH 49 52 ATOM 52 O LIG 1 11.179 2.913 -1.734 0.00 0.00 -0.492 OA BRANCH 52 53 ATOM 53 C LIG 1 11.975 3.985 -1.230 0.00 0.00 +0.230 C BRANCH 53 54 ATOM 54 C LIG 1 12.332 4.910 -2.393 0.00 0.00 +0.057 C BRANCH 54 55 ATOM 55 C LIG 1 13.172 4.232 -3.471 0.00 0.00 +0.112 C ATOM 56 CL LIG 1 14.812 3.857 -2.888 0.00 0.00 -0.125 Cl ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 49 52 ENDBRANCH 44 46 ENDBRANCH 37 44 ENDBRANCH 36 40 ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 16