REMARK Name = LIG001462 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.673 0.816 1.403 0.00 0.00 +0.030 C ATOM 2 C LIG 1 1.999 2.197 1.311 0.00 0.00 +0.026 C ATOM 3 C LIG 1 0.874 2.236 0.282 0.00 0.00 +0.108 C ATOM 4 N LIG 1 -0.144 1.226 0.570 0.00 0.00 -0.301 N ATOM 5 C LIG 1 -1.484 1.554 0.385 0.00 0.00 +0.216 C ATOM 6 O LIG 1 -1.840 2.638 -0.075 0.00 0.00 -0.276 OA ATOM 7 C LIG 1 0.319 -0.064 1.080 0.00 0.00 +0.108 C ATOM 8 C LIG 1 1.799 -0.300 0.803 0.00 0.00 +0.026 C ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 4.068 0.829 0.757 0.00 0.00 +0.232 C BRANCH 9 10 ATOM 10 O LIG 1 4.662 -0.457 0.936 0.00 0.00 -0.492 OA BRANCH 10 14 ATOM 11 C LIG 1 8.567 -1.258 -0.386 0.00 0.00 -0.037 A ATOM 12 C LIG 1 7.774 -2.206 0.278 0.00 0.00 +0.008 A ATOM 13 C LIG 1 6.477 -1.891 0.697 0.00 0.00 +0.046 A ATOM 14 C LIG 1 5.934 -0.628 0.465 0.00 0.00 +0.121 A ATOM 15 C LIG 1 6.700 0.323 -0.200 0.00 0.00 +0.046 A ATOM 16 C LIG 1 7.999 0.010 -0.621 0.00 0.00 +0.008 A BRANCH 11 17 ATOM 17 C LIG 1 10.008 -1.554 -0.867 0.00 0.00 +0.015 C ATOM 18 C LIG 1 10.547 -2.935 -0.409 0.00 0.00 +0.021 C ATOM 19 C LIG 1 9.949 -1.612 -2.417 0.00 0.00 +0.021 C BRANCH 17 23 ATOM 20 C LIG 1 12.806 1.408 0.757 0.00 0.00 +0.120 A ATOM 21 C LIG 1 11.945 0.697 1.589 0.00 0.00 +0.046 A ATOM 22 C LIG 1 11.056 -0.243 1.061 0.00 0.00 +0.008 A ATOM 23 C LIG 1 11.001 -0.498 -0.323 0.00 0.00 -0.037 A ATOM 24 C LIG 1 11.879 0.223 -1.147 0.00 0.00 +0.008 A ATOM 25 C LIG 1 12.771 1.166 -0.614 0.00 0.00 +0.046 A BRANCH 20 27 ATOM 26 C LIG 1 14.513 3.053 0.588 0.00 0.00 +0.277 C ATOM 27 O LIG 1 13.622 2.298 1.399 0.00 0.00 -0.495 OA ENDBRANCH 20 27 ENDBRANCH 17 23 ENDBRANCH 11 17 ENDBRANCH 10 14 ENDBRANCH 9 10 ENDBRANCH 1 9 BRANCH 5 28 ATOM 28 C LIG 1 -2.502 0.484 0.764 0.00 0.00 +0.096 C BRANCH 28 29 ATOM 29 C LIG 1 -3.937 1.017 0.752 0.00 0.00 +0.011 C BRANCH 29 30 ATOM 30 C LIG 1 -4.962 -0.017 1.227 0.00 0.00 +0.019 C BRANCH 30 31 ATOM 31 C LIG 1 -5.191 -1.143 0.215 0.00 0.00 +0.101 C BRANCH 31 32 ATOM 32 N LIG 1 -6.105 -2.140 0.765 0.00 0.00 -0.344 N ATOM 33 H LIG 1 -5.738 -3.087 0.709 0.00 0.00 +0.146 HD BRANCH 32 34 ATOM 34 C LIG 1 -7.483 -2.088 0.551 0.00 0.00 +0.028 A ATOM 35 C LIG 1 -8.161 -0.938 0.125 0.00 0.00 +0.036 A ATOM 36 C LIG 1 -9.540 -0.989 0.030 0.00 0.00 +0.051 A ATOM 37 C LIG 1 -10.496 0.032 -0.396 0.00 0.00 +0.255 C ATOM 38 N LIG 1 -11.743 -0.515 -0.262 0.00 0.00 -0.222 N ATOM 39 C LIG 1 -11.674 -1.821 0.145 0.00 0.00 +0.254 C ATOM 40 O LIG 1 -12.578 -2.616 0.317 0.00 0.00 -0.270 OA ATOM 41 O LIG 1 -10.183 1.133 -0.806 0.00 0.00 -0.270 OA ATOM 42 C LIG 1 -10.261 -2.119 0.358 0.00 0.00 +0.050 A ATOM 43 C LIG 1 -9.643 -3.263 0.809 0.00 0.00 +0.015 A ATOM 44 C LIG 1 -8.247 -3.230 0.914 0.00 0.00 +0.024 A BRANCH 38 45 ATOM 45 C LIG 1 -12.981 0.104 -0.707 0.00 0.00 +0.171 C ATOM 46 C LIG 1 -13.049 0.060 -2.237 0.00 0.00 +0.240 C ATOM 47 O LIG 1 -12.426 -0.745 -2.929 0.00 0.00 -0.273 OA ATOM 48 N LIG 1 -13.924 0.949 -2.820 0.00 0.00 -0.255 N ATOM 49 H LIG 1 -13.983 0.912 -3.829 0.00 0.00 +0.158 HD ATOM 50 C LIG 1 -14.622 1.965 -2.215 0.00 0.00 +0.219 C ATOM 51 O LIG 1 -15.329 2.724 -2.871 0.00 0.00 -0.275 OA ATOM 52 C LIG 1 -14.523 2.051 -0.709 0.00 0.00 +0.098 C ATOM 53 C LIG 1 -13.181 1.535 -0.213 0.00 0.00 +0.041 C ENDBRANCH 38 45 ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 5 28 TORSDOF 13