REMARK Name = LIG000718 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.359 0.038 0.354 0.00 0.00 -0.176 NA ATOM 2 C LIG 1 -1.083 -0.050 0.674 0.00 0.00 +0.120 C ATOM 3 C LIG 1 -1.619 -1.313 -0.042 0.00 0.00 +0.027 C ATOM 4 C LIG 1 -0.347 -2.135 -0.420 0.00 0.00 +0.016 C ATOM 5 C LIG 1 -0.291 -3.603 0.082 0.00 0.00 +0.009 C ATOM 6 C LIG 1 -1.420 -3.931 1.069 0.00 0.00 -0.004 C ATOM 7 C LIG 1 -2.876 -3.644 0.540 0.00 0.00 -0.029 C ATOM 8 C LIG 1 -3.111 -4.096 -0.903 0.00 0.00 +0.011 C ATOM 9 C LIG 1 -4.028 -4.225 1.388 0.00 0.00 +0.011 C ATOM 10 C LIG 1 -1.643 -2.771 2.070 0.00 0.00 +0.009 C ATOM 11 C LIG 1 -2.507 -2.132 0.924 0.00 0.00 +0.006 C ATOM 12 C LIG 1 0.844 -1.337 0.136 0.00 0.00 +0.113 C ENDROOT BRANCH 1 13 ATOM 13 S LIG 1 0.811 1.218 -0.782 0.00 0.00 +0.061 S ATOM 14 O LIG 1 0.571 0.665 -2.099 0.00 0.00 -0.153 OA ATOM 15 O LIG 1 0.234 2.483 -0.381 0.00 0.00 -0.153 OA BRANCH 13 19 ATOM 16 C LIG 1 5.342 1.530 -0.093 0.00 0.00 -0.042 A ATOM 17 C LIG 1 4.421 1.876 0.913 0.00 0.00 +0.006 A ATOM 18 C LIG 1 3.042 1.782 0.699 0.00 0.00 +0.029 A ATOM 19 C LIG 1 2.563 1.334 -0.531 0.00 0.00 +0.105 A ATOM 20 C LIG 1 3.445 0.991 -1.551 0.00 0.00 +0.029 A ATOM 21 C LIG 1 4.822 1.088 -1.328 0.00 0.00 +0.006 A BRANCH 16 23 ATOM 22 C LIG 1 7.280 2.118 1.515 0.00 0.00 +0.015 C ATOM 23 C LIG 1 6.866 1.624 0.111 0.00 0.00 -0.013 C ATOM 24 C LIG 1 7.465 2.611 -0.915 0.00 0.00 +0.015 C ATOM 25 C LIG 1 7.503 0.232 -0.090 0.00 0.00 +0.015 C ENDBRANCH 16 23 ENDBRANCH 13 19 ENDBRANCH 1 13 BRANCH 3 26 ATOM 26 C LIG 1 -2.431 -0.875 -1.286 0.00 0.00 +0.242 C BRANCH 26 27 ATOM 27 O LIG 1 -3.407 0.128 -0.939 0.00 0.00 -0.450 OA BRANCH 27 28 ATOM 28 C LIG 1 -4.713 -0.214 -0.933 0.00 0.00 +0.405 C ATOM 29 N LIG 1 -5.580 0.791 -0.600 0.00 0.00 -0.251 N ATOM 30 H LIG 1 -6.530 0.446 -0.552 0.00 0.00 +0.158 HD ATOM 31 O LIG 1 -5.137 -1.341 -1.167 0.00 0.00 -0.226 OA BRANCH 29 32 ATOM 32 C LIG 1 -5.383 2.155 -0.314 0.00 0.00 +0.037 A ATOM 33 C LIG 1 -4.165 2.830 -0.419 0.00 0.00 +0.024 A ATOM 34 C LIG 1 -4.073 4.193 -0.105 0.00 0.00 +0.016 A ATOM 35 C LIG 1 -5.204 4.891 0.310 0.00 0.00 +0.013 A ATOM 36 I LIG 1 -5.064 6.910 0.774 0.00 0.00 -0.044 I ATOM 37 C LIG 1 -6.428 4.237 0.409 0.00 0.00 +0.016 A ATOM 38 C LIG 1 -6.514 2.877 0.096 0.00 0.00 +0.024 A ENDBRANCH 29 32 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 3 26 TORSDOF 7