REMARK Name = LIG001446 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.808 -2.833 -0.511 0.00 0.00 +0.027 C ATOM 2 C LIG 1 1.809 -3.034 -1.665 0.00 0.00 +0.006 C ATOM 3 C LIG 1 2.990 -4.093 -1.461 0.00 0.00 -0.029 C ATOM 4 C LIG 1 1.858 -5.137 -1.799 0.00 0.00 -0.004 C ATOM 5 C LIG 1 0.886 -5.477 -0.660 0.00 0.00 +0.009 C ATOM 6 C LIG 1 3.660 -4.293 -0.100 0.00 0.00 +0.011 C ATOM 7 C LIG 1 4.117 -3.963 -2.508 0.00 0.00 +0.011 C ATOM 8 C LIG 1 1.249 -4.055 -2.721 0.00 0.00 +0.009 C ATOM 9 C LIG 1 0.294 -4.214 0.016 0.00 0.00 +0.016 C ATOM 10 C LIG 1 -1.240 -4.151 -0.131 0.00 0.00 +0.113 C ATOM 11 N LIG 1 -1.528 -2.705 -0.171 0.00 0.00 -0.176 NA ATOM 12 C LIG 1 -0.465 -2.110 -1.009 0.00 0.00 +0.120 C ENDROOT BRANCH 11 13 ATOM 13 S LIG 1 -3.131 -2.280 -0.550 0.00 0.00 +0.061 S ATOM 14 O LIG 1 -3.273 -2.476 -1.977 0.00 0.00 -0.153 OA ATOM 15 O LIG 1 -4.003 -2.946 0.393 0.00 0.00 -0.153 OA BRANCH 13 16 ATOM 16 C LIG 1 -3.161 -0.537 -0.161 0.00 0.00 +0.108 A ATOM 17 C LIG 1 -3.707 0.434 -1.013 0.00 0.00 -0.024 A ATOM 18 C LIG 1 -4.403 0.108 -2.305 0.00 0.00 +0.046 C ATOM 19 C LIG 1 -3.585 1.791 -0.644 0.00 0.00 +0.009 A ATOM 20 C LIG 1 -2.963 2.200 0.551 0.00 0.00 -0.042 A ATOM 21 C LIG 1 -2.464 1.193 1.393 0.00 0.00 +0.006 A ATOM 22 C LIG 1 -2.563 -0.155 1.047 0.00 0.00 +0.029 A BRANCH 20 23 ATOM 23 C LIG 1 -2.830 3.679 0.959 0.00 0.00 -0.013 C ATOM 24 C LIG 1 -3.611 3.924 2.267 0.00 0.00 +0.015 C ATOM 25 C LIG 1 -3.373 4.671 -0.094 0.00 0.00 +0.015 C ATOM 26 C LIG 1 -1.343 4.028 1.183 0.00 0.00 +0.015 C ENDBRANCH 20 23 ENDBRANCH 13 16 ENDBRANCH 11 13 BRANCH 1 27 ATOM 27 C LIG 1 1.412 -1.978 0.628 0.00 0.00 +0.242 C BRANCH 27 28 ATOM 28 O LIG 1 1.777 -0.681 0.123 0.00 0.00 -0.450 OA BRANCH 28 31 ATOM 29 N LIG 1 2.180 1.464 0.428 0.00 0.00 -0.251 N ATOM 30 H LIG 1 2.231 1.373 -0.577 0.00 0.00 +0.158 HD ATOM 31 C LIG 1 1.916 0.289 1.069 0.00 0.00 +0.405 C ATOM 32 O LIG 1 1.804 0.091 2.269 0.00 0.00 -0.226 OA BRANCH 29 36 ATOM 33 C LIG 1 2.655 5.369 1.935 0.00 0.00 +0.025 A ATOM 34 C LIG 1 2.428 4.320 2.825 0.00 0.00 +0.018 A ATOM 35 C LIG 1 2.274 3.012 2.350 0.00 0.00 +0.024 A ATOM 36 C LIG 1 2.345 2.744 0.982 0.00 0.00 +0.037 A ATOM 37 C LIG 1 2.580 3.802 0.095 0.00 0.00 +0.024 A ATOM 38 C LIG 1 2.733 5.109 0.568 0.00 0.00 +0.018 A BRANCH 33 40 ATOM 39 C LIG 1 2.941 7.826 2.832 0.00 0.00 +0.009 C ATOM 40 C LIG 1 2.809 6.705 2.422 0.00 0.00 -0.070 C ENDBRANCH 33 40 ENDBRANCH 29 36 ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 8