REMARK Name = LIG000642 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.657 1.051 1.698 0.00 0.00 +0.251 C ATOM 2 N LIG 1 -1.378 2.407 1.666 0.00 0.00 -0.313 N ATOM 3 H LIG 1 -2.104 3.065 1.923 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.802 0.188 1.519 0.00 0.00 -0.272 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -3.137 0.743 1.949 0.00 0.00 +0.324 C BRANCH 5 6 ATOM 6 O LIG 1 -3.422 -0.642 2.135 0.00 0.00 -0.481 OA BRANCH 6 8 ATOM 7 C LIG 1 -5.315 -1.749 1.209 0.00 0.00 +0.090 A ATOM 8 C LIG 1 -4.029 -1.205 1.039 0.00 0.00 +0.147 A ATOM 9 C LIG 1 -3.352 -1.307 -0.181 0.00 0.00 +0.097 A ATOM 10 C LIG 1 -4.051 -1.932 -1.210 0.00 0.00 +0.171 A ATOM 11 C LIG 1 -5.322 -2.465 -1.086 0.00 0.00 +0.046 A ATOM 12 C LIG 1 -5.600 -2.983 -2.376 0.00 0.00 +0.088 A ATOM 13 N LIG 1 -4.580 -2.778 -3.219 0.00 0.00 -0.082 NA ATOM 14 C LIG 1 -6.825 -3.676 -2.837 0.00 0.00 +0.070 C ATOM 15 O LIG 1 -3.606 -2.125 -2.480 0.00 0.00 -0.354 OA ATOM 16 C LIG 1 -5.978 -2.386 0.153 0.00 0.00 +0.041 A BRANCH 7 17 ATOM 17 N LIG 1 -5.995 -1.600 2.458 0.00 0.00 -0.213 N ATOM 18 H LIG 1 -5.390 -1.722 3.275 0.00 0.00 +0.174 HD BRANCH 17 19 ATOM 19 S LIG 1 -6.895 -0.175 2.681 0.00 0.00 +0.076 S ATOM 20 O LIG 1 -6.246 0.941 2.027 0.00 0.00 -0.150 OA ATOM 21 O LIG 1 -7.145 -0.111 4.109 0.00 0.00 -0.150 OA BRANCH 19 23 ATOM 22 C LIG 1 -8.697 -0.242 0.553 0.00 0.00 +0.147 A ATOM 23 C LIG 1 -8.451 -0.549 1.901 0.00 0.00 +0.151 A ATOM 24 C LIG 1 -9.453 -1.120 2.703 0.00 0.00 +0.047 A ATOM 25 C LIG 1 -10.700 -1.397 2.153 0.00 0.00 +0.020 A ATOM 26 BR LIG 1 -12.050 -2.172 3.224 0.00 0.00 -0.050 Br ATOM 27 C LIG 1 -10.958 -1.107 0.818 0.00 0.00 +0.019 A ATOM 28 C LIG 1 -9.961 -0.532 0.022 0.00 0.00 +0.049 A BRANCH 22 30 ATOM 29 C LIG 1 -7.931 0.685 -1.520 0.00 0.00 +0.277 C ATOM 30 O LIG 1 -7.676 0.289 -0.179 0.00 0.00 -0.493 OA ENDBRANCH 22 30 ENDBRANCH 19 23 ENDBRANCH 17 19 ENDBRANCH 7 17 ENDBRANCH 6 8 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 2 31 ATOM 31 C LIG 1 -0.025 2.903 1.505 0.00 0.00 +0.104 C BRANCH 31 32 ATOM 32 C LIG 1 0.660 3.095 2.851 0.00 0.00 +0.019 C BRANCH 32 33 ATOM 33 C LIG 1 2.168 3.360 2.775 0.00 0.00 +0.002 C BRANCH 33 34 ATOM 34 C LIG 1 2.585 4.639 2.042 0.00 0.00 +0.002 C BRANCH 34 35 ATOM 35 C LIG 1 2.760 4.562 0.517 0.00 0.00 +0.019 C BRANCH 35 36 ATOM 36 C LIG 1 3.855 3.601 0.040 0.00 0.00 +0.101 C BRANCH 36 37 ATOM 37 N LIG 1 3.335 2.242 -0.046 0.00 0.00 -0.344 N ATOM 38 H LIG 1 2.423 2.183 -0.494 0.00 0.00 +0.146 HD BRANCH 37 39 ATOM 39 C LIG 1 4.158 1.181 -0.432 0.00 0.00 +0.028 A ATOM 40 C LIG 1 5.557 1.246 -0.433 0.00 0.00 +0.036 A ATOM 41 C LIG 1 6.263 0.102 -0.761 0.00 0.00 +0.051 A ATOM 42 C LIG 1 7.704 -0.118 -0.865 0.00 0.00 +0.255 C ATOM 43 N LIG 1 7.878 -1.438 -1.185 0.00 0.00 -0.222 N ATOM 44 C LIG 1 6.677 -2.072 -1.361 0.00 0.00 +0.254 C ATOM 45 O LIG 1 6.466 -3.223 -1.693 0.00 0.00 -0.270 OA ATOM 46 O LIG 1 8.541 0.750 -0.709 0.00 0.00 -0.270 OA ATOM 47 C LIG 1 5.637 -1.091 -1.063 0.00 0.00 +0.050 A ATOM 48 C LIG 1 4.266 -1.213 -1.041 0.00 0.00 +0.015 A ATOM 49 C LIG 1 3.534 -0.067 -0.708 0.00 0.00 +0.024 A BRANCH 43 50 ATOM 50 C LIG 1 9.151 -2.054 -1.524 0.00 0.00 +0.171 C ATOM 51 C LIG 1 9.595 -1.568 -2.908 0.00 0.00 +0.240 C ATOM 52 O LIG 1 8.826 -1.126 -3.760 0.00 0.00 -0.273 OA ATOM 53 N LIG 1 10.935 -1.716 -3.189 0.00 0.00 -0.255 N ATOM 54 H LIG 1 11.229 -1.409 -4.106 0.00 0.00 +0.158 HD ATOM 55 C LIG 1 11.939 -2.095 -2.332 0.00 0.00 +0.219 C ATOM 56 O LIG 1 13.110 -2.125 -2.702 0.00 0.00 -0.275 OA ATOM 57 C LIG 1 11.520 -2.531 -0.947 0.00 0.00 +0.098 C ATOM 58 C LIG 1 10.256 -1.811 -0.499 0.00 0.00 +0.041 C ENDBRANCH 43 50 ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 16