REMARK Name = LIG001796 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.499 2.148 1.358 0.00 0.00 +0.037 A ATOM 2 C LIG 1 0.406 1.712 2.342 0.00 0.00 +0.069 A ATOM 3 C LIG 1 1.456 2.528 2.764 0.00 0.00 +0.122 A ATOM 4 C LIG 1 1.608 3.790 2.189 0.00 0.00 +0.046 A ATOM 5 C LIG 1 0.706 4.241 1.225 0.00 0.00 +0.005 A ATOM 6 C LIG 1 -0.347 3.423 0.812 0.00 0.00 +0.023 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 -2.512 1.437 0.044 0.00 0.00 +0.220 C ATOM 8 N LIG 1 -1.488 1.229 0.948 0.00 0.00 -0.285 N ATOM 9 H LIG 1 -1.463 0.324 1.410 0.00 0.00 +0.155 HD ATOM 10 O LIG 1 -2.815 2.504 -0.487 0.00 0.00 -0.275 OA BRANCH 7 11 ATOM 11 C LIG 1 -3.246 0.163 -0.325 0.00 0.00 +0.130 C BRANCH 11 19 ATOM 12 C LIG 1 -10.758 2.328 -0.879 0.00 0.00 +0.052 C ATOM 13 C LIG 1 -9.505 1.591 -0.525 0.00 0.00 -0.008 A ATOM 14 C LIG 1 -8.717 0.786 -1.338 0.00 0.00 -0.029 A ATOM 15 C LIG 1 -9.001 0.554 -2.792 0.00 0.00 +0.045 C ATOM 16 C LIG 1 -7.598 0.212 -0.600 0.00 0.00 +0.035 A ATOM 17 C LIG 1 -6.665 -0.816 -1.092 0.00 0.00 +0.076 C ATOM 18 N LIG 1 -5.390 -0.774 -0.908 0.00 0.00 -0.271 NA ATOM 19 C LIG 1 -4.761 0.345 -0.198 0.00 0.00 +0.183 C ATOM 20 C LIG 1 -5.192 0.345 1.234 0.00 0.00 +0.163 A ATOM 21 N LIG 1 -6.505 0.593 1.598 0.00 0.00 -0.275 N ATOM 22 C LIG 1 -6.458 0.651 2.984 0.00 0.00 +0.135 A ATOM 23 C LIG 1 -7.607 0.859 3.896 0.00 0.00 +0.088 C ATOM 24 N LIG 1 -5.229 0.401 3.396 0.00 0.00 -0.134 NA ATOM 25 N LIG 1 -4.438 0.203 2.301 0.00 0.00 -0.132 NA ATOM 26 C LIG 1 -7.547 0.751 0.677 0.00 0.00 +0.097 A ATOM 27 S LIG 1 -8.874 1.720 1.055 0.00 0.00 -0.075 S BRANCH 17 28 ATOM 28 C LIG 1 -7.225 -2.003 -1.810 0.00 0.00 +0.001 A ATOM 29 C LIG 1 -8.457 -2.564 -1.445 0.00 0.00 +0.011 A ATOM 30 C LIG 1 -8.948 -3.683 -2.126 0.00 0.00 +0.020 A ATOM 31 C LIG 1 -8.207 -4.242 -3.165 0.00 0.00 +0.041 A ATOM 32 CL LIG 1 -8.818 -5.609 -4.011 0.00 0.00 -0.084 Cl ATOM 33 C LIG 1 -6.971 -3.704 -3.521 0.00 0.00 +0.020 A ATOM 34 C LIG 1 -6.477 -2.588 -2.840 0.00 0.00 +0.011 A ENDBRANCH 17 28 ENDBRANCH 11 19 ENDBRANCH 7 11 ENDBRANCH 1 8 BRANCH 3 35 ATOM 35 O LIG 1 2.414 2.197 3.682 0.00 0.00 -0.490 OA BRANCH 35 36 ATOM 36 C LIG 1 2.133 1.148 4.617 0.00 0.00 +0.257 C BRANCH 36 37 ATOM 37 C LIG 1 2.818 -0.151 4.185 0.00 0.00 +0.201 C BRANCH 37 38 ATOM 38 O LIG 1 1.915 -0.945 3.413 0.00 0.00 -0.374 OA BRANCH 38 39 ATOM 39 C LIG 1 2.576 -1.875 2.548 0.00 0.00 +0.188 C BRANCH 39 40 ATOM 40 C LIG 1 2.959 -1.223 1.217 0.00 0.00 +0.188 C BRANCH 40 41 ATOM 41 O LIG 1 1.772 -0.998 0.446 0.00 0.00 -0.376 OA BRANCH 41 42 ATOM 42 C LIG 1 1.937 0.015 -0.556 0.00 0.00 +0.178 C BRANCH 42 43 ATOM 43 C LIG 1 2.801 -0.425 -1.748 0.00 0.00 +0.129 C BRANCH 43 44 ATOM 44 N LIG 1 4.227 -0.450 -1.425 0.00 0.00 -0.341 N ATOM 45 H LIG 1 4.675 -1.360 -1.588 0.00 0.00 +0.146 HD BRANCH 44 46 ATOM 46 C LIG 1 5.098 0.623 -1.614 0.00 0.00 +0.042 A ATOM 47 C LIG 1 6.503 0.432 -1.614 0.00 0.00 +0.089 A ATOM 48 C LIG 1 7.396 1.496 -1.712 0.00 0.00 +0.102 A ATOM 49 N LIG 1 8.787 1.339 -1.694 0.00 0.00 -0.131 NA ATOM 50 N LIG 1 9.288 0.199 -1.640 0.00 0.00 -0.061 NA ATOM 51 N LIG 1 8.515 -0.923 -1.611 0.00 0.00 -0.198 N ATOM 52 C LIG 1 6.889 2.794 -1.820 0.00 0.00 +0.030 A ATOM 53 C LIG 1 5.516 3.019 -1.816 0.00 0.00 +0.004 A ATOM 54 C LIG 1 7.131 -0.897 -1.552 0.00 0.00 +0.280 A ATOM 55 O LIG 1 6.450 -1.918 -1.459 0.00 0.00 -0.265 OA ATOM 56 C LIG 1 4.634 1.943 -1.698 0.00 0.00 +0.024 A BRANCH 51 57 ATOM 57 C LIG 1 9.209 -2.211 -1.544 0.00 0.00 +0.199 C ATOM 58 C LIG 1 10.520 -2.185 -2.330 0.00 0.00 +0.244 C ATOM 59 O LIG 1 10.563 -2.160 -3.560 0.00 0.00 -0.273 OA ATOM 60 N LIG 1 11.680 -2.094 -1.594 0.00 0.00 -0.255 N ATOM 61 H LIG 1 12.530 -2.003 -2.134 0.00 0.00 +0.158 HD ATOM 62 C LIG 1 11.809 -1.867 -0.248 0.00 0.00 +0.219 C ATOM 63 O LIG 1 12.901 -1.606 0.248 0.00 0.00 -0.275 OA ATOM 64 C LIG 1 10.542 -1.888 0.572 0.00 0.00 +0.099 C ATOM 65 C LIG 1 9.441 -2.687 -0.109 0.00 0.00 +0.046 C ENDBRANCH 51 57 ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 3 35 TORSDOF 16