REMARK Name = LIG000378 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.701 1.266 -0.852 0.00 0.00 +0.251 C ATOM 2 N LIG 1 -0.686 0.970 0.045 0.00 0.00 -0.312 N ATOM 3 H LIG 1 -0.774 0.130 0.605 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -1.578 2.104 -1.742 0.00 0.00 -0.272 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -2.999 0.491 -0.592 0.00 0.00 +0.324 C BRANCH 5 6 ATOM 6 O LIG 1 -3.867 0.409 -1.714 0.00 0.00 -0.481 OA BRANCH 6 8 ATOM 7 C LIG 1 -6.211 0.691 -2.045 0.00 0.00 +0.151 A ATOM 8 C LIG 1 -4.964 1.223 -1.687 0.00 0.00 +0.148 A ATOM 9 C LIG 1 -4.856 2.593 -1.423 0.00 0.00 +0.049 A ATOM 10 C LIG 1 -5.983 3.415 -1.490 0.00 0.00 +0.019 A ATOM 11 C LIG 1 -7.216 2.874 -1.847 0.00 0.00 +0.020 A ATOM 12 BR LIG 1 -8.733 3.994 -1.953 0.00 0.00 -0.050 Br ATOM 13 C LIG 1 -7.340 1.516 -2.133 0.00 0.00 +0.047 A BRANCH 7 14 ATOM 14 S LIG 1 -6.347 -1.056 -2.335 0.00 0.00 +0.076 S ATOM 15 O LIG 1 -5.792 -1.750 -1.192 0.00 0.00 -0.150 OA ATOM 16 O LIG 1 -5.879 -1.295 -3.683 0.00 0.00 -0.150 OA BRANCH 14 17 ATOM 17 N LIG 1 -7.994 -1.354 -2.382 0.00 0.00 -0.213 N ATOM 18 H LIG 1 -8.289 -1.816 -3.246 0.00 0.00 +0.174 HD BRANCH 17 20 ATOM 19 C LIG 1 -10.015 -2.333 -1.476 0.00 0.00 +0.146 A ATOM 20 C LIG 1 -8.809 -1.628 -1.236 0.00 0.00 +0.090 A ATOM 21 C LIG 1 -8.521 -1.115 0.039 0.00 0.00 +0.041 A ATOM 22 C LIG 1 -9.432 -1.360 1.081 0.00 0.00 +0.046 A ATOM 23 C LIG 1 -10.583 -2.075 0.811 0.00 0.00 +0.171 A ATOM 24 O LIG 1 -11.320 -2.191 1.949 0.00 0.00 -0.354 OA ATOM 25 N LIG 1 -10.667 -1.551 2.991 0.00 0.00 -0.082 NA ATOM 26 C LIG 1 -9.537 -1.056 2.464 0.00 0.00 +0.088 A ATOM 27 C LIG 1 -8.584 -0.298 3.308 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -10.926 -2.583 -0.440 0.00 0.00 +0.097 A BRANCH 19 30 ATOM 29 C LIG 1 -11.402 -3.435 -3.084 0.00 0.00 +0.277 C ATOM 30 O LIG 1 -10.198 -2.739 -2.781 0.00 0.00 -0.493 OA ENDBRANCH 19 30 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 7 14 ENDBRANCH 6 8 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 2 31 ATOM 31 C LIG 1 0.648 1.524 -0.123 0.00 0.00 +0.106 C BRANCH 31 32 ATOM 32 C LIG 1 0.721 2.993 0.302 0.00 0.00 +0.037 C BRANCH 32 33 ATOM 33 C LIG 1 2.084 3.624 0.021 0.00 0.00 +0.106 C BRANCH 33 34 ATOM 34 N LIG 1 3.097 3.231 0.986 0.00 0.00 -0.312 N ATOM 35 H LIG 1 3.271 3.855 1.762 0.00 0.00 +0.149 HD ATOM 36 C LIG 1 3.969 2.182 0.751 0.00 0.00 +0.251 C ATOM 37 O LIG 1 3.869 1.446 -0.225 0.00 0.00 -0.272 OA BRANCH 36 38 ATOM 38 C LIG 1 5.029 2.004 1.848 0.00 0.00 +0.324 C BRANCH 38 39 ATOM 39 O LIG 1 6.196 1.287 1.490 0.00 0.00 -0.482 OA BRANCH 39 40 ATOM 40 C LIG 1 6.173 -0.071 1.468 0.00 0.00 +0.134 A ATOM 41 C LIG 1 7.372 -0.723 1.225 0.00 0.00 +0.091 A ATOM 42 C LIG 1 8.728 -0.207 0.990 0.00 0.00 +0.258 C ATOM 43 N LIG 1 9.545 -1.298 0.837 0.00 0.00 -0.222 N ATOM 44 C LIG 1 8.838 -2.466 0.894 0.00 0.00 +0.255 C ATOM 45 O LIG 1 9.238 -3.608 0.766 0.00 0.00 -0.270 OA ATOM 46 O LIG 1 9.042 0.969 0.944 0.00 0.00 -0.269 OA ATOM 47 C LIG 1 7.452 -2.104 1.166 0.00 0.00 +0.053 A ATOM 48 C LIG 1 6.352 -2.917 1.343 0.00 0.00 +0.014 A ATOM 49 C LIG 1 5.132 -2.287 1.588 0.00 0.00 +0.004 A ATOM 50 C LIG 1 5.043 -0.880 1.650 0.00 0.00 +0.046 A BRANCH 43 51 ATOM 51 C LIG 1 10.946 -1.245 0.446 0.00 0.00 +0.171 C ATOM 52 C LIG 1 11.045 -0.892 -1.040 0.00 0.00 +0.240 C ATOM 53 O LIG 1 10.145 -1.095 -1.853 0.00 0.00 -0.273 OA ATOM 54 N LIG 1 12.259 -0.391 -1.456 0.00 0.00 -0.255 N ATOM 55 H LIG 1 12.333 -0.175 -2.440 0.00 0.00 +0.158 HD ATOM 56 C LIG 1 13.344 -0.057 -0.685 0.00 0.00 +0.219 C ATOM 57 O LIG 1 14.362 0.409 -1.189 0.00 0.00 -0.275 OA ATOM 58 C LIG 1 13.241 -0.357 0.792 0.00 0.00 +0.098 C ATOM 59 C LIG 1 11.799 -0.287 1.273 0.00 0.00 +0.041 C ENDBRANCH 43 51 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 36 38 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 15