REMARK Name = LIG000496 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.353 -0.456 1.290 0.00 0.00 -0.038 A ATOM 2 C LIG 1 0.758 -1.583 0.693 0.00 0.00 -0.045 A ATOM 3 C LIG 1 1.496 -2.840 0.332 0.00 0.00 +0.044 C ATOM 4 C LIG 1 -0.634 -1.575 0.408 0.00 0.00 +0.030 A ATOM 5 C LIG 1 -1.452 -0.475 0.667 0.00 0.00 +0.076 A ATOM 6 C LIG 1 -0.826 0.673 1.161 0.00 0.00 +0.142 A ATOM 7 C LIG 1 0.530 0.676 1.494 0.00 0.00 +0.051 A ENDROOT BRANCH 1 12 ATOM 8 C LIG 1 6.678 -1.630 0.573 0.00 0.00 +0.240 C ATOM 9 N LIG 1 5.338 -1.336 0.761 0.00 0.00 -0.298 N ATOM 10 C LIG 1 4.551 -2.229 1.597 0.00 0.00 +0.108 C ATOM 11 C LIG 1 3.520 -1.473 2.436 0.00 0.00 +0.027 C ATOM 12 C LIG 1 2.804 -0.291 1.751 0.00 0.00 +0.022 C ATOM 13 C LIG 1 3.673 0.452 0.718 0.00 0.00 +0.027 C ATOM 14 C LIG 1 4.548 -0.470 -0.112 0.00 0.00 +0.108 C ATOM 15 O LIG 1 7.231 -2.640 1.002 0.00 0.00 -0.271 OA BRANCH 8 17 ATOM 16 C LIG 1 7.593 0.609 0.250 0.00 0.00 +0.056 C ATOM 17 C LIG 1 7.507 -0.659 -0.174 0.00 0.00 +0.071 C BRANCH 16 18 ATOM 18 C LIG 1 8.409 1.633 -0.440 0.00 0.00 +0.186 C ATOM 19 O LIG 1 7.940 2.756 -0.600 0.00 0.00 -0.287 OA BRANCH 18 23 ATOM 20 C LIG 1 12.371 0.821 -1.881 0.00 0.00 +0.120 A ATOM 21 C LIG 1 11.553 1.754 -2.520 0.00 0.00 +0.046 A ATOM 22 C LIG 1 10.262 2.002 -2.039 0.00 0.00 +0.015 A ATOM 23 C LIG 1 9.775 1.309 -0.925 0.00 0.00 +0.022 A ATOM 24 C LIG 1 10.597 0.381 -0.278 0.00 0.00 +0.015 A ATOM 25 C LIG 1 11.886 0.139 -0.762 0.00 0.00 +0.046 A BRANCH 20 27 ATOM 26 C LIG 1 14.212 1.199 -3.337 0.00 0.00 +0.277 C ATOM 27 O LIG 1 13.648 0.492 -2.240 0.00 0.00 -0.495 OA ENDBRANCH 20 27 ENDBRANCH 18 23 ENDBRANCH 16 18 ENDBRANCH 8 17 ENDBRANCH 1 12 BRANCH 5 28 ATOM 28 N LIG 1 -2.827 -0.430 0.409 0.00 0.00 -0.281 N ATOM 29 H LIG 1 -3.285 0.380 0.807 0.00 0.00 +0.155 HD BRANCH 28 30 ATOM 30 C LIG 1 -3.778 -1.373 0.050 0.00 0.00 +0.221 A ATOM 31 N LIG 1 -5.050 -0.950 0.142 0.00 0.00 -0.198 NA ATOM 32 C LIG 1 -6.054 -1.798 -0.166 0.00 0.00 +0.147 A ATOM 33 C LIG 1 -5.786 -3.092 -0.594 0.00 0.00 +0.099 A ATOM 34 CL LIG 1 -7.007 -4.225 -1.016 0.00 0.00 -0.078 Cl ATOM 35 C LIG 1 -4.459 -3.441 -0.667 0.00 0.00 +0.137 A ATOM 36 N LIG 1 -3.447 -2.607 -0.355 0.00 0.00 -0.221 NA BRANCH 32 37 ATOM 37 N LIG 1 -7.409 -1.364 -0.075 0.00 0.00 -0.297 N ATOM 38 H LIG 1 -7.936 -2.115 0.395 0.00 0.00 +0.154 HD BRANCH 37 39 ATOM 39 C LIG 1 -7.915 -0.082 0.253 0.00 0.00 +0.058 A ATOM 40 C LIG 1 -9.201 0.105 0.800 0.00 0.00 +0.110 A ATOM 41 C LIG 1 -9.677 1.386 1.135 0.00 0.00 +0.029 A ATOM 42 C LIG 1 -8.912 2.513 0.852 0.00 0.00 +0.002 A ATOM 43 C LIG 1 -7.677 2.360 0.235 0.00 0.00 +0.002 A ATOM 44 C LIG 1 -7.196 1.082 -0.070 0.00 0.00 +0.025 A BRANCH 40 45 ATOM 45 S LIG 1 -10.269 -1.275 1.173 0.00 0.00 +0.001 S ATOM 46 O LIG 1 -11.094 -0.888 2.303 0.00 0.00 -0.169 OA ATOM 47 O LIG 1 -9.423 -2.454 1.278 0.00 0.00 -0.169 OA BRANCH 45 48 ATOM 48 C LIG 1 -11.336 -1.480 -0.256 0.00 0.00 +0.130 C ATOM 49 C LIG 1 -10.559 -1.839 -1.517 0.00 0.00 +0.032 C ATOM 50 C LIG 1 -12.238 -0.274 -0.492 0.00 0.00 +0.032 C ENDBRANCH 45 48 ENDBRANCH 40 45 ENDBRANCH 37 39 ENDBRANCH 32 37 ENDBRANCH 28 30 ENDBRANCH 5 28 BRANCH 6 51 ATOM 51 O LIG 1 -1.594 1.792 1.395 0.00 0.00 -0.488 OA BRANCH 51 52 ATOM 52 C LIG 1 -1.285 2.855 0.477 0.00 0.00 +0.167 C ATOM 53 C LIG 1 -0.918 4.090 1.292 0.00 0.00 +0.051 C ATOM 54 C LIG 1 -2.525 3.123 -0.371 0.00 0.00 +0.051 C ENDBRANCH 51 52 ENDBRANCH 6 51 TORSDOF 13