REMARK Name = LIG000039 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -7.231 -0.689 1.879 0.00 0.00 +0.052 C ATOM 2 C LIG 1 -6.035 -0.752 0.984 0.00 0.00 -0.008 A ATOM 3 C LIG 1 -5.056 0.210 0.781 0.00 0.00 -0.029 A ATOM 4 C LIG 1 -5.024 1.520 1.514 0.00 0.00 +0.045 C ATOM 5 C LIG 1 -4.078 -0.220 -0.214 0.00 0.00 +0.035 A ATOM 6 C LIG 1 -3.009 0.610 -0.783 0.00 0.00 +0.076 C ATOM 7 N LIG 1 -1.813 0.200 -0.998 0.00 0.00 -0.271 NA ATOM 8 C LIG 1 -1.313 -1.136 -0.696 0.00 0.00 +0.183 C ATOM 9 C LIG 1 -2.082 -2.210 -1.386 0.00 0.00 +0.163 A ATOM 10 N LIG 1 -3.455 -2.375 -1.296 0.00 0.00 -0.275 N ATOM 11 C LIG 1 -3.693 -3.541 -2.019 0.00 0.00 +0.135 A ATOM 12 C LIG 1 -5.016 -4.129 -2.340 0.00 0.00 +0.088 C ATOM 13 N LIG 1 -2.552 -4.029 -2.462 0.00 0.00 -0.134 NA ATOM 14 N LIG 1 -1.548 -3.201 -2.068 0.00 0.00 -0.132 NA ATOM 15 C LIG 1 -4.305 -1.541 -0.560 0.00 0.00 +0.097 A ATOM 16 S LIG 1 -5.737 -2.165 0.083 0.00 0.00 -0.075 S ENDROOT BRANCH 6 17 ATOM 17 C LIG 1 -3.334 2.013 -1.177 0.00 0.00 +0.001 A ATOM 18 C LIG 1 -2.387 3.019 -0.942 0.00 0.00 +0.011 A ATOM 19 C LIG 1 -2.660 4.337 -1.312 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -3.873 4.646 -1.928 0.00 0.00 +0.041 A ATOM 21 CL LIG 1 -4.211 6.270 -2.383 0.00 0.00 -0.084 Cl ATOM 22 C LIG 1 -4.813 3.647 -2.181 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -4.544 2.326 -1.811 0.00 0.00 +0.011 A ENDBRANCH 6 17 BRANCH 8 24 ATOM 24 C LIG 1 -1.151 -1.391 0.801 0.00 0.00 +0.130 C BRANCH 24 25 ATOM 25 C LIG 1 -0.119 -0.467 1.413 0.00 0.00 +0.218 C ATOM 26 N LIG 1 1.226 -0.741 1.221 0.00 0.00 -0.298 N ATOM 27 C LIG 1 1.772 -1.946 0.575 0.00 0.00 +0.126 C ATOM 28 C LIG 1 3.204 -2.262 1.027 0.00 0.00 +0.127 C ATOM 29 N LIG 1 4.120 -1.132 0.847 0.00 0.00 -0.294 N ATOM 30 C LIG 1 5.484 -1.397 0.924 0.00 0.00 +0.250 C ATOM 31 O LIG 1 5.932 -2.496 1.254 0.00 0.00 -0.270 OA ATOM 32 C LIG 1 3.524 0.210 0.963 0.00 0.00 +0.127 C ATOM 33 C LIG 1 2.207 0.211 1.753 0.00 0.00 +0.126 C ATOM 34 O LIG 1 -0.494 0.513 2.062 0.00 0.00 -0.276 OA BRANCH 30 35 ATOM 35 C LIG 1 6.476 -0.333 0.633 0.00 0.00 +0.080 A ATOM 36 C LIG 1 7.646 -0.255 1.404 0.00 0.00 +0.129 A ATOM 37 C LIG 1 8.591 0.745 1.171 0.00 0.00 +0.048 A ATOM 38 C LIG 1 8.395 1.661 0.138 0.00 0.00 +0.033 A ATOM 39 C LIG 1 7.257 1.547 -0.664 0.00 0.00 +0.122 A ATOM 40 C LIG 1 6.298 0.554 -0.433 0.00 0.00 +0.046 A BRANCH 39 41 ATOM 41 S LIG 1 6.985 2.707 -1.970 0.00 0.00 +0.147 S ATOM 42 F LIG 1 7.981 3.923 -1.725 0.00 0.00 -0.056 F ATOM 43 O LIG 1 7.412 2.080 -3.202 0.00 0.00 -0.138 OA ATOM 44 O LIG 1 5.655 3.250 -1.786 0.00 0.00 -0.138 OA ENDBRANCH 39 41 BRANCH 36 45 ATOM 45 O LIG 1 7.933 -1.142 2.406 0.00 0.00 -0.506 OA ATOM 46 H LIG 1 7.358 -1.931 2.281 0.00 0.00 +0.292 HD ENDBRANCH 36 45 ENDBRANCH 30 35 ENDBRANCH 24 25 ENDBRANCH 8 24 TORSDOF 6