REMARK Name = LIG000399 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -7.499 -1.874 1.252 0.00 0.00 +0.052 C ATOM 2 C LIG 1 -6.126 -1.312 1.441 0.00 0.00 -0.008 A ATOM 3 C LIG 1 -5.355 -0.597 0.534 0.00 0.00 -0.029 A ATOM 4 C LIG 1 -5.795 -0.292 -0.867 0.00 0.00 +0.045 C ATOM 5 C LIG 1 -4.083 -0.190 1.119 0.00 0.00 +0.035 A ATOM 6 C LIG 1 -3.096 0.720 0.514 0.00 0.00 +0.076 C ATOM 7 N LIG 1 -1.824 0.521 0.543 0.00 0.00 -0.271 NA ATOM 8 C LIG 1 -1.263 -0.700 1.126 0.00 0.00 +0.183 C ATOM 9 C LIG 1 -1.491 -0.698 2.606 0.00 0.00 +0.163 A ATOM 10 N LIG 1 -2.766 -0.773 3.144 0.00 0.00 -0.275 N ATOM 11 C LIG 1 -2.542 -0.902 4.510 0.00 0.00 +0.135 A ATOM 12 C LIG 1 -3.576 -0.967 5.570 0.00 0.00 +0.088 C ATOM 13 N LIG 1 -1.246 -0.874 4.750 0.00 0.00 -0.134 NA ATOM 14 N LIG 1 -0.589 -0.741 3.562 0.00 0.00 -0.132 NA ATOM 15 C LIG 1 -3.935 -0.761 2.373 0.00 0.00 +0.097 A ATOM 16 S LIG 1 -5.317 -1.557 2.920 0.00 0.00 -0.075 S ENDROOT BRANCH 6 17 ATOM 17 C LIG 1 -3.585 1.978 -0.125 0.00 0.00 +0.001 A ATOM 18 C LIG 1 -4.650 2.707 0.421 0.00 0.00 +0.011 A ATOM 19 C LIG 1 -5.074 3.888 -0.194 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -4.429 4.342 -1.345 0.00 0.00 +0.041 A ATOM 21 CL LIG 1 -4.957 5.795 -2.100 0.00 0.00 -0.084 Cl ATOM 22 C LIG 1 -3.359 3.631 -1.885 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -2.932 2.451 -1.271 0.00 0.00 +0.011 A ENDBRANCH 6 17 BRANCH 8 24 ATOM 24 C LIG 1 0.236 -0.734 0.803 0.00 0.00 +0.130 C BRANCH 24 25 ATOM 25 C LIG 1 0.506 -1.121 -0.641 0.00 0.00 +0.218 C ATOM 26 N LIG 1 1.842 -1.189 -1.026 0.00 0.00 -0.298 N ATOM 27 C LIG 1 2.985 -0.916 -0.145 0.00 0.00 +0.126 C ATOM 28 C LIG 1 4.239 -0.473 -0.919 0.00 0.00 +0.127 C ATOM 29 N LIG 1 4.607 -1.397 -2.001 0.00 0.00 -0.293 N ATOM 30 C LIG 1 5.920 -1.738 -2.325 0.00 0.00 +0.263 C ATOM 31 O LIG 1 6.179 -2.796 -2.895 0.00 0.00 -0.268 OA ATOM 32 C LIG 1 3.543 -2.278 -2.492 0.00 0.00 +0.127 C ATOM 33 C LIG 1 2.154 -1.642 -2.386 0.00 0.00 +0.126 C ATOM 34 O LIG 1 -0.401 -1.391 -1.429 0.00 0.00 -0.276 OA BRANCH 30 35 ATOM 35 C LIG 1 6.967 -0.793 -1.989 0.00 0.00 +0.103 A ATOM 36 N LIG 1 6.876 0.576 -2.102 0.00 0.00 -0.334 N ATOM 37 H LIG 1 6.064 1.083 -2.437 0.00 0.00 +0.167 HD ATOM 38 C LIG 1 8.056 1.182 -1.731 0.00 0.00 +0.189 A ATOM 39 C LIG 1 8.937 0.167 -1.406 0.00 0.00 +0.050 A ATOM 40 C LIG 1 8.266 -1.065 -1.592 0.00 0.00 +0.034 A BRANCH 38 41 ATOM 41 S LIG 1 8.194 2.944 -1.762 0.00 0.00 +0.163 S ATOM 42 F LIG 1 9.322 3.305 -2.818 0.00 0.00 -0.055 F ATOM 43 O LIG 1 8.687 3.320 -0.457 0.00 0.00 -0.136 OA ATOM 44 O LIG 1 6.933 3.398 -2.309 0.00 0.00 -0.136 OA ENDBRANCH 38 41 ENDBRANCH 30 35 ENDBRANCH 24 25 ENDBRANCH 8 24 TORSDOF 5