REMARK Name = LIG000787 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.838 -0.192 -0.848 0.00 0.00 +0.183 C ATOM 2 C LIG 1 0.549 -1.585 -0.401 0.00 0.00 +0.163 A ATOM 3 N LIG 1 -0.613 -1.987 0.240 0.00 0.00 -0.275 N ATOM 4 C LIG 1 -0.363 -3.318 0.563 0.00 0.00 +0.135 A ATOM 5 N LIG 1 0.870 -3.632 0.220 0.00 0.00 -0.134 NA ATOM 6 C LIG 1 -1.328 -4.285 1.138 0.00 0.00 +0.088 C ATOM 7 C LIG 1 -1.681 -1.136 0.545 0.00 0.00 +0.097 A ATOM 8 S LIG 1 -2.650 -1.462 1.889 0.00 0.00 -0.075 S ATOM 9 C LIG 1 -3.449 0.036 1.768 0.00 0.00 -0.008 A ATOM 10 C LIG 1 -2.996 0.782 0.689 0.00 0.00 -0.029 A ATOM 11 C LIG 1 -3.478 2.172 0.390 0.00 0.00 +0.045 C ATOM 12 C LIG 1 -4.481 0.404 2.786 0.00 0.00 +0.052 C ATOM 13 C LIG 1 -2.011 0.045 -0.096 0.00 0.00 +0.035 A ATOM 14 C LIG 1 -1.452 0.463 -1.386 0.00 0.00 +0.076 C ATOM 15 N LIG 1 1.440 -2.553 -0.375 0.00 0.00 -0.132 NA ATOM 16 N LIG 1 -0.213 0.361 -1.696 0.00 0.00 -0.271 NA ENDROOT BRANCH 14 17 ATOM 17 C LIG 1 -2.382 1.006 -2.424 0.00 0.00 +0.001 A ATOM 18 C LIG 1 -1.930 2.024 -3.275 0.00 0.00 +0.011 A ATOM 19 C LIG 1 -2.773 2.539 -4.263 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -4.062 2.028 -4.408 0.00 0.00 +0.041 A ATOM 21 CL LIG 1 -5.102 2.663 -5.622 0.00 0.00 -0.084 Cl ATOM 22 C LIG 1 -4.514 1.002 -3.579 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -3.673 0.484 -2.589 0.00 0.00 +0.011 A ENDBRANCH 14 17 BRANCH 1 24 ATOM 24 C LIG 1 1.205 0.730 0.314 0.00 0.00 +0.130 C BRANCH 24 27 ATOM 25 N LIG 1 3.220 -0.509 0.971 0.00 0.00 -0.279 N ATOM 26 H LIG 1 2.640 -1.349 0.920 0.00 0.00 +0.155 HD ATOM 27 C LIG 1 2.694 0.718 0.622 0.00 0.00 +0.220 C ATOM 28 O LIG 1 3.331 1.767 0.598 0.00 0.00 -0.275 OA BRANCH 25 34 ATOM 29 C LIG 1 5.775 -0.002 1.500 0.00 0.00 +0.196 C ATOM 30 C LIG 1 6.558 -1.202 1.887 0.00 0.00 +0.270 C ATOM 31 O LIG 1 7.686 -1.491 2.202 0.00 0.00 -0.280 OA ATOM 32 C LIG 1 5.316 -1.998 1.741 0.00 0.00 +0.254 C ATOM 33 O LIG 1 5.058 -3.161 1.915 0.00 0.00 -0.282 OA ATOM 34 C LIG 1 4.640 -0.753 1.354 0.00 0.00 +0.131 C BRANCH 29 36 ATOM 35 C LIG 1 7.390 1.582 1.600 0.00 0.00 +0.277 C ATOM 36 O LIG 1 6.033 1.246 1.349 0.00 0.00 -0.489 OA ENDBRANCH 29 36 ENDBRANCH 25 34 ENDBRANCH 24 27 ENDBRANCH 1 24 TORSDOF 5