REMARK Name = LIG000923 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.482 -2.727 -3.581 0.00 0.00 +0.052 C ATOM 2 C LIG 1 -2.926 -1.779 -2.565 0.00 0.00 -0.008 A ATOM 3 C LIG 1 -2.896 -1.915 -1.183 0.00 0.00 -0.029 A ATOM 4 C LIG 1 -3.411 -3.129 -0.465 0.00 0.00 +0.045 C ATOM 5 C LIG 1 -2.307 -0.745 -0.542 0.00 0.00 +0.035 A ATOM 6 C LIG 1 -2.272 -0.481 0.899 0.00 0.00 +0.076 C ATOM 7 N LIG 1 -1.250 -0.018 1.520 0.00 0.00 -0.271 NA ATOM 8 C LIG 1 0.030 0.332 0.913 0.00 0.00 +0.183 C ATOM 9 C LIG 1 -0.101 1.333 -0.187 0.00 0.00 +0.163 A ATOM 10 N LIG 1 -0.941 1.201 -1.282 0.00 0.00 -0.275 N ATOM 11 C LIG 1 -0.622 2.304 -2.071 0.00 0.00 +0.135 A ATOM 12 C LIG 1 -1.328 2.744 -3.298 0.00 0.00 +0.088 C ATOM 13 N LIG 1 0.383 2.962 -1.529 0.00 0.00 -0.134 NA ATOM 14 N LIG 1 0.710 2.357 -0.358 0.00 0.00 -0.132 NA ATOM 15 C LIG 1 -1.790 0.110 -1.499 0.00 0.00 +0.097 A ATOM 16 S LIG 1 -2.187 -0.336 -3.079 0.00 0.00 -0.075 S ENDROOT BRANCH 6 17 ATOM 17 C LIG 1 -3.511 -0.729 1.697 0.00 0.00 +0.001 A ATOM 18 C LIG 1 -3.390 -1.215 3.007 0.00 0.00 +0.011 A ATOM 19 C LIG 1 -4.532 -1.442 3.780 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -5.792 -1.171 3.249 0.00 0.00 +0.041 A ATOM 21 CL LIG 1 -7.198 -1.454 4.197 0.00 0.00 -0.084 Cl ATOM 22 C LIG 1 -5.921 -0.666 1.955 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -4.780 -0.439 1.178 0.00 0.00 +0.011 A ENDBRANCH 6 17 BRANCH 8 24 ATOM 24 C LIG 1 0.841 -0.896 0.496 0.00 0.00 +0.130 C BRANCH 24 25 ATOM 25 C LIG 1 2.335 -0.743 0.755 0.00 0.00 +0.220 C ATOM 26 N LIG 1 2.909 0.390 0.211 0.00 0.00 -0.285 N ATOM 27 H LIG 1 2.310 1.028 -0.310 0.00 0.00 +0.155 HD ATOM 28 O LIG 1 2.932 -1.631 1.359 0.00 0.00 -0.275 OA BRANCH 26 29 ATOM 29 C LIG 1 4.252 0.808 0.308 0.00 0.00 +0.033 A ATOM 30 C LIG 1 4.593 1.997 -0.355 0.00 0.00 +0.025 A ATOM 31 C LIG 1 5.899 2.493 -0.312 0.00 0.00 +0.031 A ATOM 32 C LIG 1 6.869 1.798 0.409 0.00 0.00 +0.122 A ATOM 33 C LIG 1 6.548 0.615 1.077 0.00 0.00 +0.031 A ATOM 34 C LIG 1 5.239 0.123 1.022 0.00 0.00 +0.025 A BRANCH 32 35 ATOM 35 S LIG 1 8.528 2.408 0.504 0.00 0.00 +0.147 S ATOM 36 F LIG 1 8.801 2.702 2.044 0.00 0.00 -0.056 F ATOM 37 O LIG 1 9.420 1.324 0.144 0.00 0.00 -0.138 OA ATOM 38 O LIG 1 8.585 3.700 -0.149 0.00 0.00 -0.138 OA ENDBRANCH 32 35 ENDBRANCH 26 29 ENDBRANCH 24 25 ENDBRANCH 8 24 TORSDOF 5