REMARK Name = LIG001219 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.786 -1.135 2.385 0.00 0.00 +0.147 A ATOM 2 C LIG 1 -3.279 -2.141 3.212 0.00 0.00 +0.099 A ATOM 3 CL LIG 1 -4.770 -2.953 2.940 0.00 0.00 -0.078 Cl ATOM 4 C LIG 1 -2.500 -2.471 4.293 0.00 0.00 +0.137 A ATOM 5 N LIG 1 -1.334 -1.865 4.580 0.00 0.00 -0.221 NA ATOM 6 C LIG 1 -0.932 -0.897 3.748 0.00 0.00 +0.217 A ATOM 7 N LIG 1 -1.602 -0.532 2.645 0.00 0.00 -0.198 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 -3.575 -0.745 1.261 0.00 0.00 -0.297 N ATOM 9 H LIG 1 -4.521 -0.557 1.620 0.00 0.00 +0.154 HD BRANCH 8 11 ATOM 10 C LIG 1 -4.218 0.823 -0.544 0.00 0.00 +0.110 A ATOM 11 C LIG 1 -3.244 0.104 0.179 0.00 0.00 +0.058 A ATOM 12 C LIG 1 -1.929 0.155 -0.313 0.00 0.00 +0.025 A ATOM 13 C LIG 1 -1.578 0.954 -1.408 0.00 0.00 +0.002 A ATOM 14 C LIG 1 -2.541 1.720 -2.050 0.00 0.00 +0.002 A ATOM 15 C LIG 1 -3.863 1.658 -1.619 0.00 0.00 +0.029 A BRANCH 10 16 ATOM 16 S LIG 1 -5.946 0.767 -0.100 0.00 0.00 +0.001 S ATOM 17 O LIG 1 -6.023 0.285 1.271 0.00 0.00 -0.169 OA ATOM 18 O LIG 1 -6.518 2.060 -0.433 0.00 0.00 -0.169 OA BRANCH 16 20 ATOM 19 C LIG 1 -6.647 -0.091 -2.637 0.00 0.00 +0.032 C ATOM 20 C LIG 1 -6.695 -0.472 -1.161 0.00 0.00 +0.130 C ATOM 21 C LIG 1 -6.109 -1.863 -0.939 0.00 0.00 +0.032 C ENDBRANCH 16 20 ENDBRANCH 10 16 ENDBRANCH 8 11 ENDBRANCH 1 8 BRANCH 6 22 ATOM 22 N LIG 1 0.231 -0.269 4.138 0.00 0.00 -0.309 N ATOM 23 H LIG 1 0.656 -0.873 4.835 0.00 0.00 +0.149 HD BRANCH 22 24 ATOM 24 C LIG 1 1.155 0.301 3.167 0.00 0.00 +0.090 C ATOM 25 C LIG 1 1.562 -0.650 2.032 0.00 0.00 +0.130 C ATOM 26 N LIG 1 2.614 -0.078 1.183 0.00 0.00 -0.296 N ATOM 27 C LIG 1 3.343 -0.959 0.385 0.00 0.00 +0.247 C ATOM 28 O LIG 1 3.090 -2.159 0.306 0.00 0.00 -0.270 OA ATOM 29 C LIG 1 2.655 1.384 1.058 0.00 0.00 +0.108 C ATOM 30 C LIG 1 1.286 2.018 1.284 0.00 0.00 +0.021 C ATOM 31 C LIG 1 0.690 1.671 2.650 0.00 0.00 +0.025 C BRANCH 27 32 ATOM 32 C LIG 1 4.479 -0.442 -0.411 0.00 0.00 +0.037 A ATOM 33 C LIG 1 4.534 -0.748 -1.775 0.00 0.00 +0.021 A ATOM 34 C LIG 1 5.604 -0.294 -2.561 0.00 0.00 -0.017 A ATOM 35 C LIG 1 6.637 0.465 -1.958 0.00 0.00 -0.018 A ATOM 36 C LIG 1 7.706 0.916 -2.749 0.00 0.00 +0.008 A ATOM 37 C LIG 1 7.758 0.624 -4.113 0.00 0.00 +0.001 A ATOM 38 C LIG 1 6.744 -0.125 -4.704 0.00 0.00 +0.001 A ATOM 39 C LIG 1 6.577 0.742 -0.582 0.00 0.00 +0.009 A ATOM 40 C LIG 1 5.674 -0.583 -3.933 0.00 0.00 +0.008 A ATOM 41 C LIG 1 5.509 0.285 0.192 0.00 0.00 +0.013 A ENDBRANCH 27 32 ENDBRANCH 22 24 ENDBRANCH 6 22 TORSDOF 7