REMARK Name = LIG001961 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.119 -0.139 1.339 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -3.714 -1.515 1.724 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -4.165 -1.731 2.853 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -3.714 -2.575 0.872 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -4.148 -3.371 1.328 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -2.850 -2.924 -0.269 0.00 0.00 +0.168 C ATOM 7 C LIG 1 -1.376 -3.088 0.147 0.00 0.00 +0.101 C ATOM 8 S LIG 1 -0.549 -4.417 -0.812 0.00 0.00 -0.154 S ATOM 9 C LIG 1 0.958 -4.629 0.195 0.00 0.00 +0.104 C ATOM 10 C LIG 1 2.195 -4.121 -0.501 0.00 0.00 -0.037 A ATOM 11 C LIG 1 2.795 -2.913 -0.108 0.00 0.00 +0.009 A ATOM 12 C LIG 1 3.999 -2.470 -0.688 0.00 0.00 -0.037 A ATOM 13 C LIG 1 4.566 -3.242 -1.717 0.00 0.00 +0.004 A ATOM 14 C LIG 1 3.966 -4.430 -2.134 0.00 0.00 +0.001 A ATOM 15 C LIG 1 4.674 -1.175 -0.282 0.00 0.00 +0.104 C ATOM 16 S LIG 1 4.823 -0.935 1.518 0.00 0.00 -0.154 S ATOM 17 C LIG 1 3.341 0.110 1.802 0.00 0.00 +0.097 C ATOM 18 C LIG 1 3.594 1.621 1.917 0.00 0.00 +0.148 C ATOM 19 C LIG 1 4.253 2.223 0.654 0.00 0.00 +0.234 C ATOM 20 O LIG 1 5.468 2.457 0.644 0.00 0.00 -0.274 OA ATOM 21 N LIG 1 3.485 2.511 -0.453 0.00 0.00 -0.289 N ATOM 22 C LIG 1 2.057 2.247 -0.706 0.00 0.00 +0.162 C ATOM 23 C LIG 1 1.928 2.480 -2.222 0.00 0.00 +0.033 C ATOM 24 C LIG 1 2.985 3.535 -2.518 0.00 0.00 +0.021 C ATOM 25 C LIG 1 1.112 3.210 0.035 0.00 0.00 +0.234 C ATOM 26 O LIG 1 1.507 4.296 0.470 0.00 0.00 -0.274 OA ATOM 27 N LIG 1 -0.216 2.937 0.183 0.00 0.00 -0.302 N ATOM 28 H LIG 1 -0.647 3.680 0.724 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 -1.031 1.712 0.069 0.00 0.00 +0.169 C ATOM 30 C LIG 1 -0.725 0.713 1.208 0.00 0.00 +0.234 C ATOM 31 O LIG 1 0.391 0.641 1.724 0.00 0.00 -0.274 OA ATOM 32 C LIG 1 4.121 3.138 -1.599 0.00 0.00 +0.108 C ATOM 33 C LIG 1 2.790 -4.869 -1.527 0.00 0.00 +0.004 A ATOM 34 N LIG 1 -1.677 -0.180 1.617 0.00 0.00 -0.302 N ATOM 35 H LIG 1 -1.397 -0.688 2.452 0.00 0.00 +0.150 HD ENDROOT BRANCH 6 36 ATOM 36 C LIG 1 -3.063 -2.041 -1.514 0.00 0.00 +0.232 C ATOM 37 O LIG 1 -3.890 -1.138 -1.588 0.00 0.00 -0.274 OA ATOM 38 N LIG 1 -2.276 -2.321 -2.591 0.00 0.00 -0.328 N ATOM 39 H LIG 1 -1.699 -3.149 -2.641 0.00 0.00 +0.145 HD ATOM 40 H LIG 1 -2.437 -1.804 -3.448 0.00 0.00 +0.145 HD ENDBRANCH 6 36 BRANCH 18 41 ATOM 41 N LIG 1 4.450 1.912 3.102 0.00 0.00 -0.319 NA ATOM 42 H LIG 1 4.733 2.894 3.039 0.00 0.00 +0.119 HD ATOM 43 H LIG 1 5.327 1.400 2.954 0.00 0.00 +0.119 HD ENDBRANCH 18 41 BRANCH 1 44 ATOM 44 C LIG 1 -3.784 0.996 2.155 0.00 0.00 +0.034 C BRANCH 44 46 ATOM 45 C LIG 1 -6.162 0.575 1.284 0.00 0.00 +0.007 C ATOM 46 C LIG 1 -5.041 1.592 1.487 0.00 0.00 -0.015 C ATOM 47 C LIG 1 -5.558 2.768 2.321 0.00 0.00 +0.007 C ENDBRANCH 44 46 ENDBRANCH 1 44 BRANCH 29 48 ATOM 48 C LIG 1 -1.040 1.006 -1.284 0.00 0.00 +0.152 C BRANCH 48 49 ATOM 49 C LIG 1 -2.069 1.586 -2.208 0.00 0.00 +0.307 C ATOM 50 O LIG 1 -2.887 2.454 -1.951 0.00 0.00 -0.251 OA BRANCH 49 51 ATOM 51 O LIG 1 -2.024 1.017 -3.435 0.00 0.00 -0.481 OA ATOM 52 H LIG 1 -2.776 1.433 -3.913 0.00 0.00 +0.295 HD ENDBRANCH 49 51 ENDBRANCH 48 49 ENDBRANCH 29 48 TORSDOF 7