REMARK Name = LIG000077 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.702 -1.582 1.127 0.00 0.00 -0.299 N ATOM 2 H LIG 1 1.064 -1.718 0.178 0.00 0.00 +0.154 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 1.079 -0.327 1.645 0.00 0.00 +0.045 A ATOM 4 C LIG 1 2.007 0.467 0.985 0.00 0.00 +0.071 A ATOM 5 C LIG 1 2.680 0.248 -0.292 0.00 0.00 +0.256 C ATOM 6 N LIG 1 3.479 1.332 -0.517 0.00 0.00 -0.222 N ATOM 7 C LIG 1 3.380 2.243 0.500 0.00 0.00 +0.255 C ATOM 8 O LIG 1 3.958 3.303 0.635 0.00 0.00 -0.270 OA ATOM 9 O LIG 1 2.487 -0.728 -0.993 0.00 0.00 -0.269 OA ATOM 10 C LIG 1 2.432 1.693 1.467 0.00 0.00 +0.051 A ATOM 11 C LIG 1 1.971 2.210 2.659 0.00 0.00 +0.014 A ATOM 12 C LIG 1 1.056 1.432 3.369 0.00 0.00 +0.003 A ATOM 13 C LIG 1 0.627 0.179 2.873 0.00 0.00 +0.024 A BRANCH 6 14 ATOM 14 C LIG 1 4.299 1.546 -1.702 0.00 0.00 +0.171 C ATOM 15 C LIG 1 3.396 1.562 -2.934 0.00 0.00 +0.240 C ATOM 16 O LIG 1 2.394 2.272 -3.015 0.00 0.00 -0.273 OA ATOM 17 N LIG 1 3.720 0.696 -3.948 0.00 0.00 -0.255 N ATOM 18 H LIG 1 3.091 0.719 -4.740 0.00 0.00 +0.158 HD ATOM 19 C LIG 1 4.396 -0.488 -3.811 0.00 0.00 +0.219 C ATOM 20 O LIG 1 4.310 -1.361 -4.671 0.00 0.00 -0.275 OA ATOM 21 C LIG 1 5.181 -0.694 -2.539 0.00 0.00 +0.098 C ATOM 22 C LIG 1 5.500 0.613 -1.835 0.00 0.00 +0.041 C ENDBRANCH 6 14 ENDBRANCH 1 3 BRANCH 1 25 ATOM 23 C LIG 1 -2.691 -2.346 2.011 0.00 0.00 +0.236 A ATOM 24 N LIG 1 -1.556 -1.661 1.924 0.00 0.00 -0.198 NA ATOM 25 C LIG 1 -0.535 -2.249 1.280 0.00 0.00 +0.128 A ATOM 26 C LIG 1 -0.648 -3.533 0.779 0.00 0.00 +0.063 A ATOM 27 C LIG 1 -1.860 -4.161 0.956 0.00 0.00 +0.118 A ATOM 28 N LIG 1 -2.904 -3.588 1.576 0.00 0.00 -0.222 NA BRANCH 23 29 ATOM 29 N LIG 1 -3.756 -1.835 2.740 0.00 0.00 -0.184 N ATOM 30 H LIG 1 -4.596 -2.396 2.688 0.00 0.00 +0.177 HD BRANCH 29 31 ATOM 31 S LIG 1 -3.975 -0.197 2.854 0.00 0.00 +0.075 S ATOM 32 O LIG 1 -5.351 -0.009 3.271 0.00 0.00 -0.150 OA ATOM 33 O LIG 1 -2.898 0.401 3.614 0.00 0.00 -0.150 OA BRANCH 31 40 ATOM 34 C LIG 1 -6.045 0.328 -1.949 0.00 0.00 +0.045 C ATOM 35 C LIG 1 -4.888 0.597 -1.027 0.00 0.00 -0.030 A ATOM 36 C LIG 1 -3.747 1.298 -1.454 0.00 0.00 +0.044 A ATOM 37 CL LIG 1 -3.600 1.880 -3.074 0.00 0.00 -0.083 Cl ATOM 38 C LIG 1 -2.690 1.549 -0.572 0.00 0.00 +0.022 A ATOM 39 C LIG 1 -2.754 1.099 0.746 0.00 0.00 +0.030 A ATOM 40 C LIG 1 -3.874 0.383 1.172 0.00 0.00 +0.109 A ATOM 41 C LIG 1 -4.944 0.144 0.301 0.00 0.00 +0.033 A ENDBRANCH 31 40 ENDBRANCH 29 31 ENDBRANCH 23 29 ENDBRANCH 1 25 TORSDOF 6