REMARK Name = LIG001292 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.138 -1.302 -2.003 0.00 0.00 +0.030 C ATOM 2 C LIG 1 -1.437 0.015 -1.650 0.00 0.00 +0.026 C ATOM 3 C LIG 1 0.001 -0.225 -1.200 0.00 0.00 +0.108 C ATOM 4 N LIG 1 0.118 -1.238 -0.150 0.00 0.00 -0.301 N ATOM 5 C LIG 1 1.255 -1.342 0.662 0.00 0.00 +0.216 C ATOM 6 O LIG 1 1.501 -2.356 1.316 0.00 0.00 -0.276 OA ATOM 7 C LIG 1 -0.648 -2.469 -0.342 0.00 0.00 +0.108 C ATOM 8 C LIG 1 -2.089 -2.218 -0.774 0.00 0.00 +0.026 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 2.165 -0.120 0.729 0.00 0.00 +0.096 C BRANCH 9 10 ATOM 10 C LIG 1 3.442 -0.347 1.546 0.00 0.00 +0.009 C BRANCH 10 11 ATOM 11 C LIG 1 4.470 -1.183 0.775 0.00 0.00 +0.001 C BRANCH 11 12 ATOM 12 C LIG 1 5.751 -1.461 1.566 0.00 0.00 +0.003 C BRANCH 12 13 ATOM 13 C LIG 1 6.554 -0.230 1.990 0.00 0.00 +0.041 C BRANCH 13 14 ATOM 14 C LIG 1 6.920 0.695 0.831 0.00 0.00 +0.229 C BRANCH 14 15 ATOM 15 O LIG 1 7.816 1.716 1.277 0.00 0.00 -0.492 OA BRANCH 15 16 ATOM 16 C LIG 1 9.162 1.509 1.145 0.00 0.00 +0.121 A ATOM 17 C LIG 1 9.774 0.309 0.775 0.00 0.00 +0.059 A ATOM 18 C LIG 1 11.155 0.304 0.689 0.00 0.00 +0.053 A ATOM 19 C LIG 1 12.070 -0.771 0.316 0.00 0.00 +0.255 C ATOM 20 N LIG 1 13.338 -0.260 0.402 0.00 0.00 -0.222 N ATOM 21 C LIG 1 13.320 1.058 0.763 0.00 0.00 +0.255 C ATOM 22 O LIG 1 14.249 1.832 0.880 0.00 0.00 -0.270 OA ATOM 23 O LIG 1 11.714 -1.894 0.010 0.00 0.00 -0.270 OA ATOM 24 C LIG 1 11.919 1.421 0.965 0.00 0.00 +0.050 A ATOM 25 C LIG 1 11.347 2.616 1.343 0.00 0.00 +0.017 A ATOM 26 C LIG 1 9.950 2.648 1.433 0.00 0.00 +0.046 A BRANCH 20 27 ATOM 27 C LIG 1 14.525 -1.010 0.015 0.00 0.00 +0.171 C ATOM 28 C LIG 1 15.076 -0.425 -1.286 0.00 0.00 +0.240 C ATOM 29 O LIG 1 14.362 -0.131 -2.244 0.00 0.00 -0.273 OA ATOM 30 N LIG 1 16.431 -0.230 -1.345 0.00 0.00 -0.255 N ATOM 31 H LIG 1 16.769 0.133 -2.227 0.00 0.00 +0.158 HD ATOM 32 C LIG 1 17.225 0.108 -0.282 0.00 0.00 +0.219 C ATOM 33 O LIG 1 18.316 0.643 -0.463 0.00 0.00 -0.275 OA ATOM 34 C LIG 1 16.666 -0.127 1.099 0.00 0.00 +0.098 C ATOM 35 C LIG 1 15.572 -1.181 1.114 0.00 0.00 +0.041 C ENDBRANCH 20 27 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 5 9 BRANCH 1 36 ATOM 36 C LIG 1 -3.577 -1.071 -2.486 0.00 0.00 +0.232 C BRANCH 36 37 ATOM 37 O LIG 1 -4.329 -0.397 -1.480 0.00 0.00 -0.492 OA BRANCH 37 41 ATOM 38 C LIG 1 -8.262 0.876 -2.227 0.00 0.00 -0.037 A ATOM 39 C LIG 1 -7.608 0.065 -3.168 0.00 0.00 +0.008 A ATOM 40 C LIG 1 -6.296 -0.383 -2.957 0.00 0.00 +0.046 A ATOM 41 C LIG 1 -5.605 -0.029 -1.801 0.00 0.00 +0.121 A ATOM 42 C LIG 1 -6.242 0.769 -0.853 0.00 0.00 +0.046 A ATOM 43 C LIG 1 -7.548 1.219 -1.063 0.00 0.00 +0.008 A BRANCH 38 45 ATOM 44 C LIG 1 -10.412 0.825 -3.680 0.00 0.00 +0.021 C ATOM 45 C LIG 1 -9.702 1.406 -2.428 0.00 0.00 +0.015 C ATOM 46 C LIG 1 -9.572 2.932 -2.683 0.00 0.00 +0.021 C BRANCH 45 47 ATOM 47 C LIG 1 -10.598 1.053 -1.217 0.00 0.00 -0.037 A ATOM 48 C LIG 1 -10.697 -0.285 -0.791 0.00 0.00 +0.008 A ATOM 49 C LIG 1 -11.506 -0.644 0.291 0.00 0.00 +0.046 A ATOM 50 C LIG 1 -12.244 0.319 0.975 0.00 0.00 +0.121 A ATOM 51 C LIG 1 -12.153 1.649 0.576 0.00 0.00 +0.046 A ATOM 52 C LIG 1 -11.343 2.012 -0.510 0.00 0.00 +0.008 A BRANCH 50 53 ATOM 53 O LIG 1 -12.996 -0.163 2.009 0.00 0.00 -0.489 OA BRANCH 53 54 ATOM 54 C LIG 1 -13.935 0.733 2.601 0.00 0.00 +0.261 C BRANCH 54 55 ATOM 55 C LIG 1 -14.813 -0.015 3.616 0.00 0.00 +0.166 C BRANCH 55 56 ATOM 56 C LIG 1 -15.739 -1.077 3.010 0.00 0.00 +0.143 C ATOM 57 CL LIG 1 -14.884 -2.518 2.397 0.00 0.00 -0.123 Cl ENDBRANCH 55 56 BRANCH 55 58 ATOM 58 O LIG 1 -13.999 -0.588 4.646 0.00 0.00 -0.387 OA ATOM 59 H LIG 1 -13.386 -1.199 4.189 0.00 0.00 +0.210 HD ENDBRANCH 55 58 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 50 53 ENDBRANCH 45 47 ENDBRANCH 38 45 ENDBRANCH 37 41 ENDBRANCH 36 37 ENDBRANCH 1 36 TORSDOF 19