REMARK Name = LIG000693 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.823 -1.110 -0.413 0.00 0.00 +0.030 C ATOM 2 C LIG 1 0.657 -0.393 0.294 0.00 0.00 +0.026 C ATOM 3 C LIG 1 -0.571 -0.284 -0.601 0.00 0.00 +0.108 C ATOM 4 N LIG 1 -1.046 -1.599 -1.039 0.00 0.00 -0.301 N ATOM 5 C LIG 1 -2.351 -1.870 -1.439 0.00 0.00 +0.216 C ATOM 6 O LIG 1 -2.706 -2.999 -1.778 0.00 0.00 -0.276 OA ATOM 7 C LIG 1 -0.064 -2.682 -1.087 0.00 0.00 +0.108 C ATOM 8 C LIG 1 1.331 -2.163 -1.422 0.00 0.00 +0.026 C ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 2.784 -1.731 0.616 0.00 0.00 +0.232 C BRANCH 9 10 ATOM 10 O LIG 1 3.223 -0.766 1.572 0.00 0.00 -0.492 OA BRANCH 10 14 ATOM 11 C LIG 1 6.490 1.798 0.944 0.00 0.00 -0.037 A ATOM 12 C LIG 1 6.134 0.869 -0.054 0.00 0.00 +0.008 A ATOM 13 C LIG 1 5.054 -0.008 0.108 0.00 0.00 +0.046 A ATOM 14 C LIG 1 4.298 0.022 1.275 0.00 0.00 +0.121 A ATOM 15 C LIG 1 4.635 0.939 2.271 0.00 0.00 +0.046 A ATOM 16 C LIG 1 5.713 1.817 2.111 0.00 0.00 +0.008 A BRANCH 11 18 ATOM 17 C LIG 1 7.268 3.734 -0.402 0.00 0.00 +0.021 C ATOM 18 C LIG 1 7.693 2.745 0.716 0.00 0.00 +0.015 C ATOM 19 C LIG 1 8.038 3.622 1.949 0.00 0.00 +0.021 C BRANCH 18 20 ATOM 20 C LIG 1 8.971 1.940 0.381 0.00 0.00 -0.037 A ATOM 21 C LIG 1 9.397 0.916 1.252 0.00 0.00 +0.008 A ATOM 22 C LIG 1 10.551 0.166 0.995 0.00 0.00 +0.046 A ATOM 23 C LIG 1 11.313 0.423 -0.140 0.00 0.00 +0.121 A ATOM 24 C LIG 1 10.908 1.434 -1.011 0.00 0.00 +0.046 A ATOM 25 C LIG 1 9.754 2.185 -0.756 0.00 0.00 +0.008 A BRANCH 23 26 ATOM 26 O LIG 1 12.455 -0.229 -0.512 0.00 0.00 -0.489 OA BRANCH 26 27 ATOM 27 C LIG 1 12.919 -1.268 0.349 0.00 0.00 +0.261 C BRANCH 27 28 ATOM 28 C LIG 1 14.208 -1.862 -0.235 0.00 0.00 +0.166 C BRANCH 28 29 ATOM 29 C LIG 1 15.349 -0.844 -0.372 0.00 0.00 +0.143 C ATOM 30 CL LIG 1 15.806 -0.083 1.177 0.00 0.00 -0.123 Cl ENDBRANCH 28 29 BRANCH 28 31 ATOM 31 O LIG 1 14.644 -2.988 0.534 0.00 0.00 -0.387 OA ATOM 32 H LIG 1 13.932 -3.651 0.527 0.00 0.00 +0.210 HD ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 18 20 ENDBRANCH 11 18 ENDBRANCH 10 14 ENDBRANCH 9 10 ENDBRANCH 1 9 BRANCH 5 33 ATOM 33 C LIG 1 -3.323 -0.697 -1.436 0.00 0.00 +0.096 C BRANCH 33 34 ATOM 34 C LIG 1 -4.710 -1.029 -1.993 0.00 0.00 +0.012 C BRANCH 34 35 ATOM 35 C LIG 1 -5.563 -1.986 -1.147 0.00 0.00 +0.041 C BRANCH 35 36 ATOM 36 C LIG 1 -5.727 -1.589 0.320 0.00 0.00 +0.229 C BRANCH 36 37 ATOM 37 O LIG 1 -6.102 -0.218 0.462 0.00 0.00 -0.492 OA BRANCH 37 38 ATOM 38 C LIG 1 -7.427 0.114 0.443 0.00 0.00 +0.121 A ATOM 39 C LIG 1 -8.492 -0.759 0.208 0.00 0.00 +0.059 A ATOM 40 C LIG 1 -9.766 -0.222 0.228 0.00 0.00 +0.053 A ATOM 41 C LIG 1 -11.063 -0.865 0.029 0.00 0.00 +0.255 C ATOM 42 N LIG 1 -12.011 0.119 0.119 0.00 0.00 -0.222 N ATOM 43 C LIG 1 -11.448 1.327 0.428 0.00 0.00 +0.255 C ATOM 44 O LIG 1 -11.990 2.392 0.656 0.00 0.00 -0.270 OA ATOM 45 O LIG 1 -11.213 -2.054 -0.179 0.00 0.00 -0.270 OA ATOM 46 C LIG 1 -10.003 1.118 0.469 0.00 0.00 +0.050 A ATOM 47 C LIG 1 -8.975 2.005 0.704 0.00 0.00 +0.017 A ATOM 48 C LIG 1 -7.676 1.486 0.686 0.00 0.00 +0.046 A BRANCH 42 49 ATOM 49 C LIG 1 -13.438 -0.163 0.120 0.00 0.00 +0.171 C ATOM 50 C LIG 1 -13.940 -0.222 1.567 0.00 0.00 +0.240 C ATOM 51 O LIG 1 -13.217 -0.451 2.535 0.00 0.00 -0.273 OA ATOM 52 N LIG 1 -15.299 -0.066 1.733 0.00 0.00 -0.255 N ATOM 53 H LIG 1 -15.635 -0.118 2.685 0.00 0.00 +0.158 HD ATOM 54 C LIG 1 -16.227 0.292 0.788 0.00 0.00 +0.219 C ATOM 55 O LIG 1 -17.405 0.462 1.089 0.00 0.00 -0.275 OA ATOM 56 C LIG 1 -15.736 0.403 -0.637 0.00 0.00 +0.098 C ATOM 57 C LIG 1 -14.274 0.825 -0.687 0.00 0.00 +0.041 C ENDBRANCH 42 49 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 17