REMARK Name = LIG001693 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.822 0.958 -0.750 0.00 0.00 +0.022 C ATOM 2 C LIG 1 0.435 2.041 0.266 0.00 0.00 +0.023 C ATOM 3 C LIG 1 -1.063 2.362 0.177 0.00 0.00 +0.085 C ATOM 4 N LIG 1 -1.879 1.236 -0.303 0.00 0.00 -0.294 NA ATOM 5 C LIG 1 -1.352 -0.045 0.167 0.00 0.00 +0.085 C ATOM 6 C LIG 1 0.007 -0.328 -0.493 0.00 0.00 +0.023 C ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 2.480 1.407 -3.243 0.00 0.00 +0.044 C ATOM 8 C LIG 1 3.096 0.949 -1.946 0.00 0.00 -0.045 A ATOM 9 C LIG 1 2.325 0.715 -0.787 0.00 0.00 -0.038 A ATOM 10 C LIG 1 2.985 0.267 0.370 0.00 0.00 +0.051 A ATOM 11 C LIG 1 4.368 0.069 0.375 0.00 0.00 +0.142 A ATOM 12 C LIG 1 5.160 0.369 -0.744 0.00 0.00 +0.076 A ATOM 13 C LIG 1 4.497 0.774 -1.904 0.00 0.00 +0.030 A BRANCH 12 14 ATOM 14 N LIG 1 6.546 0.188 -0.650 0.00 0.00 -0.281 N ATOM 15 H LIG 1 6.878 0.089 0.301 0.00 0.00 +0.155 HD BRANCH 14 16 ATOM 16 C LIG 1 7.614 0.414 -1.507 0.00 0.00 +0.221 A ATOM 17 N LIG 1 8.826 0.346 -0.932 0.00 0.00 -0.198 NA ATOM 18 C LIG 1 9.925 0.562 -1.685 0.00 0.00 +0.147 A ATOM 19 C LIG 1 9.818 0.824 -3.044 0.00 0.00 +0.099 A ATOM 20 CL LIG 1 11.171 1.094 -4.070 0.00 0.00 -0.078 Cl ATOM 21 C LIG 1 8.543 0.866 -3.552 0.00 0.00 +0.137 A ATOM 22 N LIG 1 7.437 0.666 -2.810 0.00 0.00 -0.221 NA BRANCH 18 23 ATOM 23 N LIG 1 11.221 0.502 -1.094 0.00 0.00 -0.297 N ATOM 24 H LIG 1 11.744 1.322 -1.433 0.00 0.00 +0.154 HD BRANCH 23 25 ATOM 25 C LIG 1 11.588 0.159 0.231 0.00 0.00 +0.058 A ATOM 26 C LIG 1 12.794 0.600 0.816 0.00 0.00 +0.110 A ATOM 27 C LIG 1 13.136 0.260 2.137 0.00 0.00 +0.029 A ATOM 28 C LIG 1 12.322 -0.595 2.871 0.00 0.00 +0.002 A ATOM 29 C LIG 1 11.172 -1.112 2.287 0.00 0.00 +0.002 A ATOM 30 C LIG 1 10.821 -0.748 0.982 0.00 0.00 +0.025 A BRANCH 26 31 ATOM 31 S LIG 1 13.921 1.672 -0.059 0.00 0.00 +0.001 S ATOM 32 O LIG 1 14.592 2.494 0.932 0.00 0.00 -0.169 OA ATOM 33 O LIG 1 13.162 2.315 -1.121 0.00 0.00 -0.169 OA BRANCH 31 34 ATOM 34 C LIG 1 15.142 0.599 -0.820 0.00 0.00 +0.130 C ATOM 35 C LIG 1 15.990 -0.142 0.207 0.00 0.00 +0.032 C ATOM 36 C LIG 1 14.524 -0.372 -1.820 0.00 0.00 +0.032 C ENDBRANCH 31 34 ENDBRANCH 26 31 ENDBRANCH 23 25 ENDBRANCH 18 23 ENDBRANCH 14 16 ENDBRANCH 12 14 BRANCH 11 37 ATOM 37 O LIG 1 4.994 -0.353 1.526 0.00 0.00 -0.488 OA BRANCH 37 38 ATOM 38 C LIG 1 4.707 -1.732 1.818 0.00 0.00 +0.167 C ATOM 39 C LIG 1 4.178 -1.804 3.246 0.00 0.00 +0.051 C ATOM 40 C LIG 1 6.005 -2.525 1.688 0.00 0.00 +0.051 C ENDBRANCH 37 38 ENDBRANCH 11 37 ENDBRANCH 1 9 BRANCH 4 41 ATOM 41 C LIG 1 -3.304 1.441 0.020 0.00 0.00 +0.180 C BRANCH 41 42 ATOM 42 C LIG 1 -4.250 0.532 -0.795 0.00 0.00 +0.230 C ATOM 43 N LIG 1 -5.604 0.606 -0.474 0.00 0.00 -0.297 N ATOM 44 C LIG 1 -6.199 1.541 0.486 0.00 0.00 +0.126 C ATOM 45 C LIG 1 -7.643 1.939 0.120 0.00 0.00 +0.124 C ATOM 46 N LIG 1 -8.511 0.762 -0.047 0.00 0.00 -0.327 N ATOM 47 C LIG 1 -7.859 -0.503 -0.444 0.00 0.00 +0.124 C ATOM 48 C LIG 1 -6.540 -0.257 -1.199 0.00 0.00 +0.126 C ATOM 49 O LIG 1 -3.856 -0.227 -1.684 0.00 0.00 -0.274 OA BRANCH 46 50 ATOM 50 C LIG 1 -9.891 0.857 0.055 0.00 0.00 +0.031 A ATOM 51 C LIG 1 -10.689 -0.284 0.262 0.00 0.00 +0.037 A ATOM 52 C LIG 1 -12.062 -0.135 0.356 0.00 0.00 +0.051 A ATOM 53 C LIG 1 -13.108 -1.133 0.569 0.00 0.00 +0.255 C ATOM 54 N LIG 1 -14.298 -0.462 0.576 0.00 0.00 -0.222 N ATOM 55 C LIG 1 -14.114 0.884 0.405 0.00 0.00 +0.254 C ATOM 56 O LIG 1 -14.942 1.772 0.349 0.00 0.00 -0.270 OA ATOM 57 O LIG 1 -12.900 -2.320 0.726 0.00 0.00 -0.270 OA ATOM 58 C LIG 1 -12.675 1.094 0.262 0.00 0.00 +0.050 A ATOM 59 C LIG 1 -11.950 2.244 0.063 0.00 0.00 +0.015 A ATOM 60 C LIG 1 -10.557 2.112 -0.038 0.00 0.00 +0.024 A BRANCH 54 61 ATOM 61 C LIG 1 -15.604 -1.065 0.799 0.00 0.00 +0.171 C ATOM 62 C LIG 1 -15.646 -1.659 2.207 0.00 0.00 +0.240 C ATOM 63 O LIG 1 -15.290 -1.033 3.205 0.00 0.00 -0.273 OA ATOM 64 N LIG 1 -16.090 -2.951 2.320 0.00 0.00 -0.255 N ATOM 65 H LIG 1 -16.131 -3.313 3.263 0.00 0.00 +0.158 HD ATOM 66 C LIG 1 -16.033 -3.920 1.352 0.00 0.00 +0.219 C ATOM 67 O LIG 1 -16.193 -5.103 1.641 0.00 0.00 -0.275 OA ATOM 68 C LIG 1 -15.697 -3.473 -0.048 0.00 0.00 +0.098 C ATOM 69 C LIG 1 -16.071 -2.023 -0.296 0.00 0.00 +0.041 C ENDBRANCH 54 61 ENDBRANCH 46 50 ENDBRANCH 41 42 ENDBRANCH 4 41 TORSDOF 13