REMARK Name = LIG000084 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.488 -0.470 1.766 0.00 0.00 +0.022 C ATOM 2 C LIG 1 -1.171 -1.976 1.662 0.00 0.00 +0.023 C ATOM 3 C LIG 1 -0.483 -2.360 0.351 0.00 0.00 +0.085 C ATOM 4 N LIG 1 0.720 -1.576 0.033 0.00 0.00 -0.302 NA ATOM 5 C LIG 1 0.796 -0.285 0.726 0.00 0.00 +0.085 C ATOM 6 C LIG 1 -0.582 0.366 0.851 0.00 0.00 +0.023 C ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 -3.127 1.104 3.775 0.00 0.00 +0.044 C ATOM 8 C LIG 1 -3.726 0.575 2.498 0.00 0.00 -0.045 A ATOM 9 C LIG 1 -2.964 -0.143 1.551 0.00 0.00 -0.038 A ATOM 10 C LIG 1 -3.603 -0.559 0.372 0.00 0.00 +0.051 A ATOM 11 C LIG 1 -4.959 -0.297 0.155 0.00 0.00 +0.142 A ATOM 12 C LIG 1 -5.749 0.338 1.124 0.00 0.00 +0.076 A ATOM 13 C LIG 1 -5.103 0.798 2.271 0.00 0.00 +0.030 A BRANCH 12 14 ATOM 14 N LIG 1 -7.114 0.514 0.856 0.00 0.00 -0.281 N ATOM 15 H LIG 1 -7.441 -0.033 0.067 0.00 0.00 +0.155 HD BRANCH 14 16 ATOM 16 C LIG 1 -8.200 0.933 1.612 0.00 0.00 +0.221 A ATOM 17 N LIG 1 -9.401 0.626 1.094 0.00 0.00 -0.198 NA ATOM 18 C LIG 1 -10.518 0.966 1.770 0.00 0.00 +0.147 A ATOM 19 C LIG 1 -10.440 1.654 2.975 0.00 0.00 +0.099 A ATOM 20 CL LIG 1 -11.815 2.126 3.892 0.00 0.00 -0.078 Cl ATOM 21 C LIG 1 -9.175 1.944 3.423 0.00 0.00 +0.137 A ATOM 22 N LIG 1 -8.050 1.596 2.766 0.00 0.00 -0.221 NA BRANCH 18 23 ATOM 23 N LIG 1 -11.804 0.629 1.250 0.00 0.00 -0.297 N ATOM 24 H LIG 1 -12.340 0.225 2.032 0.00 0.00 +0.154 HD BRANCH 23 25 ATOM 25 C LIG 1 -12.134 0.009 0.019 0.00 0.00 +0.058 A ATOM 26 C LIG 1 -13.327 -0.725 -0.157 0.00 0.00 +0.110 A ATOM 27 C LIG 1 -13.637 -1.336 -1.386 0.00 0.00 +0.029 A ATOM 28 C LIG 1 -12.803 -1.160 -2.484 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -11.666 -0.372 -2.358 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -11.346 0.212 -1.127 0.00 0.00 +0.025 A BRANCH 26 31 ATOM 31 S LIG 1 -14.474 -0.984 1.184 0.00 0.00 +0.001 S ATOM 32 O LIG 1 -15.114 -2.269 0.968 0.00 0.00 -0.169 OA ATOM 33 O LIG 1 -13.745 -0.752 2.422 0.00 0.00 -0.169 OA BRANCH 31 34 ATOM 34 C LIG 1 -15.719 0.298 1.030 0.00 0.00 +0.130 C ATOM 35 C LIG 1 -15.131 1.700 1.162 0.00 0.00 +0.032 C ATOM 36 C LIG 1 -16.544 0.172 -0.247 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 -5.587 -0.747 -0.985 0.00 0.00 -0.488 OA BRANCH 37 38 ATOM 38 C LIG 1 -5.049 -0.172 -2.187 0.00 0.00 +0.167 C ATOM 39 C LIG 1 -4.680 -1.315 -3.126 0.00 0.00 +0.051 C ATOM 40 C LIG 1 -6.129 0.709 -2.807 0.00 0.00 +0.051 C ENDBRANCH 37 38 ENDBRANCH 11 37 ENDBRANCH 1 9 BRANCH 4 41 ATOM 41 C LIG 1 1.945 -2.387 0.160 0.00 0.00 +0.093 C BRANCH 41 42 ATOM 42 C LIG 1 3.206 -1.689 -0.356 0.00 0.00 +0.111 C BRANCH 42 43 ATOM 43 C LIG 1 4.363 -2.663 -0.461 0.00 0.00 +0.217 C ATOM 44 N LIG 1 5.502 -2.143 -1.011 0.00 0.00 -0.300 N ATOM 45 C LIG 1 5.948 -0.782 -1.277 0.00 0.00 +0.119 C ATOM 46 C LIG 1 7.327 -1.361 -1.331 0.00 0.00 +0.033 C ATOM 47 C LIG 1 8.392 -0.860 -0.401 0.00 0.00 +0.116 C ATOM 48 N LIG 1 9.295 -1.016 -1.514 0.00 0.00 -0.326 N ATOM 49 C LIG 1 8.230 -1.056 -2.487 0.00 0.00 +0.116 C ATOM 50 C LIG 1 6.818 -2.760 -1.147 0.00 0.00 +0.119 C ATOM 51 O LIG 1 4.295 -3.832 -0.089 0.00 0.00 -0.276 OA BRANCH 48 52 ATOM 52 C LIG 1 10.597 -0.491 -1.662 0.00 0.00 +0.066 A ATOM 53 C LIG 1 11.177 -0.279 -2.944 0.00 0.00 +0.145 A ATOM 54 F LIG 1 10.474 -0.558 -4.052 0.00 0.00 -0.204 F ATOM 55 C LIG 1 12.471 0.223 -3.110 0.00 0.00 +0.054 A ATOM 56 C LIG 1 13.179 0.499 -1.961 0.00 0.00 +0.052 A ATOM 57 C LIG 1 14.526 1.038 -1.781 0.00 0.00 +0.255 C ATOM 58 N LIG 1 14.751 1.087 -0.431 0.00 0.00 -0.222 N ATOM 59 C LIG 1 13.645 0.699 0.276 0.00 0.00 +0.255 C ATOM 60 O LIG 1 13.475 0.676 1.479 0.00 0.00 -0.270 OA ATOM 61 O LIG 1 15.246 1.394 -2.694 0.00 0.00 -0.270 OA ATOM 62 C LIG 1 12.640 0.297 -0.706 0.00 0.00 +0.051 A ATOM 63 C LIG 1 11.361 -0.194 -0.521 0.00 0.00 +0.039 A BRANCH 58 64 ATOM 64 C LIG 1 15.902 1.714 0.199 0.00 0.00 +0.171 C ATOM 65 C LIG 1 15.784 3.236 0.063 0.00 0.00 +0.240 C ATOM 66 O LIG 1 14.723 3.822 -0.138 0.00 0.00 -0.273 OA ATOM 67 N LIG 1 16.953 3.942 0.236 0.00 0.00 -0.255 N ATOM 68 H LIG 1 16.878 4.950 0.173 0.00 0.00 +0.158 HD ATOM 69 C LIG 1 18.227 3.445 0.356 0.00 0.00 +0.219 C ATOM 70 O LIG 1 19.192 4.197 0.453 0.00 0.00 -0.275 OA ATOM 71 C LIG 1 18.363 1.940 0.428 0.00 0.00 +0.098 C ATOM 72 C LIG 1 17.250 1.244 -0.341 0.00 0.00 +0.041 C ENDBRANCH 58 64 ENDBRANCH 48 52 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 4 41 TORSDOF 14