REMARK Name = LIG000418 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.881 1.692 -1.612 0.00 0.00 +0.030 C ATOM 2 C LIG 1 -0.737 0.677 -1.406 0.00 0.00 +0.026 C ATOM 3 C LIG 1 0.379 1.206 -0.511 0.00 0.00 +0.108 C ATOM 4 N LIG 1 0.914 2.466 -1.031 0.00 0.00 -0.301 N ATOM 5 C LIG 1 2.260 2.811 -1.082 0.00 0.00 +0.216 C ATOM 6 O LIG 1 2.639 3.880 -1.564 0.00 0.00 -0.276 OA ATOM 7 C LIG 1 -0.049 3.434 -1.553 0.00 0.00 +0.108 C ATOM 8 C LIG 1 -1.483 3.107 -1.158 0.00 0.00 +0.026 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 3.254 1.796 -0.533 0.00 0.00 +0.096 C BRANCH 9 10 ATOM 10 C LIG 1 4.690 2.326 -0.559 0.00 0.00 +0.011 C BRANCH 10 11 ATOM 11 C LIG 1 5.715 1.356 0.035 0.00 0.00 +0.019 C BRANCH 11 12 ATOM 12 C LIG 1 5.819 0.041 -0.738 0.00 0.00 +0.101 C BRANCH 12 13 ATOM 13 N LIG 1 6.928 -0.773 -0.253 0.00 0.00 -0.344 N ATOM 14 H LIG 1 6.807 -1.081 0.709 0.00 0.00 +0.146 HD BRANCH 13 15 ATOM 15 C LIG 1 8.257 -0.514 -0.583 0.00 0.00 +0.028 A ATOM 16 C LIG 1 9.256 -1.217 0.112 0.00 0.00 +0.036 A ATOM 17 C LIG 1 10.575 -1.031 -0.259 0.00 0.00 +0.051 A ATOM 18 C LIG 1 11.802 -1.608 0.285 0.00 0.00 +0.255 C ATOM 19 N LIG 1 12.833 -1.127 -0.476 0.00 0.00 -0.222 N ATOM 20 C LIG 1 12.388 -0.237 -1.415 0.00 0.00 +0.254 C ATOM 21 O LIG 1 13.031 0.409 -2.220 0.00 0.00 -0.270 OA ATOM 22 O LIG 1 11.839 -2.353 1.246 0.00 0.00 -0.270 OA ATOM 23 C LIG 1 10.933 -0.194 -1.294 0.00 0.00 +0.050 A ATOM 24 C LIG 1 9.990 0.497 -2.022 0.00 0.00 +0.015 A ATOM 25 C LIG 1 8.646 0.316 -1.664 0.00 0.00 +0.024 A BRANCH 19 26 ATOM 26 C LIG 1 14.245 -1.340 -0.199 0.00 0.00 +0.171 C ATOM 27 C LIG 1 14.654 -0.504 1.019 0.00 0.00 +0.240 C ATOM 28 O LIG 1 14.041 0.488 1.407 0.00 0.00 -0.273 OA ATOM 29 N LIG 1 15.817 -0.894 1.646 0.00 0.00 -0.255 N ATOM 30 H LIG 1 16.083 -0.346 2.454 0.00 0.00 +0.158 HD ATOM 31 C LIG 1 16.529 -2.051 1.449 0.00 0.00 +0.219 C ATOM 32 O LIG 1 17.473 -2.347 2.175 0.00 0.00 -0.275 OA ATOM 33 C LIG 1 16.123 -2.900 0.266 0.00 0.00 +0.098 C ATOM 34 C LIG 1 14.627 -2.803 0.011 0.00 0.00 +0.041 C ENDBRANCH 19 26 ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 5 9 BRANCH 1 35 ATOM 35 C LIG 1 -3.179 1.237 -0.930 0.00 0.00 +0.232 C BRANCH 35 36 ATOM 36 O LIG 1 -2.975 1.148 0.489 0.00 0.00 -0.489 OA BRANCH 36 40 ATOM 37 C LIG 1 -6.433 -0.260 2.434 0.00 0.00 -0.035 A ATOM 38 C LIG 1 -5.381 -1.128 2.094 0.00 0.00 +0.027 A ATOM 39 C LIG 1 -4.224 -0.654 1.449 0.00 0.00 +0.095 A ATOM 40 C LIG 1 -4.112 0.700 1.117 0.00 0.00 +0.156 A ATOM 41 C LIG 1 -5.123 1.587 1.496 0.00 0.00 +0.084 A ATOM 42 CL LIG 1 -4.996 3.286 1.210 0.00 0.00 -0.080 Cl ATOM 43 C LIG 1 -6.271 1.109 2.135 0.00 0.00 +0.028 A BRANCH 37 45 ATOM 44 C LIG 1 -7.827 -2.280 3.286 0.00 0.00 +0.021 C ATOM 45 C LIG 1 -7.740 -0.741 3.115 0.00 0.00 +0.015 C ATOM 46 C LIG 1 -7.735 -0.156 4.553 0.00 0.00 +0.021 C BRANCH 45 47 ATOM 47 C LIG 1 -8.966 -0.317 2.272 0.00 0.00 -0.037 A ATOM 48 C LIG 1 -10.026 0.442 2.791 0.00 0.00 +0.008 A ATOM 49 C LIG 1 -11.108 0.814 1.982 0.00 0.00 +0.046 A ATOM 50 C LIG 1 -11.156 0.448 0.638 0.00 0.00 +0.121 A ATOM 51 C LIG 1 -10.127 -0.326 0.111 0.00 0.00 +0.046 A ATOM 52 C LIG 1 -9.047 -0.702 0.918 0.00 0.00 +0.008 A BRANCH 50 53 ATOM 53 O LIG 1 -12.266 0.870 -0.039 0.00 0.00 -0.487 OA BRANCH 53 54 ATOM 54 C LIG 1 -12.171 0.970 -1.464 0.00 0.00 +0.264 C BRANCH 54 55 ATOM 55 C LIG 1 -12.583 -0.292 -2.188 0.00 0.00 -0.010 A ATOM 56 C LIG 1 -13.533 -1.170 -1.647 0.00 0.00 +0.007 A ATOM 57 C LIG 1 -13.915 -2.318 -2.342 0.00 0.00 +0.000 A ATOM 58 C LIG 1 -13.361 -2.598 -3.590 0.00 0.00 +0.000 A ATOM 59 C LIG 1 -12.429 -1.725 -4.147 0.00 0.00 +0.000 A ATOM 60 C LIG 1 -12.045 -0.576 -3.454 0.00 0.00 +0.007 A ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 50 53 ENDBRANCH 45 47 ENDBRANCH 37 45 BRANCH 39 61 ATOM 61 C LIG 1 -3.173 -1.578 1.136 0.00 0.00 +0.103 C ATOM 62 N LIG 1 -2.336 -2.340 0.877 0.00 0.00 -0.191 NA ENDBRANCH 39 61 ENDBRANCH 36 40 ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 16