REMARK Name = LIG001416 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.138 -0.188 -0.029 0.00 0.00 +0.022 C ATOM 2 C LIG 1 -1.552 0.282 -1.371 0.00 0.00 +0.023 C ATOM 3 C LIG 1 -0.045 0.506 -1.254 0.00 0.00 +0.085 C ATOM 4 N LIG 1 0.710 -0.707 -0.907 0.00 0.00 -0.302 NA ATOM 5 C LIG 1 -0.104 -1.718 -0.211 0.00 0.00 +0.085 C ATOM 6 C LIG 1 -1.149 -1.108 0.723 0.00 0.00 +0.023 C ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 -4.667 1.412 0.444 0.00 0.00 +0.044 C ATOM 8 C LIG 1 -4.706 -0.017 -0.034 0.00 0.00 -0.045 A ATOM 9 C LIG 1 -3.532 -0.778 -0.236 0.00 0.00 -0.038 A ATOM 10 C LIG 1 -3.674 -2.100 -0.689 0.00 0.00 +0.051 A ATOM 11 C LIG 1 -4.937 -2.662 -0.895 0.00 0.00 +0.142 A ATOM 12 C LIG 1 -6.111 -1.915 -0.726 0.00 0.00 +0.076 A ATOM 13 C LIG 1 -5.973 -0.601 -0.269 0.00 0.00 +0.030 A BRANCH 12 14 ATOM 14 N LIG 1 -7.342 -2.533 -0.979 0.00 0.00 -0.281 N ATOM 15 H LIG 1 -7.270 -3.405 -1.489 0.00 0.00 +0.155 HD BRANCH 14 16 ATOM 16 C LIG 1 -8.666 -2.187 -0.763 0.00 0.00 +0.221 A ATOM 17 N LIG 1 -9.003 -1.117 -0.031 0.00 0.00 -0.198 NA ATOM 18 C LIG 1 -10.311 -0.843 0.173 0.00 0.00 +0.147 A ATOM 19 C LIG 1 -11.303 -1.654 -0.358 0.00 0.00 +0.099 A ATOM 20 CL LIG 1 -12.985 -1.367 -0.141 0.00 0.00 -0.078 Cl ATOM 21 C LIG 1 -10.870 -2.728 -1.097 0.00 0.00 +0.137 A ATOM 22 N LIG 1 -9.570 -3.017 -1.307 0.00 0.00 -0.221 NA BRANCH 18 23 ATOM 23 N LIG 1 -10.677 0.263 0.978 0.00 0.00 -0.297 N ATOM 24 H LIG 1 -11.534 0.707 0.626 0.00 0.00 +0.154 HD BRANCH 23 25 ATOM 25 C LIG 1 -9.860 1.111 1.753 0.00 0.00 +0.058 A ATOM 26 C LIG 1 -10.098 2.493 1.879 0.00 0.00 +0.110 A ATOM 27 C LIG 1 -9.289 3.306 2.694 0.00 0.00 +0.029 A ATOM 28 C LIG 1 -8.205 2.756 3.370 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -7.932 1.398 3.241 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -8.754 0.590 2.447 0.00 0.00 +0.025 A BRANCH 26 31 ATOM 31 S LIG 1 -11.413 3.309 0.996 0.00 0.00 +0.001 S ATOM 32 O LIG 1 -12.266 2.289 0.408 0.00 0.00 -0.169 OA ATOM 33 O LIG 1 -11.969 4.297 1.902 0.00 0.00 -0.169 OA BRANCH 31 34 ATOM 34 C LIG 1 -10.571 4.179 -0.335 0.00 0.00 +0.130 C ATOM 35 C LIG 1 -11.581 4.983 -1.150 0.00 0.00 +0.032 C ATOM 36 C LIG 1 -9.787 3.234 -1.238 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 -5.047 -3.964 -1.333 0.00 0.00 -0.488 OA BRANCH 37 38 ATOM 38 C LIG 1 -4.638 -4.907 -0.325 0.00 0.00 +0.167 C ATOM 39 C LIG 1 -5.863 -5.721 0.084 0.00 0.00 +0.051 C ATOM 40 C LIG 1 -3.575 -5.813 -0.935 0.00 0.00 +0.051 C ENDBRANCH 37 38 ENDBRANCH 11 37 ENDBRANCH 1 9 BRANCH 4 41 ATOM 41 C LIG 1 1.364 -1.322 -2.078 0.00 0.00 +0.085 C BRANCH 41 42 ATOM 42 C LIG 1 2.625 -0.576 -2.542 0.00 0.00 +0.024 C BRANCH 42 43 ATOM 43 C LIG 1 3.712 -0.458 -1.470 0.00 0.00 +0.097 C BRANCH 43 44 ATOM 44 C LIG 1 4.343 -1.794 -1.096 0.00 0.00 +0.216 C ATOM 45 N LIG 1 5.267 -1.771 -0.062 0.00 0.00 -0.298 N ATOM 46 C LIG 1 5.774 -0.540 0.565 0.00 0.00 +0.126 C ATOM 47 C LIG 1 6.784 -0.813 1.693 0.00 0.00 +0.124 C ATOM 48 N LIG 1 7.866 -1.708 1.236 0.00 0.00 -0.327 N ATOM 49 C LIG 1 7.423 -2.903 0.465 0.00 0.00 +0.124 C ATOM 50 C LIG 1 5.891 -3.022 0.383 0.00 0.00 +0.126 C ATOM 51 O LIG 1 4.065 -2.833 -1.694 0.00 0.00 -0.276 OA BRANCH 48 52 ATOM 52 C LIG 1 9.128 -1.213 0.893 0.00 0.00 +0.031 A ATOM 53 C LIG 1 9.378 0.151 0.672 0.00 0.00 +0.037 A ATOM 54 C LIG 1 10.663 0.544 0.337 0.00 0.00 +0.051 A ATOM 55 C LIG 1 11.194 1.874 0.048 0.00 0.00 +0.255 C ATOM 56 N LIG 1 12.518 1.712 -0.257 0.00 0.00 -0.222 N ATOM 57 C LIG 1 12.903 0.403 -0.133 0.00 0.00 +0.254 C ATOM 58 O LIG 1 14.005 -0.088 -0.290 0.00 0.00 -0.270 OA ATOM 59 O LIG 1 10.537 2.896 0.098 0.00 0.00 -0.270 OA ATOM 60 C LIG 1 11.705 -0.351 0.226 0.00 0.00 +0.050 A ATOM 61 C LIG 1 11.522 -1.696 0.443 0.00 0.00 +0.015 A ATOM 62 C LIG 1 10.226 -2.115 0.777 0.00 0.00 +0.024 A BRANCH 56 63 ATOM 63 C LIG 1 13.465 2.795 -0.468 0.00 0.00 +0.171 C ATOM 64 C LIG 1 13.760 3.471 0.874 0.00 0.00 +0.240 C ATOM 65 O LIG 1 13.599 2.930 1.967 0.00 0.00 -0.273 OA ATOM 66 N LIG 1 14.295 4.738 0.796 0.00 0.00 -0.255 N ATOM 67 H LIG 1 14.501 5.184 1.681 0.00 0.00 +0.158 HD ATOM 68 C LIG 1 14.437 5.524 -0.319 0.00 0.00 +0.219 C ATOM 69 O LIG 1 14.866 6.672 -0.234 0.00 0.00 -0.275 OA ATOM 70 C LIG 1 14.102 4.884 -1.647 0.00 0.00 +0.098 C ATOM 71 C LIG 1 13.014 3.832 -1.494 0.00 0.00 +0.041 C ENDBRANCH 56 63 ENDBRANCH 48 52 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 4 41 TORSDOF 15