REMARK Name = LIG001110 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.770 -2.860 0.285 0.00 0.00 +0.044 C ATOM 2 C LIG 1 -2.412 -1.564 -0.137 0.00 0.00 -0.045 A ATOM 3 C LIG 1 -1.705 -0.434 -0.600 0.00 0.00 -0.038 A ATOM 4 C LIG 1 -2.453 0.693 -0.993 0.00 0.00 +0.051 A ATOM 5 C LIG 1 -3.849 0.707 -0.914 0.00 0.00 +0.142 A ATOM 6 C LIG 1 -4.568 -0.421 -0.499 0.00 0.00 +0.076 A ATOM 7 C LIG 1 -3.828 -1.539 -0.112 0.00 0.00 +0.030 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -0.185 -0.303 -0.678 0.00 0.00 +0.022 C ATOM 9 C LIG 1 0.524 -1.384 -1.508 0.00 0.00 +0.023 C ATOM 10 C LIG 1 2.040 -1.168 -1.517 0.00 0.00 +0.085 C ATOM 11 N LIG 1 2.545 -1.107 -0.147 0.00 0.00 -0.302 NA ATOM 12 C LIG 1 1.973 0.004 0.611 0.00 0.00 +0.085 C ATOM 13 C LIG 1 0.454 -0.138 0.710 0.00 0.00 +0.023 C BRANCH 11 14 ATOM 14 C LIG 1 3.998 -1.237 -0.021 0.00 0.00 +0.084 C BRANCH 14 15 ATOM 15 C LIG 1 4.892 0.002 -0.183 0.00 0.00 +0.016 C BRANCH 15 16 ATOM 16 C LIG 1 4.951 0.568 -1.605 0.00 0.00 +0.014 C BRANCH 16 17 ATOM 17 C LIG 1 6.020 1.654 -1.765 0.00 0.00 +0.089 C BRANCH 17 18 ATOM 18 C LIG 1 7.381 1.116 -1.631 0.00 0.00 -0.097 C ATOM 19 C LIG 1 8.486 0.669 -1.482 0.00 0.00 -0.066 C BRANCH 19 20 ATOM 20 C LIG 1 9.791 0.130 -1.256 0.00 0.00 +0.026 A ATOM 21 C LIG 1 10.579 0.647 -0.222 0.00 0.00 +0.030 A ATOM 22 C LIG 1 11.819 0.072 -0.027 0.00 0.00 +0.051 A ATOM 23 C LIG 1 12.858 0.382 0.952 0.00 0.00 +0.255 C ATOM 24 N LIG 1 13.869 -0.518 0.750 0.00 0.00 -0.222 N ATOM 25 C LIG 1 13.610 -1.328 -0.324 0.00 0.00 +0.254 C ATOM 26 O LIG 1 14.307 -2.199 -0.811 0.00 0.00 -0.270 OA ATOM 27 O LIG 1 12.786 1.291 1.755 0.00 0.00 -0.270 OA ATOM 28 C LIG 1 12.280 -0.967 -0.812 0.00 0.00 +0.050 A ATOM 29 C LIG 1 11.528 -1.491 -1.844 0.00 0.00 +0.015 A ATOM 30 C LIG 1 10.264 -0.930 -2.062 0.00 0.00 +0.017 A BRANCH 24 31 ATOM 31 C LIG 1 15.162 -0.487 1.417 0.00 0.00 +0.171 C ATOM 32 C LIG 1 16.000 0.660 0.838 0.00 0.00 +0.240 C ATOM 33 O LIG 1 15.810 1.156 -0.272 0.00 0.00 -0.273 OA ATOM 34 N LIG 1 17.057 1.076 1.616 0.00 0.00 -0.255 N ATOM 35 H LIG 1 17.621 1.823 1.231 0.00 0.00 +0.158 HD ATOM 36 C LIG 1 17.341 0.719 2.911 0.00 0.00 +0.219 C ATOM 37 O LIG 1 18.276 1.233 3.519 0.00 0.00 -0.275 OA ATOM 38 C LIG 1 16.489 -0.374 3.517 0.00 0.00 +0.098 C ATOM 39 C LIG 1 15.082 -0.365 2.937 0.00 0.00 +0.041 C ENDBRANCH 24 31 ENDBRANCH 19 20 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 3 8 BRANCH 6 40 ATOM 40 N LIG 1 -5.966 -0.347 -0.453 0.00 0.00 -0.281 N ATOM 41 H LIG 1 -6.352 0.503 -0.842 0.00 0.00 +0.155 HD BRANCH 40 42 ATOM 42 C LIG 1 -6.976 -1.193 -0.020 0.00 0.00 +0.221 A ATOM 43 N LIG 1 -8.219 -0.696 -0.130 0.00 0.00 -0.198 NA ATOM 44 C LIG 1 -9.266 -1.446 0.278 0.00 0.00 +0.147 A ATOM 45 C LIG 1 -9.072 -2.713 0.813 0.00 0.00 +0.099 A ATOM 46 CL LIG 1 -10.355 -3.717 1.363 0.00 0.00 -0.078 Cl ATOM 47 C LIG 1 -7.770 -3.143 0.890 0.00 0.00 +0.137 A ATOM 48 N LIG 1 -6.717 -2.406 0.488 0.00 0.00 -0.221 NA BRANCH 44 49 ATOM 49 N LIG 1 -10.590 -0.933 0.191 0.00 0.00 -0.297 N ATOM 50 H LIG 1 -11.184 -1.675 -0.204 0.00 0.00 +0.154 HD BRANCH 49 51 ATOM 51 C LIG 1 -11.037 0.360 -0.175 0.00 0.00 +0.058 A ATOM 52 C LIG 1 -12.339 0.595 -0.662 0.00 0.00 +0.110 A ATOM 53 C LIG 1 -12.781 1.889 -0.989 0.00 0.00 +0.029 A ATOM 54 C LIG 1 -11.948 2.983 -0.780 0.00 0.00 +0.002 A ATOM 55 C LIG 1 -10.684 2.786 -0.241 0.00 0.00 +0.002 A ATOM 56 C LIG 1 -10.243 1.494 0.067 0.00 0.00 +0.025 A BRANCH 52 57 ATOM 57 S LIG 1 -13.493 -0.738 -0.939 0.00 0.00 +0.001 S ATOM 58 O LIG 1 -12.741 -1.982 -0.928 0.00 0.00 -0.169 OA ATOM 59 O LIG 1 -14.277 -0.376 -2.106 0.00 0.00 -0.169 OA BRANCH 57 60 ATOM 60 C LIG 1 -14.570 -0.704 0.501 0.00 0.00 +0.130 C ATOM 61 C LIG 1 -13.806 -0.947 1.798 0.00 0.00 +0.032 C ATOM 62 C LIG 1 -15.682 -1.739 0.338 0.00 0.00 +0.032 C ENDBRANCH 57 60 ENDBRANCH 52 57 ENDBRANCH 49 51 ENDBRANCH 44 49 ENDBRANCH 40 42 ENDBRANCH 6 40 BRANCH 5 63 ATOM 63 O LIG 1 -4.564 1.815 -1.310 0.00 0.00 -0.488 OA BRANCH 63 64 ATOM 64 C LIG 1 -4.305 2.970 -0.493 0.00 0.00 +0.167 C ATOM 65 C LIG 1 -3.971 4.130 -1.425 0.00 0.00 +0.051 C ATOM 66 C LIG 1 -5.565 3.271 0.312 0.00 0.00 +0.051 C ENDBRANCH 63 64 ENDBRANCH 5 63 TORSDOF 16