REMARK Name = LIG001236 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.495 0.300 1.330 0.00 0.00 +0.044 C ATOM 2 C LIG 1 -3.232 0.035 -0.130 0.00 0.00 -0.045 A ATOM 3 C LIG 1 -1.930 0.039 -0.675 0.00 0.00 -0.038 A ATOM 4 C LIG 1 -1.784 -0.228 -2.048 0.00 0.00 +0.051 A ATOM 5 C LIG 1 -2.895 -0.489 -2.853 0.00 0.00 +0.142 A ATOM 6 C LIG 1 -4.199 -0.441 -2.342 0.00 0.00 +0.076 A ATOM 7 C LIG 1 -4.341 -0.205 -0.971 0.00 0.00 +0.030 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -0.689 0.328 0.163 0.00 0.00 +0.022 C ATOM 9 C LIG 1 0.048 1.586 -0.326 0.00 0.00 +0.023 C ATOM 10 C LIG 1 1.367 1.789 0.425 0.00 0.00 +0.085 C ATOM 11 N LIG 1 2.260 0.620 0.412 0.00 0.00 -0.302 NA ATOM 12 C LIG 1 1.545 -0.540 0.973 0.00 0.00 +0.085 C ATOM 13 C LIG 1 0.256 -0.884 0.223 0.00 0.00 +0.023 C BRANCH 11 14 ATOM 14 C LIG 1 2.843 0.305 -0.903 0.00 0.00 +0.084 C BRANCH 14 15 ATOM 15 C LIG 1 4.125 1.075 -1.266 0.00 0.00 +0.016 C BRANCH 15 16 ATOM 16 C LIG 1 3.931 2.562 -1.573 0.00 0.00 +0.014 C BRANCH 16 17 ATOM 17 C LIG 1 5.032 3.140 -2.463 0.00 0.00 +0.089 C BRANCH 17 18 ATOM 18 C LIG 1 6.352 3.149 -1.820 0.00 0.00 -0.097 C ATOM 19 C LIG 1 7.445 3.167 -1.322 0.00 0.00 -0.066 C BRANCH 19 20 ATOM 20 C LIG 1 8.757 3.214 -0.761 0.00 0.00 +0.038 A ATOM 21 C LIG 1 9.155 2.411 0.290 0.00 0.00 +0.065 A ATOM 22 C LIG 1 8.455 1.379 1.063 0.00 0.00 +0.256 C ATOM 23 N LIG 1 9.325 0.947 2.030 0.00 0.00 -0.222 N ATOM 24 C LIG 1 10.552 1.525 1.888 0.00 0.00 +0.255 C ATOM 25 O LIG 1 11.576 1.308 2.506 0.00 0.00 -0.270 OA ATOM 26 O LIG 1 7.336 0.964 0.835 0.00 0.00 -0.269 OA ATOM 27 C LIG 1 10.440 2.492 0.801 0.00 0.00 +0.051 A ATOM 28 C LIG 1 11.390 3.365 0.304 0.00 0.00 +0.014 A ATOM 29 C LIG 1 11.007 4.187 -0.756 0.00 0.00 +0.002 A ATOM 30 C LIG 1 9.704 4.111 -1.284 0.00 0.00 +0.017 A BRANCH 23 31 ATOM 31 C LIG 1 8.998 -0.110 2.977 0.00 0.00 +0.171 C ATOM 32 C LIG 1 9.380 0.331 4.390 0.00 0.00 +0.240 C ATOM 33 O LIG 1 8.930 1.352 4.911 0.00 0.00 -0.273 OA ATOM 34 N LIG 1 10.322 -0.428 5.041 0.00 0.00 -0.255 N ATOM 35 H LIG 1 10.590 -0.087 5.955 0.00 0.00 +0.158 HD ATOM 36 C LIG 1 11.218 -1.300 4.476 0.00 0.00 +0.219 C ATOM 37 O LIG 1 12.197 -1.693 5.108 0.00 0.00 -0.275 OA ATOM 38 C LIG 1 10.979 -1.699 3.039 0.00 0.00 +0.098 C ATOM 39 C LIG 1 9.536 -1.493 2.615 0.00 0.00 +0.041 C ENDBRANCH 23 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 -5.272 -0.683 -3.208 0.00 0.00 -0.281 N ATOM 41 H LIG 1 -5.041 -0.624 -4.194 0.00 0.00 +0.155 HD BRANCH 40 42 ATOM 42 C LIG 1 -6.609 -0.991 -3.017 0.00 0.00 +0.221 A ATOM 43 N LIG 1 -7.087 -1.272 -1.797 0.00 0.00 -0.198 NA ATOM 44 C LIG 1 -8.382 -1.626 -1.661 0.00 0.00 +0.147 A ATOM 45 C LIG 1 -9.224 -1.688 -2.762 0.00 0.00 +0.099 A ATOM 46 CL LIG 1 -10.883 -2.115 -2.664 0.00 0.00 -0.078 Cl ATOM 47 C LIG 1 -8.656 -1.376 -3.974 0.00 0.00 +0.137 A ATOM 48 N LIG 1 -7.361 -1.036 -4.127 0.00 0.00 -0.221 NA BRANCH 44 49 ATOM 49 N LIG 1 -8.866 -1.989 -0.385 0.00 0.00 -0.297 N ATOM 50 H LIG 1 -9.850 -1.727 -0.258 0.00 0.00 +0.154 HD BRANCH 49 51 ATOM 51 C LIG 1 -8.165 -2.265 0.806 0.00 0.00 +0.058 A ATOM 52 C LIG 1 -8.690 -1.978 2.081 0.00 0.00 +0.110 A ATOM 53 C LIG 1 -8.001 -2.338 3.252 0.00 0.00 +0.029 A ATOM 54 C LIG 1 -6.743 -2.928 3.172 0.00 0.00 +0.002 A ATOM 55 C LIG 1 -6.183 -3.175 1.925 0.00 0.00 +0.002 A ATOM 56 C LIG 1 -6.890 -2.855 0.761 0.00 0.00 +0.025 A BRANCH 52 57 ATOM 57 S LIG 1 -10.263 -1.164 2.284 0.00 0.00 +0.001 S ATOM 58 O LIG 1 -10.885 -1.724 3.472 0.00 0.00 -0.169 OA ATOM 59 O LIG 1 -10.963 -1.248 1.010 0.00 0.00 -0.169 OA BRANCH 57 60 ATOM 60 C LIG 1 -9.892 0.570 2.577 0.00 0.00 +0.130 C ATOM 61 C LIG 1 -9.139 0.807 3.880 0.00 0.00 +0.032 C ATOM 62 C LIG 1 -9.161 1.204 1.397 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 -2.725 -0.745 -4.195 0.00 0.00 -0.488 OA BRANCH 63 64 ATOM 64 C LIG 1 -2.123 -2.033 -4.423 0.00 0.00 +0.167 C ATOM 65 C LIG 1 -3.155 -2.924 -5.108 0.00 0.00 +0.051 C ATOM 66 C LIG 1 -0.909 -1.827 -5.320 0.00 0.00 +0.051 C ENDBRANCH 63 64 ENDBRANCH 5 63 TORSDOF 16