REMARK Name = LIG001301 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.750 -0.824 2.695 0.00 0.00 +0.188 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.245 -0.669 2.971 0.00 0.00 +0.188 C BRANCH 2 3 ATOM 3 O LIG 1 -3.058 -1.591 2.242 0.00 0.00 -0.374 OA BRANCH 3 4 ATOM 4 C LIG 1 -3.058 -1.369 0.832 0.00 0.00 +0.201 C BRANCH 4 5 ATOM 5 C LIG 1 -4.172 -2.201 0.197 0.00 0.00 +0.257 C BRANCH 5 6 ATOM 6 O LIG 1 -4.141 -2.116 -1.226 0.00 0.00 -0.490 OA BRANCH 6 7 ATOM 7 C LIG 1 -4.833 -1.111 -1.840 0.00 0.00 +0.121 A ATOM 8 C LIG 1 -5.466 -0.036 -1.213 0.00 0.00 +0.050 A ATOM 9 C LIG 1 -6.135 0.948 -1.966 0.00 0.00 -0.030 A ATOM 10 C LIG 1 -6.160 0.832 -3.363 0.00 0.00 +0.005 A ATOM 11 C LIG 1 -5.531 -0.239 -3.994 0.00 0.00 +0.004 A ATOM 12 C LIG 1 -4.866 -1.201 -3.233 0.00 0.00 +0.045 A BRANCH 9 13 ATOM 13 C LIG 1 -6.786 2.131 -1.280 0.00 0.00 +0.119 C BRANCH 13 14 ATOM 14 N LIG 1 -8.201 1.998 -0.930 0.00 0.00 -0.298 NA ATOM 15 C LIG 1 -8.474 1.058 0.159 0.00 0.00 +0.085 C ATOM 16 C LIG 1 -9.973 0.758 0.332 0.00 0.00 +0.023 C ATOM 17 C LIG 1 -10.822 1.941 -0.152 0.00 0.00 +0.021 C ATOM 18 C LIG 1 -10.538 2.219 -1.641 0.00 0.00 +0.023 C ATOM 19 C LIG 1 -9.109 1.840 -2.058 0.00 0.00 +0.085 C BRANCH 17 20 ATOM 20 C LIG 1 -12.311 1.794 0.115 0.00 0.00 -0.044 A ATOM 21 C LIG 1 -13.005 0.608 -0.193 0.00 0.00 +0.009 A ATOM 22 C LIG 1 -14.365 0.549 0.065 0.00 0.00 -0.018 A ATOM 23 C LIG 1 -15.335 -0.558 -0.180 0.00 0.00 +0.144 C ATOM 24 N LIG 1 -16.574 -0.032 0.376 0.00 0.00 -0.282 N ATOM 25 C LIG 1 -16.447 1.298 0.750 0.00 0.00 +0.248 C ATOM 26 O LIG 1 -17.314 2.067 1.116 0.00 0.00 -0.270 OA ATOM 27 C LIG 1 -15.029 1.646 0.605 0.00 0.00 +0.042 A ATOM 28 C LIG 1 -14.389 2.830 0.909 0.00 0.00 +0.013 A ATOM 29 C LIG 1 -13.017 2.896 0.659 0.00 0.00 +0.004 A BRANCH 24 30 ATOM 30 C LIG 1 -17.848 -0.708 0.154 0.00 0.00 +0.163 C ATOM 31 C LIG 1 -18.489 -0.270 -1.170 0.00 0.00 +0.240 C ATOM 32 O LIG 1 -17.844 0.072 -2.162 0.00 0.00 -0.273 OA ATOM 33 N LIG 1 -19.856 -0.399 -1.247 0.00 0.00 -0.255 N ATOM 34 H LIG 1 -20.270 -0.158 -2.136 0.00 0.00 +0.158 HD ATOM 35 C LIG 1 -20.703 -0.951 -0.320 0.00 0.00 +0.219 C ATOM 36 O LIG 1 -21.878 -1.176 -0.596 0.00 0.00 -0.275 OA ATOM 37 C LIG 1 -20.097 -1.348 1.006 0.00 0.00 +0.098 C ATOM 38 C LIG 1 -18.840 -0.548 1.306 0.00 0.00 +0.041 C ENDBRANCH 24 30 ENDBRANCH 17 20 ENDBRANCH 13 14 ENDBRANCH 9 13 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 39 ATOM 39 O LIG 1 -0.018 -0.004 3.606 0.00 0.00 -0.376 OA BRANCH 39 40 ATOM 40 C LIG 1 1.358 0.168 3.246 0.00 0.00 +0.175 C BRANCH 40 41 ATOM 41 C LIG 1 2.169 -1.139 3.338 0.00 0.00 +0.112 C BRANCH 41 45 ATOM 42 N LIG 1 5.937 -2.171 1.742 0.00 0.00 -0.326 N ATOM 43 C LIG 1 5.811 -2.228 3.220 0.00 0.00 +0.120 C ATOM 44 C LIG 1 4.329 -2.186 3.656 0.00 0.00 +0.103 C ATOM 45 N LIG 1 3.625 -0.949 3.239 0.00 0.00 -0.297 NA ATOM 46 C LIG 1 4.080 -0.500 1.902 0.00 0.00 +0.103 C ATOM 47 C LIG 1 4.779 -1.579 1.046 0.00 0.00 +0.120 C BRANCH 42 51 ATOM 48 C LIG 1 9.896 -1.355 0.594 0.00 0.00 +0.125 A ATOM 49 N LIG 1 9.589 -2.517 1.205 0.00 0.00 -0.238 NA ATOM 50 C LIG 1 8.293 -2.730 1.551 0.00 0.00 +0.136 A ATOM 51 C LIG 1 7.232 -1.852 1.325 0.00 0.00 +0.048 A ATOM 52 C LIG 1 7.582 -0.667 0.685 0.00 0.00 +0.028 A ATOM 53 C LIG 1 8.912 -0.414 0.324 0.00 0.00 +0.045 A BRANCH 48 54 ATOM 54 N LIG 1 11.230 -1.209 0.270 0.00 0.00 -0.268 N ATOM 55 H LIG 1 11.776 -2.018 0.521 0.00 0.00 +0.156 HD BRANCH 54 64 ATOM 56 C LIG 1 15.892 2.414 -1.968 0.00 0.00 +0.085 A ATOM 57 C LIG 1 16.376 1.026 -1.703 0.00 0.00 +0.264 A ATOM 58 O LIG 1 17.541 0.745 -1.982 0.00 0.00 -0.267 OA ATOM 59 N LIG 1 15.484 0.121 -1.146 0.00 0.00 -0.289 N ATOM 60 C LIG 1 14.124 0.469 -0.914 0.00 0.00 +0.149 A ATOM 61 C LIG 1 13.694 1.750 -1.209 0.00 0.00 +0.040 A ATOM 62 C LIG 1 12.344 1.948 -0.998 0.00 0.00 +0.126 A ATOM 63 N LIG 1 11.495 1.013 -0.526 0.00 0.00 -0.222 NA ATOM 64 C LIG 1 12.003 -0.187 -0.243 0.00 0.00 +0.222 A ATOM 65 N LIG 1 13.296 -0.479 -0.424 0.00 0.00 -0.196 NA ATOM 66 C LIG 1 14.619 2.782 -1.709 0.00 0.00 -0.023 A ATOM 67 C LIG 1 14.088 4.186 -1.872 0.00 0.00 +0.045 C BRANCH 59 68 ATOM 68 C LIG 1 15.918 -1.253 -0.845 0.00 0.00 +0.092 C ATOM 69 C LIG 1 16.425 -2.042 -2.070 0.00 0.00 +0.025 C ATOM 70 C LIG 1 17.781 -2.616 -1.666 0.00 0.00 +0.002 C ATOM 71 C LIG 1 17.751 -2.641 -0.146 0.00 0.00 +0.002 C ATOM 72 C LIG 1 17.040 -1.341 0.203 0.00 0.00 +0.025 C ENDBRANCH 59 68 BRANCH 56 74 ATOM 73 C LIG 1 18.196 3.569 -1.881 0.00 0.00 +0.092 C ATOM 74 C LIG 1 16.854 3.403 -2.546 0.00 0.00 +0.166 C ATOM 75 O LIG 1 16.548 4.066 -3.537 0.00 0.00 -0.292 OA ENDBRANCH 56 74 ENDBRANCH 54 64 ENDBRANCH 48 54 ENDBRANCH 42 51 ENDBRANCH 41 45 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 1 39 TORSDOF 19