REMARK Name = LIG001721 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.967 -1.914 0.048 0.00 0.00 +0.001 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.418 -0.601 0.620 0.00 0.00 +0.015 C BRANCH 2 3 ATOM 3 C LIG 1 -1.114 0.646 0.045 0.00 0.00 +0.084 C BRANCH 3 7 ATOM 4 N LIG 1 -5.177 1.678 1.114 0.00 0.00 -0.326 N ATOM 5 C LIG 1 -4.766 1.708 -0.312 0.00 0.00 +0.120 C ATOM 6 C LIG 1 -3.226 1.749 -0.488 0.00 0.00 +0.103 C ATOM 7 N LIG 1 -2.562 0.677 0.273 0.00 0.00 -0.299 NA ATOM 8 C LIG 1 -2.931 0.729 1.707 0.00 0.00 +0.103 C ATOM 9 C LIG 1 -4.063 1.719 2.074 0.00 0.00 +0.120 C BRANCH 4 13 ATOM 10 C LIG 1 -8.625 -0.597 1.928 0.00 0.00 +0.125 A ATOM 11 N LIG 1 -7.506 -0.815 2.648 0.00 0.00 -0.238 NA ATOM 12 C LIG 1 -6.406 -0.062 2.371 0.00 0.00 +0.136 A ATOM 13 C LIG 1 -6.316 0.920 1.386 0.00 0.00 +0.048 A ATOM 14 C LIG 1 -7.495 1.119 0.665 0.00 0.00 +0.028 A ATOM 15 C LIG 1 -8.647 0.368 0.933 0.00 0.00 +0.045 A BRANCH 10 16 ATOM 16 N LIG 1 -9.690 -1.413 2.253 0.00 0.00 -0.268 N ATOM 17 H LIG 1 -9.447 -2.098 2.951 0.00 0.00 +0.156 HD BRANCH 16 26 ATOM 18 C LIG 1 -15.523 -1.187 -0.234 0.00 0.00 +0.085 A ATOM 19 C LIG 1 -14.729 -0.018 -0.717 0.00 0.00 +0.264 A ATOM 20 O LIG 1 -15.232 0.729 -1.555 0.00 0.00 -0.267 OA ATOM 21 N LIG 1 -13.463 0.174 -0.185 0.00 0.00 -0.289 N ATOM 22 C LIG 1 -12.866 -0.796 0.670 0.00 0.00 +0.149 A ATOM 23 C LIG 1 -13.622 -1.877 1.090 0.00 0.00 +0.040 A ATOM 24 C LIG 1 -12.945 -2.740 1.930 0.00 0.00 +0.126 A ATOM 25 N LIG 1 -11.667 -2.579 2.324 0.00 0.00 -0.222 NA ATOM 26 C LIG 1 -11.004 -1.522 1.844 0.00 0.00 +0.222 A ATOM 27 N LIG 1 -11.574 -0.625 1.032 0.00 0.00 -0.196 NA ATOM 28 C LIG 1 -15.019 -2.065 0.658 0.00 0.00 -0.023 A ATOM 29 C LIG 1 -15.783 -3.227 1.246 0.00 0.00 +0.045 C BRANCH 21 30 ATOM 30 C LIG 1 -12.651 1.331 -0.599 0.00 0.00 +0.092 C ATOM 31 C LIG 1 -12.171 1.245 -2.056 0.00 0.00 +0.025 C ATOM 32 C LIG 1 -12.069 2.697 -2.498 0.00 0.00 +0.002 C ATOM 33 C LIG 1 -13.283 3.341 -1.851 0.00 0.00 +0.002 C ATOM 34 C LIG 1 -13.355 2.701 -0.467 0.00 0.00 +0.025 C ENDBRANCH 21 30 BRANCH 18 36 ATOM 35 C LIG 1 -17.857 -0.203 -0.694 0.00 0.00 +0.092 C ATOM 36 C LIG 1 -16.905 -1.369 -0.770 0.00 0.00 +0.166 C ATOM 37 O LIG 1 -17.251 -2.446 -1.258 0.00 0.00 -0.292 OA ENDBRANCH 18 36 ENDBRANCH 16 26 ENDBRANCH 10 16 ENDBRANCH 4 13 ENDBRANCH 3 7 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 38 ATOM 38 C LIG 1 -0.280 -3.155 0.630 0.00 0.00 +0.003 C BRANCH 38 39 ATOM 39 C LIG 1 0.811 -3.759 -0.261 0.00 0.00 +0.041 C BRANCH 39 40 ATOM 40 C LIG 1 2.044 -2.885 -0.473 0.00 0.00 +0.229 C BRANCH 40 41 ATOM 41 O LIG 1 2.616 -2.569 0.794 0.00 0.00 -0.492 OA BRANCH 41 42 ATOM 42 C LIG 1 3.782 -1.853 0.795 0.00 0.00 +0.121 A ATOM 43 C LIG 1 4.439 -1.351 -0.331 0.00 0.00 +0.050 A ATOM 44 C LIG 1 5.638 -0.628 -0.197 0.00 0.00 -0.030 A ATOM 45 C LIG 1 6.160 -0.403 1.086 0.00 0.00 +0.005 A ATOM 46 C LIG 1 5.507 -0.905 2.210 0.00 0.00 +0.004 A ATOM 47 C LIG 1 4.323 -1.627 2.062 0.00 0.00 +0.045 A BRANCH 44 48 ATOM 48 C LIG 1 6.331 -0.066 -1.421 0.00 0.00 +0.119 C BRANCH 48 49 ATOM 49 N LIG 1 7.761 -0.398 -1.502 0.00 0.00 -0.298 NA ATOM 50 C LIG 1 8.012 -1.821 -1.720 0.00 0.00 +0.085 C ATOM 51 C LIG 1 9.503 -2.135 -1.532 0.00 0.00 +0.023 C ATOM 52 C LIG 1 10.442 -1.105 -2.198 0.00 0.00 +0.021 C ATOM 53 C LIG 1 9.660 -0.201 -3.159 0.00 0.00 +0.023 C ATOM 54 C LIG 1 8.430 0.444 -2.507 0.00 0.00 +0.085 C BRANCH 52 55 ATOM 55 C LIG 1 11.297 -0.277 -1.240 0.00 0.00 -0.044 A ATOM 56 C LIG 1 12.613 0.058 -1.624 0.00 0.00 +0.009 A ATOM 57 C LIG 1 13.383 0.842 -0.781 0.00 0.00 -0.018 A ATOM 58 C LIG 1 14.774 1.352 -0.958 0.00 0.00 +0.144 C ATOM 59 N LIG 1 15.022 2.045 0.302 0.00 0.00 -0.282 N ATOM 60 C LIG 1 13.887 2.094 1.100 0.00 0.00 +0.248 C ATOM 61 O LIG 1 13.738 2.678 2.155 0.00 0.00 -0.270 OA ATOM 62 C LIG 1 12.860 1.292 0.427 0.00 0.00 +0.042 A ATOM 63 C LIG 1 11.578 0.995 0.840 0.00 0.00 +0.013 A ATOM 64 C LIG 1 10.795 0.205 -0.008 0.00 0.00 +0.004 A BRANCH 59 65 ATOM 65 C LIG 1 16.223 2.832 0.585 0.00 0.00 +0.163 C ATOM 66 C LIG 1 17.236 2.837 -0.569 0.00 0.00 +0.240 C ATOM 67 O LIG 1 17.045 3.448 -1.620 0.00 0.00 -0.273 OA ATOM 68 N LIG 1 18.321 2.003 -0.445 0.00 0.00 -0.255 N ATOM 69 H LIG 1 18.934 1.958 -1.247 0.00 0.00 +0.158 HD ATOM 70 C LIG 1 18.514 1.024 0.498 0.00 0.00 +0.219 C ATOM 71 O LIG 1 19.378 0.166 0.347 0.00 0.00 -0.275 OA ATOM 72 C LIG 1 17.565 1.016 1.670 0.00 0.00 +0.098 C ATOM 73 C LIG 1 16.926 2.381 1.870 0.00 0.00 +0.041 C ENDBRANCH 59 65 ENDBRANCH 52 55 ENDBRANCH 48 49 ENDBRANCH 44 48 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 1 38 TORSDOF 17