REMARK Name = LIG001747 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.156 -1.294 0.092 0.00 0.00 +0.037 A ATOM 2 C LIG 1 -0.974 -2.665 -0.146 0.00 0.00 +0.027 A ATOM 3 C LIG 1 0.301 -3.221 -0.394 0.00 0.00 -0.037 A ATOM 4 C LIG 1 1.399 -2.342 -0.404 0.00 0.00 +0.050 A ATOM 5 C LIG 1 1.218 -0.981 -0.160 0.00 0.00 +0.135 A ATOM 6 C LIG 1 -0.044 -0.449 0.084 0.00 0.00 +0.069 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 -3.664 -1.277 0.270 0.00 0.00 +0.270 C ATOM 8 N LIG 1 -2.410 -0.697 0.333 0.00 0.00 -0.280 N ATOM 9 H LIG 1 -2.412 0.293 0.560 0.00 0.00 +0.155 HD ATOM 10 O LIG 1 -3.906 -2.442 -0.023 0.00 0.00 -0.268 OA BRANCH 7 14 ATOM 11 N LIG 1 -6.628 0.765 0.906 0.00 0.00 -0.213 N ATOM 12 C LIG 1 -6.102 -0.439 0.412 0.00 0.00 +0.074 A ATOM 13 C LIG 1 -6.861 -1.566 -0.184 0.00 0.00 +0.068 C ATOM 14 C LIG 1 -4.727 -0.315 0.575 0.00 0.00 +0.170 A ATOM 15 N LIG 1 -4.442 0.931 1.054 0.00 0.00 -0.124 NA ATOM 16 N LIG 1 -5.582 1.562 1.258 0.00 0.00 -0.060 NA BRANCH 11 19 ATOM 17 C LIG 1 -10.399 0.837 0.966 0.00 0.00 +0.122 A ATOM 18 C LIG 1 -9.076 0.389 0.830 0.00 0.00 +0.077 A ATOM 19 C LIG 1 -7.978 1.234 1.059 0.00 0.00 +0.112 A ATOM 20 C LIG 1 -8.264 2.558 1.452 0.00 0.00 +0.146 A ATOM 21 C LIG 1 -9.587 2.990 1.645 0.00 0.00 +0.051 A ATOM 22 C LIG 1 -10.655 2.135 1.395 0.00 0.00 +0.049 A BRANCH 17 24 ATOM 23 C LIG 1 -12.634 0.405 0.308 0.00 0.00 +0.277 C ATOM 24 O LIG 1 -11.357 -0.103 0.688 0.00 0.00 -0.495 OA ENDBRANCH 17 24 BRANCH 20 25 ATOM 25 O LIG 1 -7.301 3.490 1.741 0.00 0.00 -0.493 OA ATOM 26 C LIG 1 -7.056 4.327 0.610 0.00 0.00 +0.277 C ENDBRANCH 20 25 ENDBRANCH 11 19 ENDBRANCH 7 14 ENDBRANCH 1 8 BRANCH 3 27 ATOM 27 C LIG 1 0.514 -4.723 -0.657 0.00 0.00 -0.012 C ATOM 28 C LIG 1 1.440 -5.310 0.431 0.00 0.00 +0.015 C ATOM 29 C LIG 1 -0.789 -5.557 -0.647 0.00 0.00 +0.015 C ATOM 30 C LIG 1 1.170 -4.924 -2.042 0.00 0.00 +0.015 C ENDBRANCH 3 27 BRANCH 5 31 ATOM 31 O LIG 1 2.286 -0.082 -0.302 0.00 0.00 -0.411 OA BRANCH 31 32 ATOM 32 C LIG 1 3.365 -0.231 0.553 0.00 0.00 +0.410 C ATOM 33 N LIG 1 4.469 0.521 0.227 0.00 0.00 -0.250 N ATOM 34 H LIG 1 5.249 0.322 0.855 0.00 0.00 +0.158 HD ATOM 35 O LIG 1 3.389 -0.974 1.529 0.00 0.00 -0.226 OA BRANCH 33 36 ATOM 36 C LIG 1 4.738 1.378 -0.860 0.00 0.00 +0.049 A ATOM 37 C LIG 1 6.034 1.851 -1.031 0.00 0.00 +0.071 A ATOM 38 C LIG 1 7.243 1.625 -0.238 0.00 0.00 +0.256 C ATOM 39 N LIG 1 8.260 2.298 -0.851 0.00 0.00 -0.222 N ATOM 40 C LIG 1 7.835 2.892 -2.008 0.00 0.00 +0.255 C ATOM 41 O LIG 1 8.475 3.513 -2.838 0.00 0.00 -0.270 OA ATOM 42 O LIG 1 7.276 0.920 0.751 0.00 0.00 -0.269 OA ATOM 43 C LIG 1 6.402 2.637 -2.110 0.00 0.00 +0.051 A ATOM 44 C LIG 1 5.501 3.033 -3.075 0.00 0.00 +0.014 A ATOM 45 C LIG 1 4.182 2.609 -2.916 0.00 0.00 +0.003 A ATOM 46 C LIG 1 3.805 1.793 -1.821 0.00 0.00 +0.024 A BRANCH 39 47 ATOM 47 C LIG 1 9.658 2.275 -0.440 0.00 0.00 +0.171 C ATOM 48 C LIG 1 10.185 0.843 -0.546 0.00 0.00 +0.240 C ATOM 49 O LIG 1 10.030 0.151 -1.550 0.00 0.00 -0.273 OA ATOM 50 N LIG 1 10.823 0.338 0.558 0.00 0.00 -0.255 N ATOM 51 H LIG 1 11.149 -0.614 0.457 0.00 0.00 +0.158 HD ATOM 52 C LIG 1 10.580 0.698 1.856 0.00 0.00 +0.219 C ATOM 53 O LIG 1 10.875 -0.056 2.781 0.00 0.00 -0.275 OA ATOM 54 C LIG 1 9.869 2.008 2.093 0.00 0.00 +0.098 C ATOM 55 C LIG 1 9.951 2.945 0.900 0.00 0.00 +0.041 C ENDBRANCH 39 47 ENDBRANCH 33 36 ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 10