REMARK Name = LIG000647 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.796 -0.290 -2.463 0.00 0.00 +0.127 C ATOM 2 C LIG 1 -3.934 0.720 -1.698 0.00 0.00 +0.134 C ATOM 3 N LIG 1 -2.629 0.909 -2.353 0.00 0.00 -0.299 N ATOM 4 C LIG 1 -1.514 1.152 -1.558 0.00 0.00 +0.216 C ATOM 5 O LIG 1 -1.605 1.324 -0.343 0.00 0.00 -0.276 OA ATOM 6 C LIG 1 -2.595 0.826 -3.813 0.00 0.00 +0.108 C ATOM 7 C LIG 1 -3.959 1.108 -4.437 0.00 0.00 +0.021 C ATOM 8 C LIG 1 -5.040 0.159 -3.915 0.00 0.00 +0.030 C ENDROOT BRANCH 1 13 ATOM 9 C LIG 1 -8.599 -2.809 -0.836 0.00 0.00 +0.131 A ATOM 10 C LIG 1 -7.809 -1.665 -1.014 0.00 0.00 +0.086 A ATOM 11 C LIG 1 -7.841 -0.272 -0.697 0.00 0.00 +0.105 A ATOM 12 N LIG 1 -6.781 0.374 -1.221 0.00 0.00 -0.168 NA ATOM 13 N LIG 1 -6.044 -0.604 -1.786 0.00 0.00 -0.241 N ATOM 14 C LIG 1 -6.623 -1.840 -1.708 0.00 0.00 +0.164 A ATOM 15 N LIG 1 -6.143 -2.989 -2.216 0.00 0.00 -0.216 NA ATOM 16 C LIG 1 -6.969 -4.016 -1.963 0.00 0.00 +0.225 A ATOM 17 N LIG 1 -8.152 -3.987 -1.318 0.00 0.00 -0.220 NA BRANCH 11 18 ATOM 18 C LIG 1 -8.844 0.469 0.066 0.00 0.00 +0.003 A ATOM 19 C LIG 1 -9.317 -0.017 1.294 0.00 0.00 +0.014 A ATOM 20 C LIG 1 -10.282 0.694 2.013 0.00 0.00 +0.047 A ATOM 21 C LIG 1 -10.782 1.896 1.504 0.00 0.00 +0.128 A ATOM 22 C LIG 1 -10.289 2.409 0.305 0.00 0.00 +0.047 A ATOM 23 C LIG 1 -9.326 1.695 -0.414 0.00 0.00 +0.014 A BRANCH 21 24 ATOM 24 O LIG 1 -11.706 2.660 2.180 0.00 0.00 -0.456 OA BRANCH 24 25 ATOM 25 C LIG 1 -12.821 2.014 2.667 0.00 0.00 +0.128 A ATOM 26 C LIG 1 -13.596 1.155 1.883 0.00 0.00 +0.046 A ATOM 27 C LIG 1 -14.736 0.562 2.426 0.00 0.00 +0.004 A ATOM 28 C LIG 1 -15.108 0.839 3.742 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -14.345 1.714 4.515 0.00 0.00 +0.004 A ATOM 30 C LIG 1 -13.204 2.308 3.975 0.00 0.00 +0.046 A ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 11 18 BRANCH 9 31 ATOM 31 N LIG 1 -9.840 -2.829 -0.217 0.00 0.00 -0.342 N ATOM 32 H LIG 1 -10.382 -1.980 -0.314 0.00 0.00 +0.144 HD ATOM 33 H LIG 1 -10.332 -3.689 -0.437 0.00 0.00 +0.144 HD ENDBRANCH 9 31 ENDBRANCH 1 13 BRANCH 4 34 ATOM 34 C LIG 1 -0.169 1.196 -2.272 0.00 0.00 +0.096 C BRANCH 34 35 ATOM 35 C LIG 1 1.034 1.208 -1.325 0.00 0.00 +0.009 C BRANCH 35 36 ATOM 36 C LIG 1 1.225 -0.130 -0.602 0.00 0.00 +0.000 C BRANCH 36 37 ATOM 37 C LIG 1 2.432 -0.137 0.340 0.00 0.00 +0.000 C BRANCH 37 38 ATOM 38 C LIG 1 3.800 0.007 -0.336 0.00 0.00 +0.000 C BRANCH 38 39 ATOM 39 C LIG 1 4.112 -0.997 -1.453 0.00 0.00 +0.000 C BRANCH 39 40 ATOM 40 C LIG 1 3.962 -2.482 -1.104 0.00 0.00 +0.000 C BRANCH 40 41 ATOM 41 C LIG 1 5.202 -3.152 -0.501 0.00 0.00 +0.002 C BRANCH 41 42 ATOM 42 C LIG 1 5.633 -2.592 0.852 0.00 0.00 +0.019 C BRANCH 42 43 ATOM 43 C LIG 1 6.686 -3.484 1.516 0.00 0.00 +0.101 C BRANCH 43 44 ATOM 44 N LIG 1 7.151 -2.902 2.773 0.00 0.00 -0.344 N ATOM 45 H LIG 1 6.418 -2.852 3.477 0.00 0.00 +0.146 HD BRANCH 44 46 ATOM 46 C LIG 1 8.007 -1.799 2.799 0.00 0.00 +0.028 A ATOM 47 C LIG 1 8.837 -1.444 1.725 0.00 0.00 +0.036 A ATOM 48 C LIG 1 9.690 -0.367 1.885 0.00 0.00 +0.051 A ATOM 49 C LIG 1 10.637 0.230 0.947 0.00 0.00 +0.255 C ATOM 50 N LIG 1 11.219 1.286 1.590 0.00 0.00 -0.222 N ATOM 51 C LIG 1 10.760 1.400 2.877 0.00 0.00 +0.254 C ATOM 52 O LIG 1 11.059 2.217 3.727 0.00 0.00 -0.270 OA ATOM 53 O LIG 1 10.843 -0.190 -0.175 0.00 0.00 -0.270 OA ATOM 54 C LIG 1 9.772 0.341 3.065 0.00 0.00 +0.050 A ATOM 55 C LIG 1 9.008 0.006 4.160 0.00 0.00 +0.015 A ATOM 56 C LIG 1 8.133 -1.081 4.018 0.00 0.00 +0.024 A BRANCH 50 57 ATOM 57 C LIG 1 12.263 2.138 1.038 0.00 0.00 +0.171 C ATOM 58 C LIG 1 13.533 1.308 0.833 0.00 0.00 +0.240 C ATOM 59 O LIG 1 13.959 0.517 1.674 0.00 0.00 -0.273 OA ATOM 60 N LIG 1 14.195 1.488 -0.352 0.00 0.00 -0.255 N ATOM 61 H LIG 1 15.049 0.954 -0.447 0.00 0.00 +0.158 HD ATOM 62 C LIG 1 13.599 1.773 -1.553 0.00 0.00 +0.219 C ATOM 63 O LIG 1 14.178 1.547 -2.611 0.00 0.00 -0.275 OA ATOM 64 C LIG 1 12.184 2.294 -1.512 0.00 0.00 +0.098 C ATOM 65 C LIG 1 11.850 2.955 -0.186 0.00 0.00 +0.041 C ENDBRANCH 50 57 ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 4 34 TORSDOF 18