REMARK Name = LIG001359 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.657 -2.433 0.800 0.00 0.00 +0.127 C ATOM 2 C LIG 1 -3.411 -2.173 1.659 0.00 0.00 +0.134 C ATOM 3 N LIG 1 -2.251 -1.608 0.954 0.00 0.00 -0.299 N ATOM 4 C LIG 1 -1.107 -1.412 1.732 0.00 0.00 +0.216 C ATOM 5 O LIG 1 -1.023 -1.855 2.878 0.00 0.00 -0.276 OA ATOM 6 C LIG 1 -2.480 -0.944 -0.327 0.00 0.00 +0.108 C ATOM 7 C LIG 1 -3.383 -1.724 -1.282 0.00 0.00 +0.021 C ATOM 8 C LIG 1 -4.227 -2.809 -0.621 0.00 0.00 +0.030 C ENDROOT BRANCH 1 13 ATOM 9 C LIG 1 -7.161 1.724 1.423 0.00 0.00 +0.131 A ATOM 10 C LIG 1 -6.944 0.398 1.025 0.00 0.00 +0.086 A ATOM 11 C LIG 1 -7.681 -0.679 0.453 0.00 0.00 +0.105 A ATOM 12 N LIG 1 -6.926 -1.786 0.355 0.00 0.00 -0.168 NA ATOM 13 N LIG 1 -5.702 -1.413 0.803 0.00 0.00 -0.241 N ATOM 14 C LIG 1 -5.667 -0.109 1.219 0.00 0.00 +0.164 A ATOM 15 N LIG 1 -4.620 0.561 1.728 0.00 0.00 -0.216 NA ATOM 16 C LIG 1 -4.938 1.820 2.060 0.00 0.00 +0.225 A ATOM 17 N LIG 1 -6.132 2.426 1.939 0.00 0.00 -0.220 NA BRANCH 11 18 ATOM 18 C LIG 1 -9.075 -0.707 0.014 0.00 0.00 +0.003 A ATOM 19 C LIG 1 -9.600 0.313 -0.792 0.00 0.00 +0.014 A ATOM 20 C LIG 1 -10.938 0.278 -1.196 0.00 0.00 +0.047 A ATOM 21 C LIG 1 -11.757 -0.779 -0.794 0.00 0.00 +0.128 A ATOM 22 C LIG 1 -11.236 -1.820 -0.029 0.00 0.00 +0.047 A ATOM 23 C LIG 1 -9.900 -1.781 0.378 0.00 0.00 +0.014 A BRANCH 21 24 ATOM 24 O LIG 1 -13.069 -0.883 -1.192 0.00 0.00 -0.456 OA BRANCH 24 25 ATOM 25 C LIG 1 -13.885 0.202 -0.963 0.00 0.00 +0.128 A ATOM 26 C LIG 1 -14.780 0.540 -1.979 0.00 0.00 +0.046 A ATOM 27 C LIG 1 -15.664 1.606 -1.803 0.00 0.00 +0.004 A ATOM 28 C LIG 1 -15.661 2.322 -0.606 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -14.782 1.971 0.418 0.00 0.00 +0.004 A ATOM 30 C LIG 1 -13.897 0.905 0.245 0.00 0.00 +0.046 A ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 11 18 BRANCH 9 31 ATOM 31 N LIG 1 -8.380 2.385 1.358 0.00 0.00 -0.342 N ATOM 32 H LIG 1 -9.191 1.794 1.488 0.00 0.00 +0.144 HD ATOM 33 H LIG 1 -8.355 3.221 1.933 0.00 0.00 +0.144 HD ENDBRANCH 9 31 ENDBRANCH 1 13 BRANCH 4 34 ATOM 34 C LIG 1 0.044 -0.650 1.091 0.00 0.00 +0.096 C BRANCH 34 35 ATOM 35 C LIG 1 1.214 -0.447 2.056 0.00 0.00 +0.009 C BRANCH 35 36 ATOM 36 C LIG 1 2.333 0.428 1.483 0.00 0.00 +0.000 C BRANCH 36 37 ATOM 37 C LIG 1 2.985 -0.077 0.191 0.00 0.00 +0.000 C BRANCH 37 38 ATOM 38 C LIG 1 3.649 -1.448 0.340 0.00 0.00 +0.002 C BRANCH 38 39 ATOM 39 C LIG 1 4.291 -1.960 -0.956 0.00 0.00 +0.019 C BRANCH 39 40 ATOM 40 C LIG 1 5.461 -1.121 -1.480 0.00 0.00 +0.101 C BRANCH 40 41 ATOM 41 N LIG 1 6.547 -1.098 -0.505 0.00 0.00 -0.344 N ATOM 42 H LIG 1 6.689 -1.999 -0.050 0.00 0.00 +0.146 HD BRANCH 41 43 ATOM 43 C LIG 1 7.760 -0.477 -0.819 0.00 0.00 +0.028 A ATOM 44 C LIG 1 8.875 -0.764 -0.013 0.00 0.00 +0.036 A ATOM 45 C LIG 1 10.060 -0.101 -0.270 0.00 0.00 +0.051 A ATOM 46 C LIG 1 11.365 -0.211 0.377 0.00 0.00 +0.255 C ATOM 47 N LIG 1 12.186 0.699 -0.235 0.00 0.00 -0.222 N ATOM 48 C LIG 1 11.545 1.336 -1.263 0.00 0.00 +0.254 C ATOM 49 O LIG 1 11.983 2.144 -2.058 0.00 0.00 -0.270 OA ATOM 50 O LIG 1 11.621 -0.979 1.284 0.00 0.00 -0.270 OA ATOM 51 C LIG 1 10.170 0.844 -1.268 0.00 0.00 +0.050 A ATOM 52 C LIG 1 9.097 1.182 -2.062 0.00 0.00 +0.015 A ATOM 53 C LIG 1 7.884 0.521 -1.817 0.00 0.00 +0.024 A BRANCH 47 54 ATOM 54 C LIG 1 13.612 0.780 0.041 0.00 0.00 +0.171 C ATOM 55 C LIG 1 14.377 -0.020 -1.019 0.00 0.00 +0.240 C ATOM 56 O LIG 1 13.878 -0.919 -1.694 0.00 0.00 -0.273 OA ATOM 57 N LIG 1 15.715 0.283 -1.141 0.00 0.00 -0.255 N ATOM 58 H LIG 1 16.226 -0.252 -1.831 0.00 0.00 +0.158 HD ATOM 59 C LIG 1 16.401 1.320 -0.558 0.00 0.00 +0.219 C ATOM 60 O LIG 1 17.585 1.518 -0.814 0.00 0.00 -0.275 OA ATOM 61 C LIG 1 15.642 2.152 0.450 0.00 0.00 +0.098 C ATOM 62 C LIG 1 14.158 2.203 0.119 0.00 0.00 +0.041 C ENDBRANCH 47 54 ENDBRANCH 41 43 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 15