REMARK Name = LIG000401 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.279 1.595 -0.500 0.00 0.00 +0.033 A ATOM 2 C LIG 1 -2.167 2.083 -1.205 0.00 0.00 +0.027 A ATOM 3 C LIG 1 -1.088 1.252 -1.545 0.00 0.00 -0.040 A ATOM 4 C LIG 1 0.091 1.820 -2.295 0.00 0.00 +0.051 C ATOM 5 C LIG 1 1.023 0.726 -2.835 0.00 0.00 +0.089 C ATOM 6 N LIG 1 1.312 -0.352 -1.873 0.00 0.00 -0.298 NA ATOM 7 C LIG 1 0.044 -1.024 -1.518 0.00 0.00 +0.119 C ATOM 8 C LIG 1 -1.090 -0.093 -1.141 0.00 0.00 -0.030 A ATOM 9 C LIG 1 -2.192 -0.585 -0.434 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -3.269 0.252 -0.117 0.00 0.00 +0.023 A ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 -4.326 2.482 -0.199 0.00 0.00 -0.298 N ATOM 12 H LIG 1 -4.163 3.439 -0.522 0.00 0.00 +0.154 HD BRANCH 11 15 ATOM 13 C LIG 1 -7.505 0.803 0.385 0.00 0.00 +0.142 A ATOM 14 N LIG 1 -6.194 0.994 0.092 0.00 0.00 -0.213 NA ATOM 15 C LIG 1 -5.695 2.259 0.078 0.00 0.00 +0.156 A ATOM 16 C LIG 1 -6.551 3.332 0.388 0.00 0.00 +0.165 A ATOM 17 N LIG 1 -7.870 3.188 0.714 0.00 0.00 -0.244 NA ATOM 18 C LIG 1 -8.305 1.906 0.709 0.00 0.00 +0.155 A BRANCH 13 21 ATOM 19 C LIG 1 -9.917 -1.999 -0.264 0.00 0.00 +0.095 C ATOM 20 C LIG 1 -9.122 -0.701 -0.582 0.00 0.00 +0.129 C ATOM 21 N LIG 1 -8.037 -0.494 0.394 0.00 0.00 -0.312 N ATOM 22 C LIG 1 -7.031 -1.558 0.434 0.00 0.00 +0.106 C ATOM 23 C LIG 1 -7.691 -2.943 0.445 0.00 0.00 +0.021 C ATOM 24 C LIG 1 -9.184 -2.887 0.756 0.00 0.00 +0.025 C BRANCH 19 29 ATOM 25 C LIG 1 -13.897 -0.270 2.184 0.00 0.00 +0.133 C ATOM 26 N LIG 1 -13.054 -1.169 1.433 0.00 0.00 -0.287 N ATOM 27 C LIG 1 -11.714 -0.886 1.147 0.00 0.00 +0.305 C ATOM 28 O LIG 1 -11.040 -0.016 1.671 0.00 0.00 -0.252 OA ATOM 29 N LIG 1 -11.310 -1.764 0.130 0.00 0.00 -0.279 N ATOM 30 C LIG 1 -12.346 -2.749 -0.109 0.00 0.00 +0.128 C ATOM 31 C LIG 1 -13.594 -2.089 0.459 0.00 0.00 +0.128 C ENDBRANCH 19 29 ENDBRANCH 13 21 BRANCH 16 32 ATOM 32 C LIG 1 -6.072 4.750 0.326 0.00 0.00 +0.263 C ATOM 33 O LIG 1 -4.980 5.068 -0.134 0.00 0.00 -0.269 OA ATOM 34 N LIG 1 -6.953 5.690 0.793 0.00 0.00 -0.324 N ATOM 35 H LIG 1 -6.732 6.672 0.714 0.00 0.00 +0.145 HD ATOM 36 H LIG 1 -7.880 5.397 1.086 0.00 0.00 +0.145 HD ENDBRANCH 16 32 ENDBRANCH 11 15 ENDBRANCH 1 11 BRANCH 6 37 ATOM 37 C LIG 1 2.040 0.078 -0.667 0.00 0.00 +0.088 C BRANCH 37 38 ATOM 38 C LIG 1 3.420 0.726 -0.930 0.00 0.00 +0.006 C ATOM 39 C LIG 1 4.359 -0.159 -1.771 0.00 0.00 +0.024 C ATOM 40 C LIG 1 5.291 -1.010 -0.912 0.00 0.00 +0.105 C ATOM 41 N LIG 1 6.119 -0.159 -0.042 0.00 0.00 -0.330 N ATOM 42 C LIG 1 5.592 1.164 0.316 0.00 0.00 +0.105 C ATOM 43 C LIG 1 4.070 1.110 0.415 0.00 0.00 +0.024 C BRANCH 41 44 ATOM 44 C LIG 1 7.467 -0.457 0.135 0.00 0.00 +0.030 A ATOM 45 C LIG 1 8.427 0.549 0.352 0.00 0.00 +0.037 A ATOM 46 C LIG 1 9.753 0.186 0.509 0.00 0.00 +0.051 A ATOM 47 C LIG 1 10.938 1.013 0.718 0.00 0.00 +0.255 C ATOM 48 N LIG 1 12.005 0.159 0.802 0.00 0.00 -0.222 N ATOM 49 C LIG 1 11.615 -1.142 0.653 0.00 0.00 +0.254 C ATOM 50 O LIG 1 12.297 -2.147 0.633 0.00 0.00 -0.270 OA ATOM 51 O LIG 1 10.919 2.225 0.813 0.00 0.00 -0.270 OA ATOM 52 C LIG 1 10.165 -1.128 0.472 0.00 0.00 +0.050 A ATOM 53 C LIG 1 9.271 -2.156 0.282 0.00 0.00 +0.015 A ATOM 54 C LIG 1 7.923 -1.805 0.118 0.00 0.00 +0.024 A BRANCH 48 55 ATOM 55 C LIG 1 13.381 0.615 0.944 0.00 0.00 +0.171 C ATOM 56 C LIG 1 14.163 0.234 -0.313 0.00 0.00 +0.240 C ATOM 57 O LIG 1 13.769 0.499 -1.449 0.00 0.00 -0.273 OA ATOM 58 N LIG 1 15.329 -0.465 -0.128 0.00 0.00 -0.255 N ATOM 59 H LIG 1 15.823 -0.708 -0.977 0.00 0.00 +0.158 HD ATOM 60 C LIG 1 15.647 -1.254 0.948 0.00 0.00 +0.219 C ATOM 61 O LIG 1 16.564 -2.068 0.876 0.00 0.00 -0.275 OA ATOM 62 C LIG 1 14.787 -1.121 2.181 0.00 0.00 +0.098 C ATOM 63 C LIG 1 14.070 0.215 2.248 0.00 0.00 +0.041 C ENDBRANCH 48 55 ENDBRANCH 41 44 ENDBRANCH 37 38 ENDBRANCH 6 37 TORSDOF 9