REMARK Name = LIG001458 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.903 0.246 -1.258 0.00 0.00 +0.021 C ATOM 2 C LIG 1 0.133 -0.661 -1.954 0.00 0.00 +0.023 C ATOM 3 C LIG 1 1.368 -0.902 -1.084 0.00 0.00 +0.085 C ATOM 4 N LIG 1 2.049 0.335 -0.670 0.00 0.00 -0.302 NA ATOM 5 C LIG 1 1.139 1.474 -0.481 0.00 0.00 +0.085 C ATOM 6 C LIG 1 -0.279 1.045 -0.105 0.00 0.00 +0.023 C ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 -4.482 -1.978 -0.123 0.00 0.00 +0.032 A ATOM 8 C LIG 1 -4.543 -0.899 -1.004 0.00 0.00 +0.023 A ATOM 9 C LIG 1 -3.394 -0.176 -1.350 0.00 0.00 +0.006 A ATOM 10 C LIG 1 -2.143 -0.514 -0.822 0.00 0.00 -0.044 A ATOM 11 C LIG 1 -2.078 -1.581 0.080 0.00 0.00 +0.006 A ATOM 12 C LIG 1 -3.229 -2.301 0.419 0.00 0.00 +0.023 A BRANCH 7 13 ATOM 13 N LIG 1 -5.585 -2.777 0.212 0.00 0.00 -0.298 N ATOM 14 H LIG 1 -5.368 -3.561 0.834 0.00 0.00 +0.154 HD BRANCH 13 17 ATOM 15 C LIG 1 -8.814 -1.346 -0.667 0.00 0.00 +0.142 A ATOM 16 N LIG 1 -7.489 -1.447 -0.400 0.00 0.00 -0.213 NA ATOM 17 C LIG 1 -6.971 -2.643 -0.010 0.00 0.00 +0.156 A ATOM 18 C LIG 1 -7.828 -3.751 0.101 0.00 0.00 +0.165 A ATOM 19 N LIG 1 -9.159 -3.714 -0.198 0.00 0.00 -0.244 NA ATOM 20 C LIG 1 -9.606 -2.497 -0.589 0.00 0.00 +0.155 A BRANCH 15 23 ATOM 21 C LIG 1 -10.669 1.593 0.189 0.00 0.00 +0.095 C ATOM 22 C LIG 1 -10.693 0.270 -0.612 0.00 0.00 +0.129 C ATOM 23 N LIG 1 -9.332 -0.109 -1.044 0.00 0.00 -0.312 N ATOM 24 C LIG 1 -8.351 0.973 -1.207 0.00 0.00 +0.106 C ATOM 25 C LIG 1 -9.047 2.250 -1.672 0.00 0.00 +0.021 C ATOM 26 C LIG 1 -10.091 2.737 -0.663 0.00 0.00 +0.025 C BRANCH 21 31 ATOM 27 C LIG 1 -15.483 2.797 0.578 0.00 0.00 +0.133 C ATOM 28 N LIG 1 -14.076 2.707 0.885 0.00 0.00 -0.287 N ATOM 29 C LIG 1 -13.146 2.092 0.045 0.00 0.00 +0.305 C ATOM 30 O LIG 1 -13.330 1.742 -1.108 0.00 0.00 -0.252 OA ATOM 31 N LIG 1 -11.960 1.944 0.776 0.00 0.00 -0.279 N ATOM 32 C LIG 1 -12.066 2.636 2.044 0.00 0.00 +0.128 C ATOM 33 C LIG 1 -13.568 2.793 2.233 0.00 0.00 +0.128 C ENDBRANCH 21 31 ENDBRANCH 15 23 BRANCH 18 34 ATOM 34 C LIG 1 -7.326 -5.070 0.602 0.00 0.00 +0.263 C ATOM 35 O LIG 1 -6.215 -5.212 1.102 0.00 0.00 -0.269 OA ATOM 36 N LIG 1 -8.205 -6.118 0.502 0.00 0.00 -0.324 N ATOM 37 H LIG 1 -9.144 -5.954 0.156 0.00 0.00 +0.145 HD ATOM 38 H LIG 1 -7.952 -7.018 0.879 0.00 0.00 +0.145 HD ENDBRANCH 18 34 ENDBRANCH 13 17 ENDBRANCH 7 13 ENDBRANCH 1 10 BRANCH 4 39 ATOM 39 C LIG 1 3.171 0.700 -1.548 0.00 0.00 +0.088 C BRANCH 39 40 ATOM 40 C LIG 1 4.432 -0.159 -1.300 0.00 0.00 +0.003 C ATOM 41 C LIG 1 4.957 0.007 0.141 0.00 0.00 +0.006 C ATOM 42 C LIG 1 6.482 -0.061 0.257 0.00 0.00 +0.022 C ATOM 43 C LIG 1 7.090 -1.079 -0.713 0.00 0.00 +0.070 C ATOM 44 C LIG 1 6.734 -0.736 -2.176 0.00 0.00 +0.022 C ATOM 45 C LIG 1 5.521 0.185 -2.322 0.00 0.00 +0.006 C BRANCH 43 46 ATOM 46 N LIG 1 8.550 -1.101 -0.595 0.00 0.00 -0.340 N ATOM 47 H LIG 1 8.978 -0.229 -0.935 0.00 0.00 +0.146 HD BRANCH 46 48 ATOM 48 C LIG 1 9.189 -1.552 0.559 0.00 0.00 +0.040 A ATOM 49 C LIG 1 10.438 -1.058 0.922 0.00 0.00 +0.070 A ATOM 50 C LIG 1 11.231 0.021 0.327 0.00 0.00 +0.256 C ATOM 51 N LIG 1 12.397 0.104 1.042 0.00 0.00 -0.222 N ATOM 52 C LIG 1 12.386 -0.752 2.107 0.00 0.00 +0.255 C ATOM 53 O LIG 1 13.204 -0.874 2.999 0.00 0.00 -0.270 OA ATOM 54 O LIG 1 10.868 0.713 -0.608 0.00 0.00 -0.269 OA ATOM 55 C LIG 1 11.143 -1.519 2.020 0.00 0.00 +0.051 A ATOM 56 C LIG 1 10.655 -2.518 2.837 0.00 0.00 +0.014 A ATOM 57 C LIG 1 9.416 -3.061 2.494 0.00 0.00 +0.003 A ATOM 58 C LIG 1 8.703 -2.592 1.366 0.00 0.00 +0.024 A BRANCH 51 59 ATOM 59 C LIG 1 13.363 1.173 0.838 0.00 0.00 +0.171 C ATOM 60 C LIG 1 13.097 2.298 1.844 0.00 0.00 +0.240 C ATOM 61 O LIG 1 12.008 2.498 2.382 0.00 0.00 -0.273 OA ATOM 62 N LIG 1 14.152 3.155 2.069 0.00 0.00 -0.255 N ATOM 63 H LIG 1 13.971 3.919 2.705 0.00 0.00 +0.158 HD ATOM 64 C LIG 1 15.427 3.078 1.566 0.00 0.00 +0.219 C ATOM 65 O LIG 1 16.262 3.939 1.825 0.00 0.00 -0.275 OA ATOM 66 C LIG 1 15.717 1.928 0.629 0.00 0.00 +0.098 C ATOM 67 C LIG 1 14.820 0.733 0.922 0.00 0.00 +0.041 C ENDBRANCH 51 59 ENDBRANCH 46 48 ENDBRANCH 43 46 ENDBRANCH 39 40 ENDBRANCH 4 39 TORSDOF 11