REMARK Name = LIG001289 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.649 2.751 0.910 0.00 0.00 +0.127 C ATOM 2 C LIG 1 -2.770 2.193 -0.213 0.00 0.00 +0.134 C ATOM 3 N LIG 1 -1.344 2.495 -0.015 0.00 0.00 -0.299 N ATOM 4 C LIG 1 -0.571 2.728 -1.152 0.00 0.00 +0.216 C ATOM 5 O LIG 1 -1.077 2.838 -2.270 0.00 0.00 -0.276 OA ATOM 6 C LIG 1 -0.799 2.137 1.294 0.00 0.00 +0.108 C ATOM 7 C LIG 1 -1.641 2.716 2.428 0.00 0.00 +0.021 C ATOM 8 C LIG 1 -3.113 2.333 2.289 0.00 0.00 +0.030 C ENDROOT BRANCH 1 13 ATOM 9 C LIG 1 -8.329 3.016 -0.326 0.00 0.00 +0.131 A ATOM 10 C LIG 1 -7.168 2.392 0.148 0.00 0.00 +0.086 A ATOM 11 C LIG 1 -6.759 1.119 0.648 0.00 0.00 +0.105 A ATOM 12 N LIG 1 -5.461 1.127 1.008 0.00 0.00 -0.168 NA ATOM 13 N LIG 1 -5.040 2.374 0.706 0.00 0.00 -0.241 N ATOM 14 C LIG 1 -6.023 3.170 0.187 0.00 0.00 +0.164 A ATOM 15 N LIG 1 -5.901 4.450 -0.206 0.00 0.00 -0.216 NA ATOM 16 C LIG 1 -7.066 4.932 -0.666 0.00 0.00 +0.225 A ATOM 17 N LIG 1 -8.254 4.300 -0.735 0.00 0.00 -0.220 NA BRANCH 11 18 ATOM 18 C LIG 1 -7.552 -0.098 0.807 0.00 0.00 +0.003 A ATOM 19 C LIG 1 -7.518 -0.801 2.019 0.00 0.00 +0.014 A ATOM 20 C LIG 1 -8.282 -1.959 2.187 0.00 0.00 +0.047 A ATOM 21 C LIG 1 -9.069 -2.432 1.138 0.00 0.00 +0.128 A ATOM 22 C LIG 1 -9.117 -1.736 -0.071 0.00 0.00 +0.047 A ATOM 23 C LIG 1 -8.347 -0.581 -0.241 0.00 0.00 +0.014 A BRANCH 21 24 ATOM 24 O LIG 1 -9.828 -3.553 1.387 0.00 0.00 -0.456 OA BRANCH 24 25 ATOM 25 C LIG 1 -9.856 -4.530 0.417 0.00 0.00 +0.128 A ATOM 26 C LIG 1 -8.700 -5.021 -0.195 0.00 0.00 +0.046 A ATOM 27 C LIG 1 -8.798 -6.037 -1.146 0.00 0.00 +0.004 A ATOM 28 C LIG 1 -10.045 -6.574 -1.470 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -11.195 -6.103 -0.836 0.00 0.00 +0.004 A ATOM 30 C LIG 1 -11.100 -5.084 0.113 0.00 0.00 +0.046 A ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 11 18 BRANCH 9 31 ATOM 31 N LIG 1 -9.581 2.421 -0.394 0.00 0.00 -0.342 N ATOM 32 H LIG 1 -9.765 1.722 0.315 0.00 0.00 +0.144 HD ATOM 33 H LIG 1 -10.301 3.125 -0.516 0.00 0.00 +0.144 HD ENDBRANCH 9 31 ENDBRANCH 1 13 BRANCH 4 34 ATOM 34 C LIG 1 0.934 2.853 -0.953 0.00 0.00 +0.096 C BRANCH 34 35 ATOM 35 C LIG 1 1.663 3.182 -2.256 0.00 0.00 +0.009 C BRANCH 35 36 ATOM 36 C LIG 1 3.190 3.070 -2.180 0.00 0.00 +0.001 C BRANCH 36 37 ATOM 37 C LIG 1 3.857 4.025 -1.185 0.00 0.00 +0.002 C BRANCH 37 38 ATOM 38 C LIG 1 4.152 3.434 0.202 0.00 0.00 +0.019 C BRANCH 38 39 ATOM 39 C LIG 1 5.146 2.266 0.218 0.00 0.00 +0.101 C BRANCH 39 40 ATOM 40 N LIG 1 6.423 2.668 -0.359 0.00 0.00 -0.344 N ATOM 41 H LIG 1 6.717 3.604 -0.088 0.00 0.00 +0.146 HD BRANCH 40 42 ATOM 42 C LIG 1 7.494 1.773 -0.420 0.00 0.00 +0.028 A ATOM 43 C LIG 1 7.354 0.389 -0.250 0.00 0.00 +0.036 A ATOM 44 C LIG 1 8.474 -0.407 -0.416 0.00 0.00 +0.051 A ATOM 45 C LIG 1 8.629 -1.853 -0.283 0.00 0.00 +0.255 C ATOM 46 N LIG 1 9.932 -2.141 -0.578 0.00 0.00 -0.222 N ATOM 47 C LIG 1 10.644 -1.003 -0.856 0.00 0.00 +0.254 C ATOM 48 O LIG 1 11.819 -0.885 -1.144 0.00 0.00 -0.270 OA ATOM 49 O LIG 1 7.737 -2.604 0.059 0.00 0.00 -0.270 OA ATOM 50 C LIG 1 9.704 0.112 -0.763 0.00 0.00 +0.050 A ATOM 51 C LIG 1 9.884 1.460 -0.972 0.00 0.00 +0.015 A ATOM 52 C LIG 1 8.762 2.283 -0.808 0.00 0.00 +0.024 A BRANCH 46 53 ATOM 53 C LIG 1 10.543 -3.461 -0.492 0.00 0.00 +0.171 C ATOM 54 C LIG 1 10.518 -3.925 0.966 0.00 0.00 +0.240 C ATOM 55 O LIG 1 10.808 -3.192 1.911 0.00 0.00 -0.273 OA ATOM 56 N LIG 1 10.136 -5.222 1.185 0.00 0.00 -0.255 N ATOM 57 H LIG 1 10.151 -5.502 2.158 0.00 0.00 +0.158 HD ATOM 58 C LIG 1 9.170 -5.873 0.463 0.00 0.00 +0.219 C ATOM 59 O LIG 1 8.538 -6.802 0.959 0.00 0.00 -0.275 OA ATOM 60 C LIG 1 8.860 -5.337 -0.914 0.00 0.00 +0.098 C ATOM 61 C LIG 1 9.992 -4.495 -1.476 0.00 0.00 +0.041 C ENDBRANCH 46 53 ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 4 34 TORSDOF 14