REMARK Name = LIG000113 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.104 -1.571 0.678 0.00 0.00 +0.210 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.470 -0.472 1.513 0.00 0.00 +0.034 A ATOM 3 C LIG 1 -1.180 0.009 1.243 0.00 0.00 +0.128 A ATOM 4 C LIG 1 -0.610 1.018 2.027 0.00 0.00 +0.046 A ATOM 5 C LIG 1 -1.336 1.580 3.078 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -2.626 1.134 3.345 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -3.186 0.118 2.569 0.00 0.00 +0.011 A BRANCH 3 8 ATOM 8 O LIG 1 -0.452 -0.582 0.244 0.00 0.00 -0.482 OA BRANCH 8 9 ATOM 9 C LIG 1 -0.112 0.331 -0.808 0.00 0.00 +0.324 C BRANCH 9 10 ATOM 10 C LIG 1 1.368 0.727 -0.760 0.00 0.00 +0.251 C ATOM 11 N LIG 1 2.158 -0.152 -0.044 0.00 0.00 -0.313 N ATOM 12 H LIG 1 1.639 -0.782 0.562 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 1.806 1.726 -1.321 0.00 0.00 -0.272 OA BRANCH 11 14 ATOM 14 C LIG 1 3.514 0.193 0.327 0.00 0.00 +0.104 C BRANCH 14 15 ATOM 15 C LIG 1 4.292 -1.025 0.820 0.00 0.00 +0.019 C BRANCH 15 16 ATOM 16 C LIG 1 4.625 -2.045 -0.273 0.00 0.00 +0.002 C BRANCH 16 17 ATOM 17 C LIG 1 5.600 -1.557 -1.352 0.00 0.00 +0.003 C BRANCH 17 18 ATOM 18 C LIG 1 6.966 -1.158 -0.793 0.00 0.00 +0.041 C BRANCH 18 19 ATOM 19 C LIG 1 7.972 -0.861 -1.903 0.00 0.00 +0.229 C BRANCH 19 20 ATOM 20 O LIG 1 9.217 -0.437 -1.345 0.00 0.00 -0.491 OA BRANCH 20 21 ATOM 21 C LIG 1 10.171 -1.361 -1.052 0.00 0.00 +0.133 A ATOM 22 C LIG 1 11.412 -0.891 -0.653 0.00 0.00 +0.091 A ATOM 23 C LIG 1 11.938 0.474 -0.508 0.00 0.00 +0.258 C ATOM 24 N LIG 1 13.219 0.357 -0.035 0.00 0.00 -0.222 N ATOM 25 C LIG 1 13.601 -0.951 0.056 0.00 0.00 +0.255 C ATOM 26 O LIG 1 14.678 -1.413 0.383 0.00 0.00 -0.270 OA ATOM 27 O LIG 1 11.345 1.496 -0.793 0.00 0.00 -0.269 OA ATOM 28 C LIG 1 12.442 -1.754 -0.316 0.00 0.00 +0.053 A ATOM 29 C LIG 1 12.307 -3.127 -0.358 0.00 0.00 +0.014 A ATOM 30 C LIG 1 11.067 -3.628 -0.751 0.00 0.00 +0.004 A ATOM 31 C LIG 1 10.009 -2.754 -1.090 0.00 0.00 +0.046 A BRANCH 24 32 ATOM 32 C LIG 1 14.157 1.458 0.118 0.00 0.00 +0.171 C ATOM 33 C LIG 1 14.644 1.903 -1.264 0.00 0.00 +0.240 C ATOM 34 O LIG 1 14.683 1.160 -2.245 0.00 0.00 -0.273 OA ATOM 35 N LIG 1 15.138 3.185 -1.341 0.00 0.00 -0.255 N ATOM 36 H LIG 1 15.485 3.470 -2.247 0.00 0.00 +0.158 HD ATOM 37 C LIG 1 15.207 4.127 -0.345 0.00 0.00 +0.219 C ATOM 38 O LIG 1 15.716 5.226 -0.547 0.00 0.00 -0.275 OA ATOM 39 C LIG 1 14.699 3.709 1.017 0.00 0.00 +0.098 C ATOM 40 C LIG 1 13.613 2.650 0.899 0.00 0.00 +0.041 C ENDBRANCH 24 32 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 3 8 ENDBRANCH 1 2 BRANCH 1 41 ATOM 41 C LIG 1 -3.427 -2.832 1.506 0.00 0.00 +0.054 C BRANCH 41 42 ATOM 42 C LIG 1 -2.193 -3.641 1.925 0.00 0.00 +0.039 C BRANCH 42 43 ATOM 43 C LIG 1 -1.593 -4.427 0.783 0.00 0.00 -0.044 A ATOM 44 C LIG 1 -2.227 -5.587 0.310 0.00 0.00 +0.053 A ATOM 45 C LIG 1 -1.703 -6.302 -0.773 0.00 0.00 +0.162 A ATOM 46 C LIG 1 -0.541 -5.837 -1.418 0.00 0.00 +0.161 A ATOM 47 C LIG 1 0.101 -4.692 -0.937 0.00 0.00 +0.049 A ATOM 48 C LIG 1 -0.417 -3.998 0.159 0.00 0.00 +0.007 A BRANCH 46 49 ATOM 49 O LIG 1 -0.105 -6.576 -2.490 0.00 0.00 -0.491 OA ATOM 50 C LIG 1 0.914 -6.009 -3.299 0.00 0.00 +0.277 C ENDBRANCH 46 49 BRANCH 45 51 ATOM 51 O LIG 1 -2.280 -7.434 -1.295 0.00 0.00 -0.491 OA ATOM 52 C LIG 1 -3.158 -8.157 -0.442 0.00 0.00 +0.277 C ENDBRANCH 45 51 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 1 41 BRANCH 1 53 ATOM 53 O LIG 1 -4.361 -1.089 0.149 0.00 0.00 -0.455 OA BRANCH 53 54 ATOM 54 C LIG 1 -4.285 -0.435 -1.047 0.00 0.00 +0.328 C ATOM 55 O LIG 1 -3.258 -0.295 -1.706 0.00 0.00 -0.249 OA BRANCH 54 58 ATOM 56 C LIG 1 -6.556 1.054 0.422 0.00 0.00 +0.224 C ATOM 57 N LIG 1 -6.785 0.137 -0.611 0.00 0.00 -0.288 N ATOM 58 C LIG 1 -5.684 -0.059 -1.573 0.00 0.00 +0.185 C ATOM 59 C LIG 1 -5.659 1.115 -2.562 0.00 0.00 +0.034 C ATOM 60 C LIG 1 -7.076 1.604 -2.909 0.00 0.00 +0.004 C ATOM 61 C LIG 1 -8.142 0.534 -2.661 0.00 0.00 +0.019 C ATOM 62 C LIG 1 -8.108 -0.019 -1.225 0.00 0.00 +0.108 C ATOM 63 O LIG 1 -5.461 1.611 0.539 0.00 0.00 -0.275 OA BRANCH 56 64 ATOM 64 C LIG 1 -7.701 1.345 1.414 0.00 0.00 +0.105 C BRANCH 64 65 ATOM 65 C LIG 1 -8.564 2.541 1.016 0.00 0.00 -0.028 A ATOM 66 C LIG 1 -8.021 3.654 0.347 0.00 0.00 +0.054 A ATOM 67 C LIG 1 -8.824 4.731 -0.036 0.00 0.00 +0.165 A ATOM 68 C LIG 1 -10.189 4.705 0.295 0.00 0.00 +0.204 A ATOM 69 C LIG 1 -10.755 3.617 0.981 0.00 0.00 +0.165 A ATOM 70 C LIG 1 -9.933 2.544 1.340 0.00 0.00 +0.054 A BRANCH 69 71 ATOM 71 O LIG 1 -12.097 3.700 1.245 0.00 0.00 -0.491 OA ATOM 72 C LIG 1 -12.677 2.672 2.036 0.00 0.00 +0.277 C ENDBRANCH 69 71 BRANCH 68 73 ATOM 73 O LIG 1 -11.004 5.739 -0.116 0.00 0.00 -0.488 OA ATOM 74 C LIG 1 -11.033 6.759 0.880 0.00 0.00 +0.277 C ENDBRANCH 68 73 BRANCH 67 75 ATOM 75 O LIG 1 -8.380 5.835 -0.719 0.00 0.00 -0.491 OA ATOM 76 C LIG 1 -7.004 5.874 -1.077 0.00 0.00 +0.277 C ENDBRANCH 67 75 ENDBRANCH 64 65 BRANCH 64 78 ATOM 77 C LIG 1 -6.471 2.735 3.253 0.00 0.00 +0.005 C ATOM 78 C LIG 1 -7.193 1.448 2.871 0.00 0.00 +0.014 C ENDBRANCH 64 78 ENDBRANCH 56 64 ENDBRANCH 54 58 ENDBRANCH 53 54 ENDBRANCH 1 53 TORSDOF 27