REMARK Name = BDB055918 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.541 -2.725 -1.049 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -1.175 -1.572 -0.632 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -0.683 -0.871 -0.087 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -1.085 -3.561 -1.768 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 0.875 -2.929 -0.482 0.00 0.00 +0.163 C BRANCH 5 7 ATOM 6 C LIG 1 3.020 -1.848 -1.116 0.00 0.00 +0.234 C ATOM 7 N LIG 1 1.690 -1.751 -0.790 0.00 0.00 -0.302 N ATOM 8 H LIG 1 1.240 -0.834 -0.867 0.00 0.00 +0.150 HD ATOM 9 O LIG 1 3.611 -2.917 -1.268 0.00 0.00 -0.274 OA BRANCH 6 10 ATOM 10 C LIG 1 3.745 -0.501 -1.293 0.00 0.00 +0.169 C BRANCH 10 12 ATOM 11 C LIG 1 6.024 0.261 -0.761 0.00 0.00 +0.234 C ATOM 12 N LIG 1 5.171 -0.772 -1.073 0.00 0.00 -0.302 N ATOM 13 H LIG 1 5.368 -1.707 -0.723 0.00 0.00 +0.150 HD ATOM 14 O LIG 1 5.681 1.431 -0.936 0.00 0.00 -0.274 OA BRANCH 11 15 ATOM 15 C LIG 1 7.463 -0.124 -0.322 0.00 0.00 +0.160 C BRANCH 15 16 ATOM 16 N LIG 1 8.129 1.060 0.236 0.00 0.00 -0.303 N ATOM 17 H LIG 1 8.478 1.733 -0.438 0.00 0.00 +0.149 HD ATOM 18 C LIG 1 7.761 1.581 1.463 0.00 0.00 +0.231 C ATOM 19 O LIG 1 6.944 1.034 2.199 0.00 0.00 -0.274 OA BRANCH 18 20 ATOM 20 C LIG 1 8.501 2.870 1.886 0.00 0.00 +0.142 C BRANCH 20 21 ATOM 21 N LIG 1 9.966 2.651 1.825 0.00 0.00 -0.320 NA ATOM 22 H LIG 1 10.210 2.331 0.888 0.00 0.00 +0.119 HD ATOM 23 H LIG 1 10.190 1.870 2.442 0.00 0.00 +0.119 HD ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 C LIG 1 8.011 4.129 1.143 0.00 0.00 +0.063 C BRANCH 24 25 ATOM 25 C LIG 1 8.390 4.274 -0.315 0.00 0.00 -0.045 A ATOM 26 C LIG 1 7.433 4.085 -1.322 0.00 0.00 +0.004 A ATOM 27 C LIG 1 7.782 4.205 -2.668 0.00 0.00 +0.000 A ATOM 28 C LIG 1 9.086 4.534 -3.023 0.00 0.00 +0.000 A ATOM 29 C LIG 1 10.044 4.746 -2.035 0.00 0.00 +0.000 A ATOM 30 C LIG 1 9.698 4.619 -0.689 0.00 0.00 +0.004 A ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 18 20 ENDBRANCH 15 16 BRANCH 15 31 ATOM 31 C LIG 1 7.570 -1.342 0.620 0.00 0.00 +0.042 C BRANCH 31 32 ATOM 32 C LIG 1 7.955 -2.611 -0.148 0.00 0.00 +0.071 C BRANCH 32 34 ATOM 33 C LIG 1 9.325 -3.719 2.008 0.00 0.00 +0.084 C ATOM 34 S LIG 1 7.946 -4.108 0.898 0.00 0.00 -0.164 S ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 15 31 ENDBRANCH 11 15 ENDBRANCH 10 12 BRANCH 10 35 ATOM 35 C LIG 1 3.478 0.061 -2.690 0.00 0.00 +0.152 C BRANCH 35 36 ATOM 36 C LIG 1 2.171 0.810 -2.712 0.00 0.00 +0.307 C ATOM 37 O LIG 1 1.297 0.699 -1.863 0.00 0.00 -0.251 OA BRANCH 36 38 ATOM 38 O LIG 1 2.026 1.594 -3.802 0.00 0.00 -0.481 OA ATOM 39 H LIG 1 2.795 1.591 -4.405 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 10 35 ENDBRANCH 6 10 ENDBRANCH 5 7 BRANCH 5 40 ATOM 40 C LIG 1 0.782 -3.199 1.036 0.00 0.00 +0.067 C BRANCH 40 41 ATOM 41 C LIG 1 2.119 -3.340 1.730 0.00 0.00 -0.045 A ATOM 42 C LIG 1 2.931 -4.455 1.486 0.00 0.00 +0.007 A ATOM 43 C LIG 1 4.192 -4.556 2.074 0.00 0.00 +0.045 A ATOM 44 C LIG 1 4.632 -3.545 2.921 0.00 0.00 +0.117 A ATOM 45 C LIG 1 3.829 -2.447 3.205 0.00 0.00 +0.045 A ATOM 46 C LIG 1 2.575 -2.340 2.605 0.00 0.00 +0.007 A BRANCH 44 47 ATOM 47 O LIG 1 5.871 -3.597 3.491 0.00 0.00 -0.507 OA ATOM 48 H LIG 1 6.408 -4.202 2.949 0.00 0.00 +0.292 HD ENDBRANCH 44 47 ENDBRANCH 40 41 ENDBRANCH 5 40 ENDBRANCH 1 5 BRANCH 2 49 ATOM 49 C LIG 1 -2.562 -1.268 -0.976 0.00 0.00 +0.163 C BRANCH 49 50 ATOM 50 C LIG 1 -2.661 0.248 -1.204 0.00 0.00 +0.234 C ATOM 51 N LIG 1 -3.689 0.639 -2.044 0.00 0.00 -0.302 N ATOM 52 H LIG 1 -4.417 -0.048 -2.199 0.00 0.00 +0.150 HD ATOM 53 O LIG 1 -1.934 1.050 -0.619 0.00 0.00 -0.274 OA BRANCH 51 54 ATOM 54 C LIG 1 -4.096 2.041 -2.067 0.00 0.00 +0.159 C BRANCH 54 55 ATOM 55 C LIG 1 -5.033 2.287 -0.863 0.00 0.00 +0.234 C ATOM 56 N LIG 1 -5.399 3.595 -0.650 0.00 0.00 -0.305 N ATOM 57 H LIG 1 -4.965 4.331 -1.194 0.00 0.00 +0.149 HD ATOM 58 O LIG 1 -5.494 1.367 -0.182 0.00 0.00 -0.274 OA BRANCH 56 59 ATOM 59 C LIG 1 -6.259 3.982 0.462 0.00 0.00 +0.200 C BRANCH 59 60 ATOM 60 C LIG 1 -7.734 3.669 0.169 0.00 0.00 +0.231 C ATOM 61 N LIG 1 -8.007 2.326 0.053 0.00 0.00 -0.303 N ATOM 62 H LIG 1 -7.221 1.681 0.151 0.00 0.00 +0.149 HD ATOM 63 O LIG 1 -8.587 4.543 0.035 0.00 0.00 -0.274 OA BRANCH 61 64 ATOM 64 C LIG 1 -9.310 1.766 -0.268 0.00 0.00 +0.159 C BRANCH 64 65 ATOM 65 C LIG 1 -9.673 2.211 -1.702 0.00 0.00 +0.231 C ATOM 66 O LIG 1 -9.251 1.641 -2.713 0.00 0.00 -0.274 OA ATOM 67 N LIG 1 -10.353 3.390 -1.823 0.00 0.00 -0.328 N ATOM 68 H LIG 1 -10.406 3.770 -2.760 0.00 0.00 +0.145 HD ATOM 69 H LIG 1 -10.153 4.084 -1.101 0.00 0.00 +0.145 HD ENDBRANCH 64 65 BRANCH 64 70 ATOM 70 C LIG 1 -10.412 2.033 0.772 0.00 0.00 +0.034 C BRANCH 70 71 ATOM 71 C LIG 1 -10.264 1.332 2.142 0.00 0.00 -0.015 C ATOM 72 C LIG 1 -9.103 1.872 2.977 0.00 0.00 +0.007 C ATOM 73 C LIG 1 -10.167 -0.190 2.027 0.00 0.00 +0.007 C ENDBRANCH 70 71 ENDBRANCH 64 70 ENDBRANCH 61 64 ENDBRANCH 59 60 ENDBRANCH 56 59 ENDBRANCH 54 55 BRANCH 54 74 ATOM 74 C LIG 1 -4.753 2.417 -3.401 0.00 0.00 +0.043 C BRANCH 74 75 ATOM 75 C LIG 1 -6.085 1.707 -3.674 0.00 0.00 +0.123 C BRANCH 75 76 ATOM 76 C LIG 1 -6.717 2.229 -4.941 0.00 0.00 +0.305 C ATOM 77 O LIG 1 -6.080 2.599 -5.917 0.00 0.00 -0.251 OA BRANCH 76 78 ATOM 78 O LIG 1 -8.064 2.248 -4.919 0.00 0.00 -0.481 OA ATOM 79 H LIG 1 -8.477 1.894 -4.089 0.00 0.00 +0.295 HD ENDBRANCH 76 78 ENDBRANCH 75 76 ENDBRANCH 74 75 ENDBRANCH 54 74 ENDBRANCH 51 54 ENDBRANCH 49 50 BRANCH 49 80 ATOM 80 C LIG 1 -3.550 -1.624 0.154 0.00 0.00 +0.069 C BRANCH 80 81 ATOM 81 C LIG 1 -3.546 -3.070 0.535 0.00 0.00 -0.020 A ATOM 82 C LIG 1 -3.009 -3.640 1.735 0.00 0.00 +0.003 A ATOM 83 C LIG 1 -3.170 -5.023 1.646 0.00 0.00 +0.047 A ATOM 84 C LIG 1 -2.732 -5.904 2.642 0.00 0.00 +0.026 A ATOM 85 C LIG 1 -2.106 -5.355 3.764 0.00 0.00 +0.002 A ATOM 86 C LIG 1 -1.934 -3.978 3.887 0.00 0.00 +0.001 A ATOM 87 N LIG 1 -3.796 -5.282 0.449 0.00 0.00 -0.360 N ATOM 88 H LIG 1 -4.022 -6.206 0.106 0.00 0.00 +0.165 HD ATOM 89 C LIG 1 -2.381 -3.111 2.884 0.00 0.00 +0.010 A ATOM 90 C LIG 1 -4.048 -4.113 -0.216 0.00 0.00 +0.087 A ENDBRANCH 80 81 ENDBRANCH 49 80 ENDBRANCH 2 49 TORSDOF 35