REMARK Name = BDB023748 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 2.494 1.021 0.263 0.00 0.00 -0.472 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 3.532 0.237 -0.083 0.00 0.00 +0.255 A ATOM 3 N LIG 1 4.441 0.654 -0.967 0.00 0.00 -0.040 NA ATOM 4 O LIG 1 5.384 -0.364 -1.011 0.00 0.00 -0.355 OA ATOM 5 C LIG 1 5.048 -1.336 -0.106 0.00 0.00 +0.153 A ATOM 6 C LIG 1 3.877 -0.980 0.522 0.00 0.00 +0.115 A BRANCH 5 7 ATOM 7 C LIG 1 5.996 -2.482 -0.002 0.00 0.00 +0.146 C BRANCH 7 8 ATOM 8 C LIG 1 6.189 -2.860 1.477 0.00 0.00 +0.227 C ATOM 9 N LIG 1 6.932 -2.021 2.291 0.00 0.00 -0.289 N ATOM 10 C LIG 1 7.439 -0.673 2.005 0.00 0.00 +0.139 C ATOM 11 C LIG 1 8.008 -0.171 3.341 0.00 0.00 +0.062 C ATOM 12 C LIG 1 7.222 -0.957 4.375 0.00 0.00 +0.134 C ATOM 13 C LIG 1 7.052 -2.320 3.712 0.00 0.00 +0.139 C ATOM 14 O LIG 1 5.698 -3.898 1.937 0.00 0.00 -0.275 OA BRANCH 10 15 ATOM 15 C LIG 1 8.568 -0.638 0.981 0.00 0.00 +0.109 C ATOM 16 N LIG 1 8.838 0.492 0.246 0.00 0.00 -0.316 N ATOM 17 H LIG 1 8.079 1.092 -0.059 0.00 0.00 +0.148 HD ATOM 18 C LIG 1 9.910 0.173 -0.704 0.00 0.00 +0.134 C ATOM 19 C LIG 1 9.322 0.133 -2.120 0.00 0.00 +0.047 C ATOM 20 C LIG 1 10.228 -1.285 -0.255 0.00 0.00 +0.265 C ATOM 21 O LIG 1 11.074 -2.011 -0.752 0.00 0.00 -0.271 OA ATOM 22 N LIG 1 9.358 -1.655 0.763 0.00 0.00 -0.166 NA BRANCH 18 23 ATOM 23 C LIG 1 11.100 1.108 -0.484 0.00 0.00 -0.016 A ATOM 24 C LIG 1 11.845 1.641 -1.551 0.00 0.00 +0.007 A ATOM 25 C LIG 1 12.939 2.486 -1.319 0.00 0.00 +0.009 A ATOM 26 C LIG 1 13.324 2.814 -0.016 0.00 0.00 -0.010 A ATOM 27 C LIG 1 12.605 2.278 1.054 0.00 0.00 +0.009 A ATOM 28 C LIG 1 11.513 1.435 0.823 0.00 0.00 +0.007 A BRANCH 26 29 ATOM 29 C LIG 1 14.457 3.698 0.233 0.00 0.00 +0.042 A ATOM 30 C LIG 1 15.735 3.417 0.696 0.00 0.00 +0.053 A ATOM 31 C LIG 1 16.293 2.080 1.023 0.00 0.00 +0.067 C ATOM 32 N LIG 1 16.559 4.525 0.838 0.00 0.00 -0.252 NA ATOM 33 C LIG 1 15.911 5.611 0.486 0.00 0.00 +0.156 A ATOM 34 S LIG 1 14.294 5.389 -0.028 0.00 0.00 -0.075 S ENDBRANCH 26 29 ENDBRANCH 18 23 ENDBRANCH 10 15 BRANCH 12 35 ATOM 35 O LIG 1 5.966 -0.310 4.568 0.00 0.00 -0.390 OA ATOM 36 H LIG 1 5.433 -0.875 5.155 0.00 0.00 +0.210 HD ENDBRANCH 12 35 ENDBRANCH 7 8 BRANCH 7 37 ATOM 37 C LIG 1 5.584 -3.694 -0.887 0.00 0.00 +0.002 C ATOM 38 C LIG 1 4.123 -4.146 -0.730 0.00 0.00 +0.008 C ATOM 39 C LIG 1 5.875 -3.422 -2.368 0.00 0.00 +0.008 C ENDBRANCH 7 37 ENDBRANCH 5 7 ENDBRANCH 1 2 BRANCH 1 40 ATOM 40 C LIG 1 1.790 1.595 -0.845 0.00 0.00 +0.259 C BRANCH 40 41 ATOM 41 C LIG 1 0.429 0.909 -0.981 0.00 0.00 +0.200 C BRANCH 41 42 ATOM 42 O LIG 1 0.588 -0.309 -1.710 0.00 0.00 -0.376 OA BRANCH 42 43 ATOM 43 C LIG 1 -0.480 -1.240 -1.542 0.00 0.00 +0.160 C BRANCH 43 44 ATOM 44 C LIG 1 -1.820 -0.712 -2.049 0.00 0.00 +0.037 C BRANCH 44 45 ATOM 45 C LIG 1 -2.869 -1.819 -2.079 0.00 0.00 +0.098 C BRANCH 45 47 ATOM 46 N LIG 1 -4.709 -0.770 -3.412 0.00 0.00 -0.301 N ATOM 47 C LIG 1 -4.271 -1.253 -2.186 0.00 0.00 +0.215 C ATOM 48 O LIG 1 -4.979 -1.216 -1.178 0.00 0.00 -0.276 OA ATOM 49 C LIG 1 -4.086 -1.093 -4.687 0.00 0.00 +0.132 C BRANCH 46 50 ATOM 50 C LIG 1 -6.072 -0.235 -3.469 0.00 0.00 +0.148 C BRANCH 50 51 ATOM 51 C LIG 1 -7.155 -1.318 -3.511 0.00 0.00 +0.248 C BRANCH 51 52 ATOM 52 O LIG 1 -8.457 -0.732 -3.618 0.00 0.00 -0.490 OA BRANCH 52 56 ATOM 53 C LIG 1 -10.839 0.011 -0.266 0.00 0.00 -0.017 A ATOM 54 C LIG 1 -9.481 -0.271 -0.075 0.00 0.00 +0.012 A ATOM 55 C LIG 1 -8.644 -0.522 -1.171 0.00 0.00 +0.046 A ATOM 56 C LIG 1 -9.159 -0.504 -2.468 0.00 0.00 +0.121 A ATOM 57 C LIG 1 -10.513 -0.210 -2.658 0.00 0.00 +0.046 A ATOM 58 C LIG 1 -11.352 0.037 -1.568 0.00 0.00 +0.012 A BRANCH 53 60 ATOM 59 C LIG 1 -11.900 1.490 1.413 0.00 0.00 -0.032 C ATOM 60 C LIG 1 -11.731 0.244 0.896 0.00 0.00 -0.007 C BRANCH 59 61 ATOM 61 C LIG 1 -11.181 2.662 0.862 0.00 0.00 -0.021 A ATOM 62 C LIG 1 -11.699 3.363 -0.236 0.00 0.00 +0.008 A ATOM 63 C LIG 1 -11.033 4.481 -0.736 0.00 0.00 +0.001 A ATOM 64 C LIG 1 -9.843 4.906 -0.142 0.00 0.00 +0.000 A ATOM 65 C LIG 1 -9.316 4.210 0.947 0.00 0.00 +0.001 A ATOM 66 C LIG 1 -9.982 3.092 1.449 0.00 0.00 +0.008 A ENDBRANCH 59 61 BRANCH 60 67 ATOM 67 C LIG 1 -12.454 -0.897 1.506 0.00 0.00 -0.017 A ATOM 68 C LIG 1 -11.829 -1.688 2.478 0.00 0.00 +0.012 A ATOM 69 C LIG 1 -12.513 -2.757 3.060 0.00 0.00 +0.046 A ATOM 70 C LIG 1 -13.818 -3.035 2.668 0.00 0.00 +0.117 A ATOM 71 C LIG 1 -14.452 -2.264 1.698 0.00 0.00 +0.046 A ATOM 72 C LIG 1 -13.766 -1.196 1.115 0.00 0.00 +0.012 A BRANCH 70 73 ATOM 73 O LIG 1 -14.451 -4.084 3.268 0.00 0.00 -0.507 OA ATOM 74 H LIG 1 -15.350 -4.148 2.905 0.00 0.00 +0.292 HD ENDBRANCH 70 73 ENDBRANCH 60 67 BRANCH 59 76 ATOM 75 C LIG 1 -14.125 2.402 2.225 0.00 0.00 +0.009 C ATOM 76 C LIG 1 -12.764 1.839 2.617 0.00 0.00 +0.033 C ENDBRANCH 59 76 ENDBRANCH 53 60 ENDBRANCH 52 56 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 46 50 ENDBRANCH 45 47 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 1 40 TORSDOF 24