REMARK Name = BDB061407 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.701 0.076 -0.647 0.00 0.00 -0.302 N ATOM 2 H LIG 1 3.913 -0.407 0.222 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 2.641 -0.441 -1.365 0.00 0.00 +0.239 C ATOM 4 O LIG 1 2.482 -0.252 -2.567 0.00 0.00 -0.273 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 1.683 -1.299 -0.530 0.00 0.00 +0.255 C BRANCH 5 6 ATOM 6 O LIG 1 1.536 -0.906 0.828 0.00 0.00 -0.371 OA BRANCH 6 7 ATOM 7 C LIG 1 0.849 0.332 1.019 0.00 0.00 +0.162 C BRANCH 7 8 ATOM 8 C LIG 1 -0.654 0.232 0.753 0.00 0.00 +0.056 C BRANCH 8 9 ATOM 9 C LIG 1 -1.062 1.006 -0.502 0.00 0.00 +0.162 C BRANCH 9 10 ATOM 10 O LIG 1 -2.452 0.877 -0.804 0.00 0.00 -0.376 OA BRANCH 10 11 ATOM 11 C LIG 1 -3.311 1.525 0.141 0.00 0.00 +0.201 C BRANCH 11 12 ATOM 12 C LIG 1 -4.677 1.778 -0.501 0.00 0.00 +0.260 C BRANCH 12 13 ATOM 13 O LIG 1 -5.401 0.559 -0.747 0.00 0.00 -0.462 OA BRANCH 13 14 ATOM 14 C LIG 1 -6.004 0.001 0.339 0.00 0.00 +0.310 C ATOM 15 O LIG 1 -5.949 0.457 1.475 0.00 0.00 -0.251 OA BRANCH 14 16 ATOM 16 C LIG 1 -6.776 -1.227 -0.066 0.00 0.00 +0.155 C BRANCH 16 17 ATOM 17 C LIG 1 -8.276 -0.920 -0.073 0.00 0.00 +0.184 C ATOM 18 C LIG 1 -9.043 -1.951 -0.842 0.00 0.00 +0.164 A ATOM 19 N LIG 1 -10.412 -1.852 -1.038 0.00 0.00 -0.275 N ATOM 20 C LIG 1 -10.704 -2.909 -1.893 0.00 0.00 +0.135 A ATOM 21 N LIG 1 -9.597 -3.568 -2.175 0.00 0.00 -0.134 NA ATOM 22 C LIG 1 -12.050 -3.324 -2.352 0.00 0.00 +0.088 C ATOM 23 C LIG 1 -11.210 -0.843 -0.485 0.00 0.00 +0.097 A ATOM 24 S LIG 1 -12.601 -0.331 -1.291 0.00 0.00 -0.075 S ATOM 25 C LIG 1 -12.849 0.950 -0.192 0.00 0.00 -0.008 A ATOM 26 C LIG 1 -11.879 0.982 0.800 0.00 0.00 -0.029 A ATOM 27 C LIG 1 -11.821 2.043 1.860 0.00 0.00 +0.045 C ATOM 28 C LIG 1 -14.005 1.877 -0.392 0.00 0.00 +0.052 C ATOM 29 C LIG 1 -10.952 -0.138 0.680 0.00 0.00 +0.035 A ATOM 30 C LIG 1 -9.915 -0.524 1.650 0.00 0.00 +0.076 C ATOM 31 N LIG 1 -8.562 -2.975 -1.515 0.00 0.00 -0.132 NA ATOM 32 N LIG 1 -8.730 -0.894 1.315 0.00 0.00 -0.271 NA BRANCH 30 33 ATOM 33 C LIG 1 -10.257 -0.537 3.104 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -11.533 -0.909 3.552 0.00 0.00 +0.011 A ATOM 35 C LIG 1 -11.814 -0.923 4.921 0.00 0.00 +0.020 A ATOM 36 C LIG 1 -10.823 -0.579 5.841 0.00 0.00 +0.041 A ATOM 37 CL LIG 1 -11.178 -0.593 7.525 0.00 0.00 -0.084 Cl ATOM 38 C LIG 1 -9.547 -0.229 5.404 0.00 0.00 +0.020 A ATOM 39 C LIG 1 -9.260 -0.212 4.037 0.00 0.00 +0.011 A ENDBRANCH 30 33 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 3 5 BRANCH 1 40 ATOM 40 C LIG 1 4.804 0.754 -1.328 0.00 0.00 +0.164 C BRANCH 40 43 ATOM 41 C LIG 1 7.193 -1.351 -3.531 0.00 0.00 +0.164 C ATOM 42 N LIG 1 6.199 -0.385 -3.081 0.00 0.00 -0.286 N ATOM 43 C LIG 1 5.787 -0.359 -1.770 0.00 0.00 +0.237 C ATOM 44 O LIG 1 6.182 -1.213 -0.969 0.00 0.00 -0.274 OA ATOM 45 C LIG 1 5.688 0.406 -4.192 0.00 0.00 +0.140 C ATOM 46 C LIG 1 6.462 -0.077 -5.425 0.00 0.00 +0.134 C ATOM 47 C LIG 1 6.943 -1.474 -5.030 0.00 0.00 +0.065 C BRANCH 41 50 ATOM 48 N LIG 1 9.521 -1.752 -2.858 0.00 0.00 -0.310 N ATOM 49 H LIG 1 9.160 -2.607 -2.454 0.00 0.00 +0.149 HD ATOM 50 C LIG 1 8.608 -0.801 -3.265 0.00 0.00 +0.234 C ATOM 51 O LIG 1 8.908 0.375 -3.458 0.00 0.00 -0.274 OA BRANCH 48 52 ATOM 52 C LIG 1 10.866 -1.378 -2.476 0.00 0.00 +0.139 C BRANCH 52 56 ATOM 53 C LIG 1 11.112 -0.745 1.803 0.00 0.00 -0.010 A ATOM 54 C LIG 1 10.548 0.227 0.968 0.00 0.00 +0.009 A ATOM 55 C LIG 1 10.474 0.023 -0.413 0.00 0.00 +0.006 A ATOM 56 C LIG 1 10.968 -1.155 -0.989 0.00 0.00 -0.030 A ATOM 57 C LIG 1 11.530 -2.130 -0.154 0.00 0.00 +0.006 A ATOM 58 C LIG 1 11.605 -1.924 1.228 0.00 0.00 +0.009 A BRANCH 53 61 ATOM 59 C LIG 1 8.691 -0.124 3.861 0.00 0.00 +0.067 C ATOM 60 C LIG 1 10.145 -0.251 4.154 0.00 0.00 +0.053 A ATOM 61 C LIG 1 11.164 -0.529 3.249 0.00 0.00 +0.042 A ATOM 62 S LIG 1 12.669 -0.581 4.080 0.00 0.00 -0.075 S ATOM 63 C LIG 1 11.863 -0.215 5.542 0.00 0.00 +0.156 A ATOM 64 N LIG 1 10.558 -0.077 5.469 0.00 0.00 -0.252 NA ENDBRANCH 53 61 ENDBRANCH 52 56 ENDBRANCH 48 52 ENDBRANCH 41 50 BRANCH 46 65 ATOM 65 O LIG 1 5.656 -0.138 -6.593 0.00 0.00 -0.390 OA ATOM 66 H LIG 1 4.870 -0.679 -6.397 0.00 0.00 +0.210 HD ENDBRANCH 46 65 ENDBRANCH 40 43 BRANCH 40 67 ATOM 67 C LIG 1 5.478 1.844 -0.435 0.00 0.00 -0.011 C ATOM 68 C LIG 1 4.423 2.899 -0.039 0.00 0.00 +0.013 C ATOM 69 C LIG 1 6.590 2.564 -1.225 0.00 0.00 +0.013 C ATOM 70 C LIG 1 6.098 1.278 0.858 0.00 0.00 +0.013 C ENDBRANCH 40 67 ENDBRANCH 1 40 TORSDOF 21