REMARK Name = BDB021113 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.809 -1.726 -2.785 0.00 0.00 +0.019 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.278 -1.457 -1.374 0.00 0.00 +0.002 C BRANCH 2 3 ATOM 3 C LIG 1 -0.275 -0.302 -1.314 0.00 0.00 +0.000 C BRANCH 3 4 ATOM 4 C LIG 1 0.994 -0.477 -2.153 0.00 0.00 +0.000 C BRANCH 4 5 ATOM 5 C LIG 1 1.820 -1.729 -1.849 0.00 0.00 +0.002 C BRANCH 5 6 ATOM 6 C LIG 1 2.306 -1.863 -0.400 0.00 0.00 +0.019 C BRANCH 6 7 ATOM 7 C LIG 1 3.138 -0.684 0.107 0.00 0.00 +0.104 C BRANCH 7 8 ATOM 8 N LIG 1 4.342 -0.498 -0.678 0.00 0.00 -0.313 N ATOM 9 H LIG 1 4.981 -1.286 -0.737 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 4.867 0.761 -0.915 0.00 0.00 +0.251 C ATOM 11 O LIG 1 4.324 1.810 -0.568 0.00 0.00 -0.272 OA BRANCH 10 12 ATOM 12 C LIG 1 6.200 0.748 -1.657 0.00 0.00 +0.324 C BRANCH 12 13 ATOM 13 O LIG 1 7.288 0.747 -0.743 0.00 0.00 -0.482 OA BRANCH 13 14 ATOM 14 C LIG 1 7.999 1.903 -0.623 0.00 0.00 +0.134 A ATOM 15 C LIG 1 9.332 1.812 -0.260 0.00 0.00 +0.091 A ATOM 16 C LIG 1 10.174 0.651 0.051 0.00 0.00 +0.258 C ATOM 17 N LIG 1 11.432 1.134 0.305 0.00 0.00 -0.222 N ATOM 18 C LIG 1 11.474 2.498 0.229 0.00 0.00 +0.255 C ATOM 19 O LIG 1 12.412 3.246 0.421 0.00 0.00 -0.270 OA ATOM 20 O LIG 1 9.805 -0.508 0.069 0.00 0.00 -0.269 OA ATOM 21 C LIG 1 10.130 2.938 -0.135 0.00 0.00 +0.053 A ATOM 22 C LIG 1 9.646 4.217 -0.330 0.00 0.00 +0.014 A ATOM 23 C LIG 1 8.294 4.338 -0.652 0.00 0.00 +0.004 A ATOM 24 C LIG 1 7.478 3.193 -0.793 0.00 0.00 +0.046 A BRANCH 17 25 ATOM 25 C LIG 1 12.522 0.297 0.781 0.00 0.00 +0.171 C ATOM 26 C LIG 1 12.709 0.520 2.289 0.00 0.00 +0.240 C ATOM 27 O LIG 1 11.841 0.989 3.024 0.00 0.00 -0.273 OA ATOM 28 N LIG 1 13.918 0.117 2.810 0.00 0.00 -0.255 N ATOM 29 H LIG 1 14.052 0.309 3.795 0.00 0.00 +0.158 HD ATOM 30 C LIG 1 15.063 -0.160 2.107 0.00 0.00 +0.219 C ATOM 31 O LIG 1 16.154 -0.227 2.668 0.00 0.00 -0.275 OA ATOM 32 C LIG 1 14.897 -0.408 0.625 0.00 0.00 +0.098 C ATOM 33 C LIG 1 13.840 0.515 0.040 0.00 0.00 +0.041 C ENDBRANCH 17 25 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 34 ATOM 34 C LIG 1 -2.882 -2.815 -2.821 0.00 0.00 +0.104 C BRANCH 34 36 ATOM 35 C LIG 1 -4.503 -2.892 -0.945 0.00 0.00 +0.251 C ATOM 36 N LIG 1 -4.106 -2.392 -2.168 0.00 0.00 -0.311 N ATOM 37 H LIG 1 -4.721 -1.768 -2.666 0.00 0.00 +0.149 HD ATOM 38 O LIG 1 -3.855 -3.745 -0.346 0.00 0.00 -0.270 OA BRANCH 35 47 ATOM 39 C LIG 1 -9.144 -0.178 2.405 0.00 0.00 +0.184 C ATOM 40 C LIG 1 -9.750 -1.519 2.136 0.00 0.00 +0.164 A ATOM 41 N LIG 1 -9.138 -2.444 1.305 0.00 0.00 -0.275 N ATOM 42 C LIG 1 -9.920 -3.582 1.440 0.00 0.00 +0.135 A ATOM 43 N LIG 1 -10.924 -3.332 2.256 0.00 0.00 -0.134 NA ATOM 44 C LIG 1 -9.740 -4.867 0.722 0.00 0.00 +0.088 C ATOM 45 C LIG 1 -7.979 -2.176 0.568 0.00 0.00 +0.097 A ATOM 46 S LIG 1 -6.892 -3.417 0.228 0.00 0.00 -0.065 S ATOM 47 C LIG 1 -5.759 -2.336 -0.454 0.00 0.00 +0.079 A ATOM 48 C LIG 1 -6.208 -1.018 -0.414 0.00 0.00 -0.020 A ATOM 49 C LIG 1 -5.382 0.169 -0.818 0.00 0.00 +0.046 C ATOM 50 C LIG 1 -7.568 -0.934 0.112 0.00 0.00 +0.035 A ATOM 51 C LIG 1 -8.413 0.270 0.153 0.00 0.00 +0.076 C ATOM 52 N LIG 1 -10.824 -2.041 2.682 0.00 0.00 -0.132 NA ATOM 53 N LIG 1 -9.117 0.611 1.174 0.00 0.00 -0.271 NA BRANCH 51 54 ATOM 54 C LIG 1 -8.503 1.127 -1.069 0.00 0.00 +0.001 A ATOM 55 C LIG 1 -8.705 2.507 -0.916 0.00 0.00 +0.011 A ATOM 56 C LIG 1 -8.824 3.328 -2.040 0.00 0.00 +0.020 A ATOM 57 C LIG 1 -8.757 2.771 -3.316 0.00 0.00 +0.041 A ATOM 58 CL LIG 1 -8.896 3.785 -4.699 0.00 0.00 -0.084 Cl ATOM 59 C LIG 1 -8.574 1.395 -3.481 0.00 0.00 +0.020 A ATOM 60 C LIG 1 -8.456 0.571 -2.356 0.00 0.00 +0.011 A ENDBRANCH 51 54 BRANCH 39 61 ATOM 61 C LIG 1 -9.962 0.598 3.439 0.00 0.00 +0.155 C BRANCH 61 62 ATOM 62 C LIG 1 -9.186 1.782 3.944 0.00 0.00 +0.309 C ATOM 63 O LIG 1 -9.446 2.951 3.688 0.00 0.00 -0.251 OA BRANCH 62 65 ATOM 64 C LIG 1 -7.404 2.444 5.311 0.00 0.00 +0.280 C ATOM 65 O LIG 1 -8.168 1.370 4.754 0.00 0.00 -0.468 OA ENDBRANCH 62 65 ENDBRANCH 61 62 ENDBRANCH 39 61 ENDBRANCH 35 47 ENDBRANCH 34 36 ENDBRANCH 1 34 TORSDOF 18