REMARK Name = BDB042257 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 1.437 -1.194 1.298 0.00 0.00 -0.449 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.915 -2.357 0.783 0.00 0.00 +0.170 A ATOM 3 C LIG 1 -0.349 -2.324 0.176 0.00 0.00 +0.163 A ATOM 4 C LIG 1 -0.845 -3.497 -0.398 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -0.090 -4.676 -0.363 0.00 0.00 +0.004 A ATOM 6 C LIG 1 1.168 -4.693 0.235 0.00 0.00 +0.004 A ATOM 7 C LIG 1 1.681 -3.528 0.800 0.00 0.00 +0.050 A BRANCH 3 8 ATOM 8 O LIG 1 -0.993 -1.116 0.205 0.00 0.00 -0.486 OA BRANCH 8 9 ATOM 9 C LIG 1 -2.371 -1.046 -0.172 0.00 0.00 +0.262 C BRANCH 9 10 ATOM 10 C LIG 1 -3.303 -1.548 0.945 0.00 0.00 +0.170 C ATOM 11 O LIG 1 -3.278 -0.604 2.037 0.00 0.00 -0.371 OA ATOM 12 C LIG 1 -4.550 -0.012 2.323 0.00 0.00 +0.175 C ATOM 13 C LIG 1 -5.246 0.449 1.035 0.00 0.00 +0.112 C ATOM 14 N LIG 1 -5.586 -0.680 0.144 0.00 0.00 -0.296 NA ATOM 15 C LIG 1 -4.726 -1.847 0.417 0.00 0.00 +0.119 C BRANCH 14 16 ATOM 16 C LIG 1 -5.604 -0.294 -1.278 0.00 0.00 +0.104 C BRANCH 16 17 ATOM 17 C LIG 1 -6.764 0.679 -1.691 0.00 0.00 +0.085 C ATOM 18 N LIG 1 -8.132 0.100 -1.729 0.00 0.00 -0.287 NA ATOM 19 C LIG 1 -8.282 -0.912 -2.801 0.00 0.00 +0.103 C ATOM 20 C LIG 1 -7.515 -0.552 -4.107 0.00 0.00 +0.065 C ATOM 21 C LIG 1 -8.271 -1.040 -5.340 0.00 0.00 +0.025 C ATOM 22 N LIG 1 -7.279 0.900 -4.215 0.00 0.00 -0.311 NA ATOM 23 H LIG 1 -8.190 1.347 -4.087 0.00 0.00 +0.122 HD ATOM 24 C LIG 1 -6.435 1.333 -3.080 0.00 0.00 +0.101 C BRANCH 18 25 ATOM 25 C LIG 1 -8.601 -0.413 -0.429 0.00 0.00 +0.181 C BRANCH 25 26 ATOM 26 C LIG 1 -10.114 -0.684 -0.445 0.00 0.00 +0.234 C ATOM 27 N LIG 1 -10.954 0.422 -0.508 0.00 0.00 -0.268 N ATOM 28 C LIG 1 -12.328 0.407 -0.575 0.00 0.00 +0.057 A ATOM 29 C LIG 1 -12.836 1.645 -0.578 0.00 0.00 +0.048 A ATOM 30 N LIG 1 -14.181 1.870 -0.652 0.00 0.00 -0.324 N ATOM 31 H LIG 1 -14.556 2.810 -0.671 0.00 0.00 +0.169 HD ATOM 32 C LIG 1 -15.104 0.850 -0.745 0.00 0.00 +0.253 A ATOM 33 C LIG 1 -14.548 -0.548 -0.720 0.00 0.00 +0.023 A ATOM 34 O LIG 1 -16.302 1.080 -0.858 0.00 0.00 -0.268 OA ATOM 35 C LIG 1 -11.782 2.708 -0.476 0.00 0.00 +0.023 C ATOM 36 C LIG 1 -11.848 3.718 -1.622 0.00 0.00 +0.019 C ATOM 37 C LIG 1 -11.850 3.423 0.879 0.00 0.00 +0.019 C ATOM 38 C LIG 1 -13.211 -0.723 -0.653 0.00 0.00 +0.034 A ATOM 39 C LIG 1 -10.501 1.832 -0.570 0.00 0.00 +0.126 C ATOM 40 O LIG 1 -10.514 -1.852 -0.383 0.00 0.00 -0.274 OA BRANCH 33 41 ATOM 41 C LIG 1 -15.524 -1.683 -0.829 0.00 0.00 +0.075 C BRANCH 41 42 ATOM 42 C LIG 1 -16.140 -2.070 0.498 0.00 0.00 -0.043 A ATOM 43 C LIG 1 -15.442 -2.897 1.394 0.00 0.00 +0.007 A ATOM 44 C LIG 1 -16.007 -3.241 2.622 0.00 0.00 +0.038 A ATOM 45 C LIG 1 -17.266 -2.758 2.958 0.00 0.00 +0.123 A ATOM 46 F LIG 1 -17.806 -3.093 4.137 0.00 0.00 -0.205 F ATOM 47 C LIG 1 -17.969 -1.931 2.091 0.00 0.00 +0.038 A ATOM 48 C LIG 1 -17.405 -1.583 0.863 0.00 0.00 +0.007 A ENDBRANCH 41 42 ENDBRANCH 33 41 ENDBRANCH 25 26 ENDBRANCH 18 25 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 3 8 ENDBRANCH 1 2 BRANCH 1 50 ATOM 49 C LIG 1 2.500 -0.111 3.113 0.00 0.00 +0.163 A ATOM 50 C LIG 1 1.615 -1.099 2.663 0.00 0.00 +0.170 A ATOM 51 C LIG 1 0.946 -1.888 3.604 0.00 0.00 +0.050 A ATOM 52 C LIG 1 1.204 -1.726 4.969 0.00 0.00 +0.004 A ATOM 53 C LIG 1 2.130 -0.777 5.402 0.00 0.00 +0.004 A ATOM 54 C LIG 1 2.781 0.032 4.472 0.00 0.00 +0.049 A BRANCH 49 55 ATOM 55 O LIG 1 3.156 0.728 2.246 0.00 0.00 -0.486 OA BRANCH 55 56 ATOM 56 C LIG 1 2.271 1.748 1.773 0.00 0.00 +0.262 C BRANCH 56 59 ATOM 57 N LIG 1 5.132 2.264 -0.217 0.00 0.00 -0.296 NA ATOM 58 C LIG 1 3.713 2.650 -0.225 0.00 0.00 +0.119 C ATOM 59 C LIG 1 3.014 2.935 1.133 0.00 0.00 +0.170 C ATOM 60 O LIG 1 3.857 3.619 2.078 0.00 0.00 -0.371 OA ATOM 61 C LIG 1 5.167 3.053 2.164 0.00 0.00 +0.175 C ATOM 62 C LIG 1 5.858 3.029 0.799 0.00 0.00 +0.112 C BRANCH 57 63 ATOM 63 C LIG 1 5.330 0.805 -0.206 0.00 0.00 +0.104 C BRANCH 63 69 ATOM 64 C LIG 1 8.597 -1.606 -3.085 0.00 0.00 +0.025 C ATOM 65 C LIG 1 7.267 -0.889 -2.822 0.00 0.00 +0.065 C ATOM 66 N LIG 1 6.478 -1.631 -1.822 0.00 0.00 -0.311 NA ATOM 67 H LIG 1 6.583 -2.634 -1.954 0.00 0.00 +0.122 HD ATOM 68 C LIG 1 6.829 -1.256 -0.449 0.00 0.00 +0.101 C ATOM 69 C LIG 1 6.808 0.275 -0.189 0.00 0.00 +0.085 C ATOM 70 N LIG 1 7.709 1.011 -1.108 0.00 0.00 -0.287 NA ATOM 71 C LIG 1 7.439 0.633 -2.510 0.00 0.00 +0.103 C BRANCH 70 72 ATOM 72 C LIG 1 9.129 0.921 -0.728 0.00 0.00 +0.181 C BRANCH 72 73 ATOM 73 C LIG 1 9.945 2.141 -1.186 0.00 0.00 +0.234 C ATOM 74 N LIG 1 11.169 2.381 -0.569 0.00 0.00 -0.268 N ATOM 75 C LIG 1 11.969 1.646 0.275 0.00 0.00 +0.057 A ATOM 76 C LIG 1 13.040 2.354 0.658 0.00 0.00 +0.048 A ATOM 77 N LIG 1 13.990 1.842 1.497 0.00 0.00 -0.324 N ATOM 78 H LIG 1 14.781 2.401 1.791 0.00 0.00 +0.169 HD ATOM 79 C LIG 1 13.929 0.564 2.002 0.00 0.00 +0.253 A ATOM 80 C LIG 1 12.774 -0.271 1.528 0.00 0.00 +0.023 A ATOM 81 O LIG 1 14.774 0.140 2.783 0.00 0.00 -0.268 OA ATOM 82 C LIG 1 13.078 3.737 0.074 0.00 0.00 +0.023 C ATOM 83 C LIG 1 12.921 4.806 1.159 0.00 0.00 +0.019 C ATOM 84 C LIG 1 14.347 3.986 -0.747 0.00 0.00 +0.019 C ATOM 85 C LIG 1 11.845 0.284 0.721 0.00 0.00 +0.034 A ATOM 86 C LIG 1 11.829 3.677 -0.839 0.00 0.00 +0.126 C ATOM 87 O LIG 1 9.538 2.917 -2.059 0.00 0.00 -0.274 OA BRANCH 80 88 ATOM 88 C LIG 1 12.729 -1.701 1.989 0.00 0.00 +0.075 C BRANCH 88 89 ATOM 89 C LIG 1 13.494 -2.628 1.067 0.00 0.00 -0.043 A ATOM 90 C LIG 1 12.854 -3.234 -0.027 0.00 0.00 +0.007 A ATOM 91 C LIG 1 13.574 -4.049 -0.902 0.00 0.00 +0.038 A ATOM 92 C LIG 1 14.931 -4.257 -0.686 0.00 0.00 +0.123 A ATOM 93 F LIG 1 15.623 -5.029 -1.537 0.00 0.00 -0.205 F ATOM 94 C LIG 1 15.583 -3.669 0.391 0.00 0.00 +0.038 A ATOM 95 C LIG 1 14.865 -2.853 1.268 0.00 0.00 +0.007 A ENDBRANCH 88 89 ENDBRANCH 80 88 ENDBRANCH 72 73 ENDBRANCH 70 72 ENDBRANCH 63 69 ENDBRANCH 57 63 ENDBRANCH 56 59 ENDBRANCH 55 56 ENDBRANCH 49 55 ENDBRANCH 1 50 TORSDOF 20