REMARK Name = BDB064813 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.903 -3.310 0.072 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -4.966 -2.213 0.278 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -5.896 -2.368 1.074 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -4.938 -1.067 -0.450 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -5.758 -0.487 -0.285 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -3.845 -0.426 -1.191 0.00 0.00 +0.169 C ATOM 7 C LIG 1 -3.904 1.105 -0.963 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -3.758 1.927 -1.870 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -4.054 1.594 0.308 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -4.159 2.599 0.321 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -3.580 1.001 1.561 0.00 0.00 +0.159 C ATOM 12 C LIG 1 -2.388 1.716 2.268 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -1.921 1.258 3.316 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -1.919 2.932 1.837 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -1.204 3.237 2.499 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 -1.501 3.219 0.458 0.00 0.00 +0.159 C ATOM 17 C LIG 1 0.026 3.422 0.442 0.00 0.00 +0.234 C ATOM 18 O LIG 1 0.620 3.847 1.436 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 0.711 3.258 -0.721 0.00 0.00 -0.300 N ATOM 20 H LIG 1 1.657 3.623 -0.711 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 0.232 2.704 -1.993 0.00 0.00 +0.187 C ATOM 22 C LIG 1 0.325 1.165 -1.965 0.00 0.00 +0.236 C ATOM 23 O LIG 1 -0.680 0.467 -2.137 0.00 0.00 -0.274 OA ATOM 24 N LIG 1 1.519 0.522 -1.804 0.00 0.00 -0.305 N ATOM 25 H LIG 1 1.384 -0.476 -1.722 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 2.745 1.043 -1.212 0.00 0.00 +0.200 C ATOM 27 C LIG 1 2.707 0.933 0.322 0.00 0.00 +0.231 C ATOM 28 O LIG 1 1.714 0.530 0.928 0.00 0.00 -0.274 OA ATOM 29 N LIG 1 3.827 1.259 1.031 0.00 0.00 -0.303 N ATOM 30 H LIG 1 3.681 1.258 2.038 0.00 0.00 +0.149 HD ATOM 31 C LIG 1 5.104 1.783 0.534 0.00 0.00 +0.159 C ATOM 32 C LIG 1 6.251 1.208 1.404 0.00 0.00 +0.234 C ATOM 33 O LIG 1 6.950 1.923 2.122 0.00 0.00 -0.274 OA ATOM 34 N LIG 1 6.560 -0.121 1.335 0.00 0.00 -0.302 N ATOM 35 H LIG 1 7.253 -0.384 2.034 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 5.768 -1.235 0.809 0.00 0.00 +0.159 C ATOM 37 C LIG 1 5.439 -2.191 1.976 0.00 0.00 +0.233 C ATOM 38 O LIG 1 6.161 -2.245 2.976 0.00 0.00 -0.274 OA ATOM 39 N LIG 1 4.387 -3.051 1.880 0.00 0.00 -0.314 N ATOM 40 H LIG 1 4.287 -3.647 2.697 0.00 0.00 +0.149 HD ATOM 41 C LIG 1 3.340 -3.114 0.875 0.00 0.00 +0.104 C ATOM 42 C LIG 1 1.959 -3.004 1.514 0.00 0.00 +0.019 C ATOM 43 C LIG 1 0.884 -2.763 0.456 0.00 0.00 +0.003 C ATOM 44 C LIG 1 -0.543 -2.780 1.018 0.00 0.00 +0.028 C ATOM 45 C LIG 1 -1.073 -4.187 1.327 0.00 0.00 +0.138 C ATOM 46 C LIG 1 -2.453 -4.185 2.027 0.00 0.00 +0.230 C ATOM 47 O LIG 1 -2.536 -4.489 3.222 0.00 0.00 -0.274 OA ATOM 48 N LIG 1 -3.611 -3.881 1.385 0.00 0.00 -0.303 N ATOM 49 H LIG 1 -4.403 -3.892 2.027 0.00 0.00 +0.149 HD ENDROOT BRANCH 45 50 ATOM 50 N LIG 1 -1.070 -5.060 0.137 0.00 0.00 -0.320 NA ATOM 51 H LIG 1 -1.656 -4.670 -0.594 0.00 0.00 +0.119 HD ATOM 52 H LIG 1 -1.483 -5.957 0.398 0.00 0.00 +0.119 HD ENDBRANCH 45 50 BRANCH 21 53 ATOM 53 C LIG 1 1.004 3.277 -3.205 0.00 0.00 +0.141 C ATOM 54 C LIG 1 0.063 3.728 -4.315 0.00 0.00 +0.040 C BRANCH 53 55 ATOM 55 O LIG 1 1.821 4.383 -2.802 0.00 0.00 -0.390 OA ATOM 56 H LIG 1 1.210 5.098 -2.508 0.00 0.00 +0.210 HD ENDBRANCH 53 55 ENDBRANCH 21 53 BRANCH 16 57 ATOM 57 C LIG 1 -2.233 4.470 -0.080 0.00 0.00 +0.043 C BRANCH 57 58 ATOM 58 C LIG 1 -1.666 5.823 0.385 0.00 0.00 +0.123 C BRANCH 58 59 ATOM 59 C LIG 1 -0.542 6.320 -0.500 0.00 0.00 +0.305 C ATOM 60 O LIG 1 -0.294 5.904 -1.624 0.00 0.00 -0.251 OA BRANCH 59 61 ATOM 61 O LIG 1 0.178 7.312 0.060 0.00 0.00 -0.481 OA ATOM 62 H LIG 1 -0.064 7.527 0.981 0.00 0.00 +0.295 HD ENDBRANCH 59 61 ENDBRANCH 58 59 ENDBRANCH 57 58 ENDBRANCH 16 57 BRANCH 11 63 ATOM 63 C LIG 1 -4.754 0.877 2.550 0.00 0.00 +0.043 C BRANCH 63 64 ATOM 64 C LIG 1 -5.323 2.226 3.001 0.00 0.00 +0.123 C BRANCH 64 65 ATOM 65 C LIG 1 -6.444 2.098 3.996 0.00 0.00 +0.305 C ATOM 66 O LIG 1 -6.660 2.870 4.918 0.00 0.00 -0.251 OA BRANCH 65 67 ATOM 67 O LIG 1 -7.287 1.084 3.741 0.00 0.00 -0.481 OA ATOM 68 H LIG 1 -7.984 1.169 4.429 0.00 0.00 +0.295 HD ENDBRANCH 65 67 ENDBRANCH 64 65 ENDBRANCH 63 64 ENDBRANCH 11 63 BRANCH 31 69 ATOM 69 C LIG 1 5.066 3.321 0.549 0.00 0.00 +0.043 C BRANCH 69 70 ATOM 70 C LIG 1 6.284 3.966 -0.117 0.00 0.00 +0.123 C BRANCH 70 71 ATOM 71 C LIG 1 6.181 5.473 -0.109 0.00 0.00 +0.305 C ATOM 72 O LIG 1 5.154 6.103 0.080 0.00 0.00 -0.251 OA BRANCH 71 73 ATOM 73 O LIG 1 7.362 6.076 -0.376 0.00 0.00 -0.481 OA ATOM 74 H LIG 1 8.111 5.460 -0.486 0.00 0.00 +0.295 HD ENDBRANCH 71 73 ENDBRANCH 70 71 ENDBRANCH 69 70 ENDBRANCH 31 69 BRANCH 36 75 ATOM 75 C LIG 1 6.500 -1.965 -0.322 0.00 0.00 +0.041 C BRANCH 75 76 ATOM 76 C LIG 1 7.810 -2.634 0.105 0.00 0.00 +0.098 C BRANCH 76 77 ATOM 77 C LIG 1 8.481 -3.337 -1.054 0.00 0.00 +0.211 C ATOM 78 O LIG 1 8.090 -3.287 -2.213 0.00 0.00 -0.276 OA ATOM 79 N LIG 1 9.602 -4.035 -0.712 0.00 0.00 -0.329 N ATOM 80 H LIG 1 10.054 -4.569 -1.444 0.00 0.00 +0.145 HD ATOM 81 H LIG 1 9.842 -4.241 0.249 0.00 0.00 +0.145 HD ENDBRANCH 76 77 ENDBRANCH 75 76 ENDBRANCH 36 75 BRANCH 6 82 ATOM 82 C LIG 1 -3.867 -0.769 -2.679 0.00 0.00 +0.152 C BRANCH 82 83 ATOM 83 C LIG 1 -5.109 -0.279 -3.370 0.00 0.00 +0.307 C ATOM 84 O LIG 1 -6.140 0.112 -2.852 0.00 0.00 -0.251 OA BRANCH 83 85 ATOM 85 O LIG 1 -5.004 -0.368 -4.711 0.00 0.00 -0.481 OA ATOM 86 H LIG 1 -5.851 -0.008 -5.046 0.00 0.00 +0.295 HD ENDBRANCH 83 85 ENDBRANCH 82 83 ENDBRANCH 6 82 BRANCH 1 87 ATOM 87 C LIG 1 -4.367 -4.368 -0.951 0.00 0.00 +0.034 C BRANCH 87 89 ATOM 88 C LIG 1 -6.084 -5.853 -2.025 0.00 0.00 +0.007 C ATOM 89 C LIG 1 -5.796 -4.940 -0.824 0.00 0.00 -0.015 C ATOM 90 C LIG 1 -6.022 -5.728 0.466 0.00 0.00 +0.007 C ENDBRANCH 87 89 ENDBRANCH 1 87 TORSDOF 23