REMARK Name = BDB060261 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.195 4.165 0.514 0.00 0.00 +0.180 C ATOM 2 C LIG 1 -1.746 4.733 -0.814 0.00 0.00 +0.236 C ATOM 3 O LIG 1 -1.014 5.403 -1.550 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -2.990 4.432 -1.293 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -3.120 4.803 -2.233 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -3.986 3.432 -0.882 0.00 0.00 +0.170 C ATOM 7 C LIG 1 -4.279 2.565 -2.131 0.00 0.00 +0.237 C ATOM 8 O LIG 1 -4.284 3.086 -3.254 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -4.732 1.277 -1.950 0.00 0.00 -0.286 N ATOM 10 C LIG 1 -4.398 0.348 -0.864 0.00 0.00 +0.165 C ATOM 11 C LIG 1 -5.482 -0.722 -1.023 0.00 0.00 +0.070 C ATOM 12 C LIG 1 -5.580 -0.866 -2.538 0.00 0.00 +0.186 C ATOM 13 F LIG 1 -4.583 -1.692 -2.954 0.00 0.00 -0.244 F ATOM 14 C LIG 1 -2.974 -0.209 -1.120 0.00 0.00 +0.234 C ATOM 15 O LIG 1 -2.125 0.392 -1.778 0.00 0.00 -0.274 OA ATOM 16 N LIG 1 -2.643 -1.393 -0.502 0.00 0.00 -0.302 N ATOM 17 H LIG 1 -1.894 -1.784 -1.088 0.00 0.00 +0.150 HD ATOM 18 C LIG 1 -2.180 -1.330 0.888 0.00 0.00 +0.159 C ATOM 19 C LIG 1 -0.629 -1.377 0.914 0.00 0.00 +0.234 C ATOM 20 O LIG 1 0.007 -0.348 1.169 0.00 0.00 -0.274 OA ATOM 21 N LIG 1 0.101 -2.483 0.611 0.00 0.00 -0.300 N ATOM 22 H LIG 1 1.060 -2.210 0.454 0.00 0.00 +0.150 HD ATOM 23 C LIG 1 -0.289 -3.800 0.084 0.00 0.00 +0.187 C ATOM 24 C LIG 1 0.615 -4.993 0.476 0.00 0.00 +0.236 C ATOM 25 O LIG 1 0.129 -6.130 0.524 0.00 0.00 -0.274 OA ATOM 26 N LIG 1 1.967 -4.933 0.588 0.00 0.00 -0.305 N ATOM 27 H LIG 1 2.340 -5.861 0.750 0.00 0.00 +0.149 HD ATOM 28 C LIG 1 2.906 -3.841 0.808 0.00 0.00 +0.200 C ATOM 29 C LIG 1 3.225 -3.039 -0.462 0.00 0.00 +0.231 C ATOM 30 O LIG 1 2.385 -2.843 -1.344 0.00 0.00 -0.274 OA ATOM 31 N LIG 1 4.456 -2.464 -0.612 0.00 0.00 -0.303 N ATOM 32 H LIG 1 4.486 -1.906 -1.450 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 5.344 -2.065 0.486 0.00 0.00 +0.159 C ATOM 34 C LIG 1 4.733 -0.822 1.169 0.00 0.00 +0.234 C ATOM 35 O LIG 1 4.622 -0.796 2.397 0.00 0.00 -0.274 OA ATOM 36 N LIG 1 4.276 0.246 0.457 0.00 0.00 -0.302 N ATOM 37 H LIG 1 3.881 0.948 1.079 0.00 0.00 +0.150 HD ATOM 38 C LIG 1 4.792 0.807 -0.800 0.00 0.00 +0.164 C ATOM 39 C LIG 1 3.704 1.352 -1.744 0.00 0.00 +0.090 C ATOM 40 C LIG 1 2.598 2.066 -1.062 0.00 0.00 +0.085 A ATOM 41 N LIG 1 2.849 3.017 -0.109 0.00 0.00 -0.134 NA ATOM 42 N LIG 1 1.691 3.404 0.402 0.00 0.00 -0.065 NA ATOM 43 N LIG 1 0.719 2.722 -0.232 0.00 0.00 -0.249 N ATOM 44 C LIG 1 1.239 1.888 -1.180 0.00 0.00 +0.133 A ATOM 45 C LIG 1 -5.312 0.541 -3.072 0.00 0.00 +0.145 C ATOM 46 C LIG 1 -0.649 2.761 0.235 0.00 0.00 +0.177 C ENDROOT BRANCH 1 49 ATOM 47 C LIG 1 -0.665 3.509 3.437 0.00 0.00 +0.109 C ATOM 48 C LIG 1 -2.009 3.950 2.925 0.00 0.00 +0.211 C ATOM 49 N LIG 1 -2.200 4.157 1.589 0.00 0.00 -0.303 N ATOM 50 H LIG 1 -3.031 4.734 1.439 0.00 0.00 +0.149 HD ATOM 51 O LIG 1 -2.962 4.074 3.693 0.00 0.00 -0.276 OA ENDBRANCH 1 49 BRANCH 38 52 ATOM 52 C LIG 1 5.916 1.795 -0.419 0.00 0.00 +0.231 C ATOM 53 O LIG 1 6.997 1.392 0.026 0.00 0.00 -0.274 OA ATOM 54 N LIG 1 5.663 3.128 -0.464 0.00 0.00 -0.328 N ATOM 55 H LIG 1 4.705 3.467 -0.353 0.00 0.00 +0.145 HD ATOM 56 H LIG 1 6.358 3.744 -0.061 0.00 0.00 +0.145 HD ENDBRANCH 38 52 BRANCH 23 57 ATOM 57 C LIG 1 -0.443 -3.824 -1.461 0.00 0.00 +0.141 C ATOM 58 C LIG 1 -1.674 -4.615 -1.897 0.00 0.00 +0.040 C BRANCH 57 59 ATOM 59 O LIG 1 -0.568 -2.497 -1.984 0.00 0.00 -0.390 OA ATOM 60 H LIG 1 0.352 -2.156 -2.025 0.00 0.00 +0.210 HD ENDBRANCH 57 59 ENDBRANCH 23 57 BRANCH 6 61 ATOM 61 C LIG 1 -5.362 4.049 -0.560 0.00 0.00 +0.152 C BRANCH 61 62 ATOM 62 C LIG 1 -5.368 5.142 0.471 0.00 0.00 +0.307 C ATOM 63 O LIG 1 -4.378 5.598 1.018 0.00 0.00 -0.251 OA BRANCH 62 64 ATOM 64 O LIG 1 -6.611 5.603 0.732 0.00 0.00 -0.481 OA ATOM 65 H LIG 1 -7.324 5.189 0.213 0.00 0.00 +0.295 HD ENDBRANCH 62 64 ENDBRANCH 61 62 ENDBRANCH 6 61 BRANCH 18 66 ATOM 66 C LIG 1 -2.918 -2.317 1.790 0.00 0.00 +0.043 C BRANCH 66 67 ATOM 67 C LIG 1 -2.434 -2.254 3.231 0.00 0.00 +0.123 C BRANCH 67 68 ATOM 68 C LIG 1 -3.192 -3.230 4.083 0.00 0.00 +0.305 C ATOM 69 O LIG 1 -4.156 -2.980 4.781 0.00 0.00 -0.251 OA BRANCH 68 70 ATOM 70 O LIG 1 -2.709 -4.482 3.974 0.00 0.00 -0.481 OA ATOM 71 H LIG 1 -3.280 -5.024 4.563 0.00 0.00 +0.295 HD ENDBRANCH 68 70 ENDBRANCH 67 68 ENDBRANCH 66 67 ENDBRANCH 18 66 BRANCH 33 72 ATOM 72 C LIG 1 6.783 -1.892 0.003 0.00 0.00 +0.043 C BRANCH 72 73 ATOM 73 C LIG 1 7.757 -1.527 1.119 0.00 0.00 +0.123 C BRANCH 73 74 ATOM 74 C LIG 1 9.103 -1.199 0.524 0.00 0.00 +0.305 C ATOM 75 O LIG 1 9.996 -2.021 0.375 0.00 0.00 -0.251 OA BRANCH 74 76 ATOM 76 O LIG 1 9.216 0.082 0.110 0.00 0.00 -0.481 OA ATOM 77 H LIG 1 8.404 0.637 0.238 0.00 0.00 +0.295 HD ENDBRANCH 74 76 ENDBRANCH 73 74 ENDBRANCH 72 73 ENDBRANCH 33 72 TORSDOF 15