REMARK Name = BDB060255 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.470 4.306 0.731 0.00 0.00 +0.169 C ATOM 2 C LIG 1 -1.894 4.497 -0.753 0.00 0.00 +0.235 C ATOM 3 O LIG 1 -1.174 5.166 -1.506 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -2.980 3.933 -1.343 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -3.005 4.115 -2.341 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -4.059 3.110 -0.818 0.00 0.00 +0.170 C ATOM 7 C LIG 1 -3.781 1.612 -0.517 0.00 0.00 +0.237 C ATOM 8 O LIG 1 -4.642 0.968 0.101 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -2.596 1.013 -0.889 0.00 0.00 -0.286 N ATOM 10 C LIG 1 -2.278 -0.334 -0.372 0.00 0.00 +0.165 C ATOM 11 C LIG 1 -1.193 -0.879 -1.309 0.00 0.00 +0.070 C ATOM 12 C LIG 1 -0.642 0.343 -2.011 0.00 0.00 +0.186 C ATOM 13 F LIG 1 0.292 0.915 -1.200 0.00 0.00 -0.244 F ATOM 14 C LIG 1 -1.871 -0.226 1.121 0.00 0.00 +0.234 C ATOM 15 O LIG 1 -1.647 0.861 1.676 0.00 0.00 -0.274 OA ATOM 16 N LIG 1 -1.858 -1.340 1.919 0.00 0.00 -0.302 N ATOM 17 H LIG 1 -1.656 -1.014 2.856 0.00 0.00 +0.150 HD ATOM 18 C LIG 1 -1.151 -2.600 1.617 0.00 0.00 +0.159 C ATOM 19 C LIG 1 -1.683 -3.425 0.427 0.00 0.00 +0.234 C ATOM 20 O LIG 1 -2.842 -3.317 0.026 0.00 0.00 -0.274 OA ATOM 21 N LIG 1 -0.878 -4.343 -0.173 0.00 0.00 -0.300 N ATOM 22 H LIG 1 -1.313 -4.747 -0.998 0.00 0.00 +0.150 HD ATOM 23 C LIG 1 0.589 -4.532 -0.072 0.00 0.00 +0.187 C ATOM 24 C LIG 1 1.235 -3.821 -1.288 0.00 0.00 +0.236 C ATOM 25 O LIG 1 0.620 -3.553 -2.321 0.00 0.00 -0.274 OA ATOM 26 N LIG 1 2.593 -3.571 -1.198 0.00 0.00 -0.305 N ATOM 27 H LIG 1 2.997 -3.959 -2.045 0.00 0.00 +0.149 HD ATOM 28 C LIG 1 3.019 -2.164 -1.230 0.00 0.00 +0.200 C ATOM 29 C LIG 1 2.760 -1.399 0.074 0.00 0.00 +0.231 C ATOM 30 O LIG 1 2.080 -1.873 0.994 0.00 0.00 -0.274 OA ATOM 31 N LIG 1 3.210 -0.117 0.228 0.00 0.00 -0.303 N ATOM 32 H LIG 1 2.915 0.240 1.132 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 4.447 0.478 -0.282 0.00 0.00 +0.159 C ATOM 34 C LIG 1 4.463 0.630 -1.815 0.00 0.00 +0.234 C ATOM 35 O LIG 1 5.043 -0.185 -2.534 0.00 0.00 -0.274 OA ATOM 36 N LIG 1 3.778 1.646 -2.402 0.00 0.00 -0.302 N ATOM 37 H LIG 1 3.764 1.585 -3.418 0.00 0.00 +0.150 HD ATOM 38 C LIG 1 2.811 2.603 -1.827 0.00 0.00 +0.169 C ATOM 39 C LIG 1 3.510 3.805 -1.175 0.00 0.00 +0.112 C ATOM 40 S LIG 1 3.031 4.067 0.586 0.00 0.00 -0.091 S ATOM 41 S LIG 1 1.238 5.049 0.488 0.00 0.00 -0.091 S ATOM 42 C LIG 1 -1.841 1.265 -2.114 0.00 0.00 +0.145 C ATOM 43 C LIG 1 -0.032 3.745 0.792 0.00 0.00 +0.112 C ENDROOT BRANCH 1 46 ATOM 44 C LIG 1 -4.017 3.507 3.433 0.00 0.00 +0.109 C ATOM 45 C LIG 1 -3.348 4.255 2.304 0.00 0.00 +0.211 C ATOM 46 N LIG 1 -2.359 3.566 1.627 0.00 0.00 -0.303 N ATOM 47 H LIG 1 -2.126 2.599 1.891 0.00 0.00 +0.149 HD ATOM 48 O LIG 1 -3.683 5.395 1.968 0.00 0.00 -0.276 OA ENDBRANCH 1 46 BRANCH 38 49 ATOM 49 C LIG 1 1.931 3.035 -3.023 0.00 0.00 +0.232 C ATOM 50 O LIG 1 2.030 2.508 -4.134 0.00 0.00 -0.274 OA ATOM 51 N LIG 1 0.999 3.998 -2.825 0.00 0.00 -0.328 N ATOM 52 H LIG 1 0.432 4.300 -3.614 0.00 0.00 +0.145 HD ATOM 53 H LIG 1 0.816 4.505 -1.962 0.00 0.00 +0.145 HD ENDBRANCH 38 49 BRANCH 23 54 ATOM 54 C LIG 1 0.886 -6.050 -0.048 0.00 0.00 +0.141 C ATOM 55 C LIG 1 2.368 -6.398 0.023 0.00 0.00 +0.040 C BRANCH 54 56 ATOM 56 O LIG 1 0.276 -6.642 1.112 0.00 0.00 -0.390 OA ATOM 57 H LIG 1 -0.662 -6.354 1.154 0.00 0.00 +0.210 HD ENDBRANCH 54 56 ENDBRANCH 23 54 BRANCH 6 58 ATOM 58 C LIG 1 -5.349 3.227 -1.649 0.00 0.00 +0.152 C BRANCH 58 59 ATOM 59 C LIG 1 -5.194 2.666 -3.036 0.00 0.00 +0.307 C ATOM 60 O LIG 1 -4.157 2.737 -3.679 0.00 0.00 -0.251 OA BRANCH 59 61 ATOM 61 O LIG 1 -6.329 2.126 -3.534 0.00 0.00 -0.481 OA ATOM 62 H LIG 1 -7.098 2.137 -2.932 0.00 0.00 +0.295 HD ENDBRANCH 59 61 ENDBRANCH 58 59 ENDBRANCH 6 58 BRANCH 18 63 ATOM 63 C LIG 1 -1.103 -3.482 2.885 0.00 0.00 +0.043 C BRANCH 63 64 ATOM 64 C LIG 1 -2.475 -3.959 3.380 0.00 0.00 +0.123 C BRANCH 64 65 ATOM 65 C LIG 1 -2.969 -5.191 2.661 0.00 0.00 +0.305 C ATOM 66 O LIG 1 -2.306 -5.962 1.987 0.00 0.00 -0.251 OA BRANCH 65 67 ATOM 67 O LIG 1 -4.282 -5.394 2.861 0.00 0.00 -0.481 OA ATOM 68 H LIG 1 -4.498 -6.196 2.334 0.00 0.00 +0.295 HD ENDBRANCH 65 67 ENDBRANCH 64 65 ENDBRANCH 63 64 ENDBRANCH 18 63 BRANCH 33 69 ATOM 69 C LIG 1 5.706 -0.249 0.217 0.00 0.00 +0.043 C BRANCH 69 70 ATOM 70 C LIG 1 5.841 -0.307 1.741 0.00 0.00 +0.123 C BRANCH 70 71 ATOM 71 C LIG 1 5.767 1.042 2.408 0.00 0.00 +0.305 C ATOM 72 O LIG 1 5.106 1.310 3.400 0.00 0.00 -0.251 OA BRANCH 71 73 ATOM 73 O LIG 1 6.538 1.975 1.822 0.00 0.00 -0.481 OA ATOM 74 H LIG 1 6.411 2.772 2.378 0.00 0.00 +0.295 HD ENDBRANCH 71 73 ENDBRANCH 70 71 ENDBRANCH 69 70 ENDBRANCH 33 69 TORSDOF 15