REMARK Name = BDB060256 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.763 3.450 2.581 0.00 0.00 +0.167 C ATOM 2 C LIG 1 -0.310 3.951 2.724 0.00 0.00 +0.234 C ATOM 3 O LIG 1 0.306 3.907 3.783 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 0.271 4.534 1.615 0.00 0.00 -0.302 N ATOM 5 H LIG 1 0.943 5.211 1.977 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 1.064 3.655 0.723 0.00 0.00 +0.170 C ATOM 7 C LIG 1 2.370 4.379 0.330 0.00 0.00 +0.237 C ATOM 8 O LIG 1 2.445 5.608 0.420 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 3.393 3.622 -0.195 0.00 0.00 -0.286 N ATOM 10 C LIG 1 3.624 2.183 -0.001 0.00 0.00 +0.165 C ATOM 11 C LIG 1 4.653 1.887 -1.089 0.00 0.00 +0.070 C ATOM 12 C LIG 1 5.534 3.132 -1.088 0.00 0.00 +0.186 C ATOM 13 F LIG 1 6.499 2.974 -0.145 0.00 0.00 -0.244 F ATOM 14 C LIG 1 4.164 1.913 1.425 0.00 0.00 +0.234 C ATOM 15 O LIG 1 4.324 2.822 2.243 0.00 0.00 -0.274 OA ATOM 16 N LIG 1 4.486 0.651 1.815 0.00 0.00 -0.302 N ATOM 17 H LIG 1 4.700 0.640 2.812 0.00 0.00 +0.150 HD ATOM 18 C LIG 1 4.073 -0.658 1.286 0.00 0.00 +0.159 C ATOM 19 C LIG 1 2.997 -1.206 2.247 0.00 0.00 +0.234 C ATOM 20 O LIG 1 3.029 -0.912 3.447 0.00 0.00 -0.274 OA ATOM 21 N LIG 1 2.030 -2.068 1.845 0.00 0.00 -0.300 N ATOM 22 H LIG 1 1.411 -2.300 2.621 0.00 0.00 +0.150 HD ATOM 23 C LIG 1 1.536 -2.522 0.528 0.00 0.00 +0.187 C ATOM 24 C LIG 1 0.143 -3.134 0.830 0.00 0.00 +0.236 C ATOM 25 O LIG 1 -0.236 -3.339 1.988 0.00 0.00 -0.274 OA ATOM 26 N LIG 1 -0.684 -3.515 -0.179 0.00 0.00 -0.305 N ATOM 27 H LIG 1 -1.496 -4.019 0.175 0.00 0.00 +0.149 HD ATOM 28 C LIG 1 -0.826 -2.908 -1.494 0.00 0.00 +0.200 C ATOM 29 C LIG 1 -1.517 -3.889 -2.440 0.00 0.00 +0.231 C ATOM 30 O LIG 1 -0.862 -4.547 -3.252 0.00 0.00 -0.274 OA ATOM 31 N LIG 1 -2.861 -4.123 -2.338 0.00 0.00 -0.303 N ATOM 32 H LIG 1 -3.161 -4.820 -3.011 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 -3.913 -3.292 -1.715 0.00 0.00 +0.159 C ATOM 34 C LIG 1 -3.752 -3.385 -0.187 0.00 0.00 +0.234 C ATOM 35 O LIG 1 -3.660 -4.471 0.395 0.00 0.00 -0.274 OA ATOM 36 N LIG 1 -3.447 -2.273 0.545 0.00 0.00 -0.301 N ATOM 37 H LIG 1 -3.166 -2.581 1.479 0.00 0.00 +0.150 HD ATOM 38 C LIG 1 -4.223 -1.018 0.623 0.00 0.00 +0.176 C ATOM 39 C LIG 1 -3.635 -0.146 1.755 0.00 0.00 +0.136 C ATOM 40 N LIG 1 -2.198 0.035 1.571 0.00 0.00 -0.313 N ATOM 41 H LIG 1 -1.741 -0.583 0.906 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 -1.373 1.003 2.054 0.00 0.00 +0.215 C ATOM 43 O LIG 1 -0.210 1.011 1.647 0.00 0.00 -0.276 OA ATOM 44 C LIG 1 4.603 4.270 -0.684 0.00 0.00 +0.145 C ATOM 45 C LIG 1 -1.899 2.001 3.058 0.00 0.00 +0.127 C ENDROOT BRANCH 1 48 ATOM 46 C LIG 1 -4.118 4.243 -0.296 0.00 0.00 +0.109 C ATOM 47 C LIG 1 -3.702 3.676 1.032 0.00 0.00 +0.211 C ATOM 48 N LIG 1 -2.352 3.748 1.271 0.00 0.00 -0.304 N ATOM 49 H LIG 1 -1.838 4.437 0.720 0.00 0.00 +0.149 HD ATOM 50 O LIG 1 -4.519 3.199 1.816 0.00 0.00 -0.276 OA ENDBRANCH 1 48 BRANCH 38 51 ATOM 51 C LIG 1 -4.209 -0.140 -0.641 0.00 0.00 +0.232 C ATOM 52 O LIG 1 -3.306 -0.152 -1.473 0.00 0.00 -0.274 OA ATOM 53 N LIG 1 -5.266 0.709 -0.791 0.00 0.00 -0.328 N ATOM 54 H LIG 1 -5.828 1.028 -0.004 0.00 0.00 +0.145 HD ATOM 55 H LIG 1 -5.223 1.342 -1.582 0.00 0.00 +0.145 HD ENDBRANCH 38 51 BRANCH 23 56 ATOM 56 C LIG 1 2.390 -3.638 -0.130 0.00 0.00 +0.141 C ATOM 57 C LIG 1 3.167 -3.142 -1.344 0.00 0.00 +0.040 C BRANCH 56 58 ATOM 58 O LIG 1 3.322 -4.206 0.789 0.00 0.00 -0.390 OA ATOM 59 H LIG 1 2.827 -4.481 1.582 0.00 0.00 +0.210 HD ENDBRANCH 56 58 ENDBRANCH 23 56 BRANCH 6 60 ATOM 60 C LIG 1 0.320 3.247 -0.550 0.00 0.00 +0.152 C BRANCH 60 61 ATOM 61 C LIG 1 0.073 4.429 -1.443 0.00 0.00 +0.307 C ATOM 62 O LIG 1 0.734 4.741 -2.419 0.00 0.00 -0.251 OA BRANCH 61 63 ATOM 63 O LIG 1 -0.976 5.178 -1.048 0.00 0.00 -0.481 OA ATOM 64 H LIG 1 -0.942 5.949 -1.658 0.00 0.00 +0.295 HD ENDBRANCH 61 63 ENDBRANCH 60 61 ENDBRANCH 6 60 BRANCH 18 65 ATOM 65 C LIG 1 5.289 -1.594 1.329 0.00 0.00 +0.043 C BRANCH 65 66 ATOM 66 C LIG 1 6.357 -1.244 0.297 0.00 0.00 +0.123 C BRANCH 66 67 ATOM 67 C LIG 1 7.515 -2.201 0.360 0.00 0.00 +0.305 C ATOM 68 O LIG 1 7.865 -2.880 1.308 0.00 0.00 -0.251 OA BRANCH 67 69 ATOM 69 O LIG 1 8.214 -2.216 -0.793 0.00 0.00 -0.481 OA ATOM 70 H LIG 1 8.950 -2.841 -0.618 0.00 0.00 +0.295 HD ENDBRANCH 67 69 ENDBRANCH 66 67 ENDBRANCH 65 66 ENDBRANCH 18 65 BRANCH 33 71 ATOM 71 C LIG 1 -5.289 -3.821 -2.139 0.00 0.00 +0.043 C BRANCH 71 72 ATOM 72 C LIG 1 -6.424 -2.856 -1.802 0.00 0.00 +0.123 C BRANCH 72 73 ATOM 73 C LIG 1 -7.785 -3.428 -2.096 0.00 0.00 +0.305 C ATOM 74 O LIG 1 -8.798 -3.201 -1.454 0.00 0.00 -0.251 OA BRANCH 73 75 ATOM 75 O LIG 1 -7.832 -4.182 -3.207 0.00 0.00 -0.481 OA ATOM 76 H LIG 1 -8.773 -4.448 -3.289 0.00 0.00 +0.295 HD ENDBRANCH 73 75 ENDBRANCH 72 73 ENDBRANCH 71 72 ENDBRANCH 33 71 TORSDOF 15