REMARK Name = BDB060264 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.027 -4.087 -0.658 0.00 0.00 +0.162 C ATOM 2 C LIG 1 -2.065 -4.131 -1.860 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -2.513 -4.135 -3.010 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -0.718 -4.239 -1.715 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -0.236 -4.280 -2.615 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 0.192 -4.214 -0.545 0.00 0.00 +0.170 C ATOM 7 C LIG 1 1.605 -4.021 -1.155 0.00 0.00 +0.237 C ATOM 8 O LIG 1 1.817 -4.399 -2.315 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 2.636 -3.543 -0.380 0.00 0.00 -0.286 N ATOM 10 C LIG 1 2.600 -3.049 0.998 0.00 0.00 +0.165 C ATOM 11 C LIG 1 4.008 -3.344 1.526 0.00 0.00 +0.070 C ATOM 12 C LIG 1 4.896 -3.239 0.293 0.00 0.00 +0.186 C ATOM 13 F LIG 1 5.203 -1.933 0.074 0.00 0.00 -0.244 F ATOM 14 C LIG 1 2.197 -1.553 1.132 0.00 0.00 +0.234 C ATOM 15 O LIG 1 1.162 -1.217 1.710 0.00 0.00 -0.274 OA ATOM 16 N LIG 1 3.064 -0.635 0.608 0.00 0.00 -0.302 N ATOM 17 H LIG 1 3.849 -0.943 0.030 0.00 0.00 +0.150 HD ATOM 18 C LIG 1 2.927 0.818 0.728 0.00 0.00 +0.159 C ATOM 19 C LIG 1 3.722 1.467 -0.433 0.00 0.00 +0.234 C ATOM 20 O LIG 1 4.468 0.787 -1.149 0.00 0.00 -0.274 OA ATOM 21 N LIG 1 3.625 2.801 -0.696 0.00 0.00 -0.300 N ATOM 22 H LIG 1 4.081 3.058 -1.566 0.00 0.00 +0.150 HD ATOM 23 C LIG 1 2.716 3.817 -0.129 0.00 0.00 +0.187 C ATOM 24 C LIG 1 1.718 4.221 -1.231 0.00 0.00 +0.236 C ATOM 25 O LIG 1 2.076 4.335 -2.406 0.00 0.00 -0.274 OA ATOM 26 N LIG 1 0.432 4.548 -0.888 0.00 0.00 -0.305 N ATOM 27 H LIG 1 -0.148 4.684 -1.718 0.00 0.00 +0.149 HD ATOM 28 C LIG 1 -0.244 4.114 0.321 0.00 0.00 +0.200 C ATOM 29 C LIG 1 -1.556 4.836 0.628 0.00 0.00 +0.231 C ATOM 30 O LIG 1 -1.610 5.990 1.044 0.00 0.00 -0.274 OA ATOM 31 N LIG 1 -2.717 4.108 0.455 0.00 0.00 -0.303 N ATOM 32 H LIG 1 -3.414 4.546 1.048 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 -3.309 4.014 -0.896 0.00 0.00 +0.159 C ATOM 34 C LIG 1 -2.395 3.269 -1.888 0.00 0.00 +0.234 C ATOM 35 O LIG 1 -1.688 3.880 -2.691 0.00 0.00 -0.274 OA ATOM 36 N LIG 1 -2.330 1.909 -1.859 0.00 0.00 -0.302 N ATOM 37 H LIG 1 -1.603 1.559 -2.482 0.00 0.00 +0.150 HD ATOM 38 C LIG 1 -2.635 1.019 -0.731 0.00 0.00 +0.162 C ATOM 39 C LIG 1 -3.447 -0.189 -1.215 0.00 0.00 +0.058 C ATOM 40 C LIG 1 -4.236 -0.853 -0.117 0.00 0.00 -0.029 C ATOM 41 C LIG 1 -3.952 -2.017 0.487 0.00 0.00 -0.029 C ATOM 42 C LIG 1 4.009 -3.722 -0.844 0.00 0.00 +0.145 C ATOM 43 C LIG 1 -2.740 -2.887 0.257 0.00 0.00 +0.058 C ENDROOT BRANCH 1 46 ATOM 44 C LIG 1 -3.870 -7.197 1.349 0.00 0.00 +0.109 C ATOM 45 C LIG 1 -3.835 -5.725 1.029 0.00 0.00 +0.211 C ATOM 46 N LIG 1 -3.005 -5.407 -0.022 0.00 0.00 -0.304 N ATOM 47 H LIG 1 -2.802 -6.177 -0.652 0.00 0.00 +0.149 HD ATOM 48 O LIG 1 -4.504 -4.910 1.651 0.00 0.00 -0.276 OA ENDBRANCH 1 46 BRANCH 38 49 ATOM 49 C LIG 1 -1.274 0.557 -0.169 0.00 0.00 +0.231 C ATOM 50 O LIG 1 -0.243 0.557 -0.839 0.00 0.00 -0.274 OA ATOM 51 N LIG 1 -1.253 0.147 1.131 0.00 0.00 -0.328 N ATOM 52 H LIG 1 -0.380 -0.291 1.443 0.00 0.00 +0.145 HD ATOM 53 H LIG 1 -2.090 -0.193 1.587 0.00 0.00 +0.145 HD ENDBRANCH 38 49 BRANCH 23 54 ATOM 54 C LIG 1 3.529 5.059 0.311 0.00 0.00 +0.141 C ATOM 55 C LIG 1 2.688 6.219 0.830 0.00 0.00 +0.040 C BRANCH 54 56 ATOM 56 O LIG 1 4.406 4.686 1.384 0.00 0.00 -0.390 OA ATOM 57 H LIG 1 5.273 5.089 1.201 0.00 0.00 +0.210 HD ENDBRANCH 54 56 ENDBRANCH 23 54 BRANCH 6 58 ATOM 58 C LIG 1 0.195 -5.554 0.204 0.00 0.00 +0.152 C BRANCH 58 59 ATOM 59 C LIG 1 -0.259 -5.407 1.627 0.00 0.00 +0.307 C ATOM 60 O LIG 1 -0.306 -4.383 2.283 0.00 0.00 -0.251 OA BRANCH 59 61 ATOM 61 O LIG 1 -0.586 -6.589 2.183 0.00 0.00 -0.481 OA ATOM 62 H LIG 1 -0.852 -6.362 3.102 0.00 0.00 +0.295 HD ENDBRANCH 59 61 ENDBRANCH 58 59 ENDBRANCH 6 58 BRANCH 18 63 ATOM 63 C LIG 1 3.320 1.344 2.123 0.00 0.00 +0.043 C BRANCH 63 64 ATOM 64 C LIG 1 4.293 0.506 2.954 0.00 0.00 +0.123 C BRANCH 64 65 ATOM 65 C LIG 1 5.613 0.201 2.307 0.00 0.00 +0.305 C ATOM 66 O LIG 1 6.262 -0.812 2.508 0.00 0.00 -0.251 OA BRANCH 65 67 ATOM 67 O LIG 1 6.077 1.187 1.524 0.00 0.00 -0.481 OA ATOM 68 H LIG 1 6.874 0.809 1.093 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 -3.695 5.417 -1.420 0.00 0.00 +0.043 C BRANCH 69 70 ATOM 70 C LIG 1 -4.612 5.396 -2.647 0.00 0.00 +0.123 C BRANCH 70 71 ATOM 71 C LIG 1 -6.050 5.028 -2.380 0.00 0.00 +0.305 C ATOM 72 O LIG 1 -6.945 5.056 -3.207 0.00 0.00 -0.251 OA BRANCH 71 73 ATOM 73 O LIG 1 -6.314 4.635 -1.123 0.00 0.00 -0.481 OA ATOM 74 H LIG 1 -7.282 4.465 -1.142 0.00 0.00 +0.295 HD ENDBRANCH 71 73 ENDBRANCH 70 71 ENDBRANCH 69 70 ENDBRANCH 33 69 TORSDOF 15