REMARK Name = BDB015815 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.086 -2.088 0.077 0.00 0.00 +0.106 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.146 -1.704 -0.870 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.473 -2.421 -1.507 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.961 -0.615 -0.648 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -1.780 0.191 0.264 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -3.104 -0.447 -1.672 0.00 0.00 +0.161 C BRANCH 6 7 ATOM 7 N LIG 1 -4.068 0.479 -1.088 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -3.689 1.125 -0.401 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -5.423 0.258 -1.143 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -5.925 -0.618 -1.849 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -6.278 1.201 -0.272 0.00 0.00 +0.162 C BRANCH 11 12 ATOM 12 N LIG 1 -7.679 0.962 -0.568 0.00 0.00 -0.270 N ATOM 13 H LIG 1 -7.921 0.153 -1.130 0.00 0.00 +0.153 HD ATOM 14 C LIG 1 -8.661 1.864 -0.323 0.00 0.00 +0.401 C ATOM 15 O LIG 1 -8.498 2.932 0.243 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 -9.826 1.385 -0.814 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 -11.055 2.144 -0.677 0.00 0.00 +0.107 C ATOM 18 C LIG 1 -11.433 2.329 0.797 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -10.971 3.483 -1.420 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -12.127 1.276 -1.354 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C LIG 1 -5.966 1.115 1.235 0.00 0.00 +0.035 C BRANCH 21 22 ATOM 22 C LIG 1 -6.487 -0.128 1.990 0.00 0.00 -0.015 C ATOM 23 C LIG 1 -6.229 0.045 3.491 0.00 0.00 +0.007 C ATOM 24 C LIG 1 -5.850 -1.436 1.519 0.00 0.00 +0.007 C ENDBRANCH 21 22 ENDBRANCH 11 21 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 25 ATOM 25 C LIG 1 -2.563 0.015 -3.044 0.00 0.00 +0.012 C ATOM 26 C LIG 1 -1.978 1.431 -3.011 0.00 0.00 +0.009 C ATOM 27 C LIG 1 -3.636 -0.076 -4.133 0.00 0.00 +0.009 C ENDBRANCH 6 25 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 28 ATOM 28 C LIG 1 1.309 -1.684 -0.469 0.00 0.00 +0.135 C BRANCH 28 29 ATOM 29 O LIG 1 1.462 -2.182 -1.806 0.00 0.00 -0.390 OA ATOM 30 H LIG 1 0.760 -1.760 -2.333 0.00 0.00 +0.210 HD ENDBRANCH 28 29 BRANCH 28 31 ATOM 31 C LIG 1 1.523 -0.162 -0.472 0.00 0.00 +0.042 C BRANCH 31 32 ATOM 32 C LIG 1 2.925 0.241 -0.935 0.00 0.00 +0.098 C BRANCH 32 35 ATOM 33 N LIG 1 5.273 0.108 -0.423 0.00 0.00 -0.304 N ATOM 34 H LIG 1 5.405 0.537 -1.335 0.00 0.00 +0.149 HD ATOM 35 C LIG 1 4.009 -0.119 0.060 0.00 0.00 +0.214 C ATOM 36 O LIG 1 3.788 -0.551 1.186 0.00 0.00 -0.276 OA BRANCH 33 37 ATOM 37 C LIG 1 6.480 -0.115 0.369 0.00 0.00 +0.162 C BRANCH 37 38 ATOM 38 C LIG 1 7.561 0.831 -0.204 0.00 0.00 +0.234 C ATOM 39 N LIG 1 8.568 1.162 0.682 0.00 0.00 -0.301 N ATOM 40 H LIG 1 8.358 1.008 1.660 0.00 0.00 +0.150 HD ATOM 41 O LIG 1 7.518 1.224 -1.369 0.00 0.00 -0.274 OA BRANCH 39 42 ATOM 42 C LIG 1 9.562 2.218 0.410 0.00 0.00 +0.184 C BRANCH 42 43 ATOM 43 C LIG 1 10.310 2.096 -0.942 0.00 0.00 +0.014 C ATOM 44 C LIG 1 11.444 3.121 -1.074 0.00 0.00 +0.009 C ATOM 45 C LIG 1 10.906 0.694 -1.125 0.00 0.00 +0.009 C ENDBRANCH 42 43 BRANCH 42 46 ATOM 46 C LIG 1 8.890 3.591 0.628 0.00 0.00 +0.328 C ATOM 47 O LIG 1 7.695 3.828 0.499 0.00 0.00 -0.249 OA BRANCH 46 48 ATOM 48 O LIG 1 9.814 4.506 1.045 0.00 0.00 -0.467 OA ATOM 49 C LIG 1 9.281 5.812 1.269 0.00 0.00 +0.280 C ENDBRANCH 46 48 ENDBRANCH 42 46 ENDBRANCH 39 42 ENDBRANCH 37 38 BRANCH 37 50 ATOM 50 C LIG 1 6.885 -1.611 0.374 0.00 0.00 +0.015 C ATOM 51 C LIG 1 7.287 -2.109 -1.022 0.00 0.00 +0.010 C BRANCH 50 53 ATOM 52 C LIG 1 8.176 -3.388 1.692 0.00 0.00 +0.004 C ATOM 53 C LIG 1 7.984 -1.902 1.417 0.00 0.00 +0.002 C ENDBRANCH 50 53 ENDBRANCH 37 50 ENDBRANCH 33 37 ENDBRANCH 32 35 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 1 28 BRANCH 1 54 ATOM 54 C LIG 1 -0.133 -3.612 0.343 0.00 0.00 +0.060 C BRANCH 54 55 ATOM 55 C LIG 1 -1.463 -4.086 0.889 0.00 0.00 -0.046 A ATOM 56 C LIG 1 -1.929 -3.636 2.132 0.00 0.00 +0.004 A ATOM 57 C LIG 1 -3.164 -4.062 2.624 0.00 0.00 +0.000 A ATOM 58 C LIG 1 -3.943 -4.946 1.881 0.00 0.00 +0.000 A ATOM 59 C LIG 1 -3.487 -5.408 0.649 0.00 0.00 +0.000 A ATOM 60 C LIG 1 -2.252 -4.984 0.156 0.00 0.00 +0.004 A ENDBRANCH 54 55 ENDBRANCH 1 54 TORSDOF 25