REMARK Name = BDB043837 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.657 1.460 2.594 0.00 0.00 +0.170 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.483 0.529 1.778 0.00 0.00 -0.229 N ATOM 3 C LIG 1 1.409 -0.817 2.152 0.00 0.00 +0.243 C ATOM 4 O LIG 1 0.944 -1.133 3.256 0.00 0.00 -0.273 OA ATOM 5 C LIG 1 1.996 -1.956 1.270 0.00 0.00 +0.164 C ATOM 6 N LIG 1 3.371 -2.290 1.668 0.00 0.00 -0.302 N ATOM 7 H LIG 1 3.446 -3.059 2.327 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 4.602 -1.785 1.390 0.00 0.00 +0.231 C ATOM 9 O LIG 1 5.552 -2.307 1.976 0.00 0.00 -0.274 OA ATOM 10 C LIG 1 4.749 -0.584 0.439 0.00 0.00 +0.141 C ATOM 11 C LIG 1 4.351 0.729 1.134 0.00 0.00 +0.037 C ATOM 12 C LIG 1 3.267 1.472 0.359 0.00 0.00 +0.098 C ATOM 13 C LIG 1 1.861 0.914 0.513 0.00 0.00 +0.223 C ATOM 14 O LIG 1 1.056 0.926 -0.416 0.00 0.00 -0.275 OA BRANCH 10 15 ATOM 15 N LIG 1 6.060 -0.500 -0.243 0.00 0.00 -0.302 NA ATOM 16 H LIG 1 6.077 0.327 -0.839 0.00 0.00 +0.123 HD BRANCH 15 17 ATOM 17 C LIG 1 7.224 -0.457 0.644 0.00 0.00 +0.117 C BRANCH 17 18 ATOM 18 C LIG 1 8.381 0.240 -0.040 0.00 0.00 -0.034 A ATOM 19 C LIG 1 9.233 -0.474 -0.894 0.00 0.00 +0.005 A ATOM 20 C LIG 1 10.290 0.169 -1.540 0.00 0.00 +0.000 A ATOM 21 C LIG 1 10.497 1.535 -1.348 0.00 0.00 +0.000 A ATOM 22 C LIG 1 9.646 2.260 -0.515 0.00 0.00 +0.000 A ATOM 23 C LIG 1 8.591 1.617 0.136 0.00 0.00 +0.005 A ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 10 15 BRANCH 5 24 ATOM 24 C LIG 1 1.638 -2.009 -0.223 0.00 0.00 +0.067 C BRANCH 24 25 ATOM 25 C LIG 1 1.694 -3.410 -0.793 0.00 0.00 -0.045 A ATOM 26 C LIG 1 0.531 -4.192 -0.846 0.00 0.00 +0.004 A ATOM 27 C LIG 1 0.577 -5.492 -1.349 0.00 0.00 +0.000 A ATOM 28 C LIG 1 1.781 -6.022 -1.806 0.00 0.00 +0.000 A ATOM 29 C LIG 1 2.942 -5.250 -1.764 0.00 0.00 +0.000 A ATOM 30 C LIG 1 2.901 -3.950 -1.258 0.00 0.00 +0.004 A ENDBRANCH 24 25 ENDBRANCH 5 24 ENDBRANCH 1 2 BRANCH 1 33 ATOM 31 N LIG 1 -1.265 0.671 1.219 0.00 0.00 -0.302 N ATOM 32 H LIG 1 -0.585 0.380 0.521 0.00 0.00 +0.150 HD ATOM 33 C LIG 1 -0.864 1.423 2.294 0.00 0.00 +0.235 C ATOM 34 O LIG 1 -1.672 2.045 2.984 0.00 0.00 -0.274 OA BRANCH 31 35 ATOM 35 C LIG 1 -2.667 0.576 0.808 0.00 0.00 +0.163 C BRANCH 35 38 ATOM 36 N LIG 1 -4.146 -1.295 0.193 0.00 0.00 -0.314 N ATOM 37 H LIG 1 -4.885 -0.619 0.340 0.00 0.00 +0.149 HD ATOM 38 C LIG 1 -2.853 -0.814 0.169 0.00 0.00 +0.234 C ATOM 39 O LIG 1 -1.913 -1.445 -0.317 0.00 0.00 -0.274 OA BRANCH 36 40 ATOM 40 C LIG 1 -4.499 -2.540 -0.458 0.00 0.00 +0.104 C BRANCH 40 41 ATOM 41 C LIG 1 -5.733 -3.196 0.164 0.00 0.00 +0.022 C BRANCH 41 43 ATOM 42 C LIG 1 -8.153 -3.069 0.833 0.00 0.00 +0.007 C ATOM 43 C LIG 1 -7.045 -2.399 0.015 0.00 0.00 -0.016 C ATOM 44 C LIG 1 -7.486 -2.282 -1.444 0.00 0.00 +0.007 C ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 36 40 ENDBRANCH 35 38 BRANCH 35 45 ATOM 45 C LIG 1 -3.009 1.702 -0.176 0.00 0.00 +0.069 C BRANCH 45 46 ATOM 46 C LIG 1 -4.472 1.853 -0.456 0.00 0.00 -0.020 A ATOM 47 C LIG 1 -5.165 1.457 -1.645 0.00 0.00 +0.003 A ATOM 48 C LIG 1 -6.506 1.804 -1.480 0.00 0.00 +0.047 A ATOM 49 C LIG 1 -7.475 1.568 -2.462 0.00 0.00 +0.026 A ATOM 50 C LIG 1 -7.060 0.957 -3.649 0.00 0.00 +0.002 A ATOM 51 C LIG 1 -5.730 0.591 -3.841 0.00 0.00 +0.001 A ATOM 52 N LIG 1 -6.626 2.390 -0.242 0.00 0.00 -0.360 N ATOM 53 H LIG 1 -7.488 2.761 0.136 0.00 0.00 +0.165 HD ATOM 54 C LIG 1 -4.774 0.835 -2.848 0.00 0.00 +0.010 A ATOM 55 C LIG 1 -5.410 2.421 0.385 0.00 0.00 +0.087 A ENDBRANCH 45 46 ENDBRANCH 35 45 ENDBRANCH 31 35 ENDBRANCH 1 33 BRANCH 1 56 ATOM 56 C LIG 1 1.208 2.901 2.738 0.00 0.00 +0.032 C BRANCH 56 57 ATOM 57 C LIG 1 0.514 4.066 2.015 0.00 0.00 +0.004 C BRANCH 57 58 ATOM 58 C LIG 1 0.491 3.994 0.489 0.00 0.00 +0.015 C BRANCH 58 59 ATOM 59 C LIG 1 -0.199 5.193 -0.168 0.00 0.00 +0.077 C BRANCH 59 60 ATOM 60 N LIG 1 0.540 6.432 0.039 0.00 0.00 -0.330 NA ATOM 61 H LIG 1 0.484 6.707 1.019 0.00 0.00 +0.118 HD ATOM 62 H LIG 1 0.087 7.183 -0.483 0.00 0.00 +0.118 HD ENDBRANCH 59 60 ENDBRANCH 58 59 ENDBRANCH 57 58 ENDBRANCH 56 57 ENDBRANCH 1 56 TORSDOF 19