REMARK Name = BDB043373 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.288 -2.340 -1.616 0.00 0.00 +0.242 C ATOM 2 N LIG 1 -0.057 -2.573 -1.433 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.466 -2.156 -0.598 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 1.880 -2.556 -2.667 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -0.951 -3.018 -2.491 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 -0.906 -4.553 -2.697 0.00 0.00 +0.028 C BRANCH 6 7 ATOM 7 C LIG 1 -1.498 -5.456 -1.594 0.00 0.00 -0.009 C ATOM 8 C LIG 1 -1.651 -6.895 -2.112 0.00 0.00 +0.003 C ATOM 9 C LIG 1 -2.378 -7.792 -1.105 0.00 0.00 +0.000 C ATOM 10 C LIG 1 -2.176 -7.371 0.349 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -0.819 -6.713 0.551 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -0.654 -5.453 -0.305 0.00 0.00 +0.003 C ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 13 ATOM 13 C LIG 1 -2.389 -2.467 -2.263 0.00 0.00 +0.136 C BRANCH 13 14 ATOM 14 O LIG 1 -2.672 -2.349 -0.858 0.00 0.00 -0.390 OA ATOM 15 H LIG 1 -2.540 -3.226 -0.461 0.00 0.00 +0.210 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C LIG 1 -2.545 -1.079 -2.917 0.00 0.00 +0.055 C BRANCH 16 17 ATOM 17 C LIG 1 -3.915 -0.395 -2.711 0.00 0.00 +0.081 C BRANCH 17 18 ATOM 18 N LIG 1 -4.016 0.031 -1.323 0.00 0.00 -0.278 N ATOM 19 H LIG 1 -3.765 -0.635 -0.599 0.00 0.00 +0.152 HD ATOM 20 C LIG 1 -4.335 1.290 -0.926 0.00 0.00 +0.401 C ATOM 21 O LIG 1 -4.621 2.214 -1.672 0.00 0.00 -0.226 OA BRANCH 20 22 ATOM 22 O LIG 1 -4.261 1.359 0.424 0.00 0.00 -0.449 OA BRANCH 22 23 ATOM 23 C LIG 1 -4.529 2.651 0.999 0.00 0.00 +0.249 C BRANCH 23 24 ATOM 24 C LIG 1 -3.313 3.576 0.849 0.00 0.00 +0.125 C BRANCH 24 25 ATOM 25 N LIG 1 -3.463 4.871 1.526 0.00 0.00 -0.299 NA ATOM 26 C LIG 1 -2.355 5.772 1.200 0.00 0.00 +0.084 C ATOM 27 C LIG 1 -2.461 6.855 2.260 0.00 0.00 +0.017 C ATOM 28 C LIG 1 -3.161 6.189 3.438 0.00 0.00 +0.017 C ATOM 29 C LIG 1 -3.439 4.762 2.987 0.00 0.00 +0.084 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 17 18 BRANCH 17 30 ATOM 30 C LIG 1 -5.146 -1.248 -3.123 0.00 0.00 +0.003 C ATOM 31 C LIG 1 -6.458 -0.462 -2.969 0.00 0.00 +0.009 C ATOM 32 C LIG 1 -5.048 -1.750 -4.568 0.00 0.00 +0.009 C ENDBRANCH 17 30 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 5 13 ENDBRANCH 2 5 BRANCH 1 33 ATOM 33 C LIG 1 1.995 -1.813 -0.354 0.00 0.00 +0.205 C BRANCH 33 34 ATOM 34 O LIG 1 1.077 -0.921 0.307 0.00 0.00 -0.355 OA BRANCH 34 35 ATOM 35 C LIG 1 1.528 0.442 0.352 0.00 0.00 +0.209 C BRANCH 35 36 ATOM 36 C LIG 1 2.651 0.703 1.395 0.00 0.00 +0.245 C ATOM 37 N LIG 1 3.334 1.917 1.372 0.00 0.00 -0.299 N ATOM 38 C LIG 1 4.263 2.166 2.474 0.00 0.00 +0.110 C ATOM 39 C LIG 1 4.895 3.547 2.414 0.00 0.00 +0.050 C ATOM 40 C LIG 1 5.554 3.769 1.055 0.00 0.00 +0.124 C ATOM 41 C LIG 1 4.617 3.416 -0.112 0.00 0.00 +0.050 C ATOM 42 C LIG 1 3.233 2.957 0.348 0.00 0.00 +0.110 C ATOM 43 O LIG 1 2.950 -0.159 2.228 0.00 0.00 -0.273 OA BRANCH 40 44 ATOM 44 O LIG 1 5.943 5.142 0.988 0.00 0.00 -0.351 OA BRANCH 44 45 ATOM 45 C LIG 1 7.039 5.370 0.108 0.00 0.00 +0.322 C BRANCH 45 46 ATOM 46 O LIG 1 7.251 6.770 -0.016 0.00 0.00 -0.357 OA ATOM 47 C LIG 1 8.412 7.061 -0.778 0.00 0.00 +0.196 C ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 40 44 ENDBRANCH 35 36 BRANCH 35 48 ATOM 48 C LIG 1 0.297 1.334 0.617 0.00 0.00 +0.076 C BRANCH 48 49 ATOM 49 C LIG 1 -0.360 1.137 1.965 0.00 0.00 -0.044 A ATOM 50 C LIG 1 -1.336 0.147 2.139 0.00 0.00 +0.004 A ATOM 51 C LIG 1 -1.941 -0.041 3.381 0.00 0.00 +0.000 A ATOM 52 C LIG 1 -1.573 0.754 4.464 0.00 0.00 +0.000 A ATOM 53 C LIG 1 -0.605 1.741 4.303 0.00 0.00 +0.000 A ATOM 54 C LIG 1 -0.002 1.935 3.060 0.00 0.00 +0.004 A ENDBRANCH 48 49 ENDBRANCH 35 48 ENDBRANCH 34 35 ENDBRANCH 33 34 BRANCH 33 55 ATOM 55 C LIG 1 2.316 -2.968 0.603 0.00 0.00 +0.041 C BRANCH 55 56 ATOM 56 C LIG 1 3.283 -4.021 0.048 0.00 0.00 +0.003 C BRANCH 56 58 ATOM 57 C LIG 1 5.428 -2.733 0.570 0.00 0.00 +0.004 C ATOM 58 C LIG 1 4.623 -3.492 -0.473 0.00 0.00 -0.003 C ENDBRANCH 56 58 ENDBRANCH 55 56 ENDBRANCH 33 55 ENDBRANCH 1 33 TORSDOF 25