REMARK Name = BDB044691 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.491 -0.358 -0.312 0.00 0.00 +0.102 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -0.336 -0.423 -2.017 0.00 0.00 +0.242 C ATOM 3 N LIG 1 0.161 -0.003 -0.804 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -0.504 0.411 -0.156 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 0.334 -1.043 -2.840 0.00 0.00 -0.273 OA BRANCH 2 6 ATOM 6 C LIG 1 -1.840 -0.117 -2.212 0.00 0.00 +0.205 C BRANCH 6 7 ATOM 7 O LIG 1 -2.297 0.902 -1.311 0.00 0.00 -0.355 OA BRANCH 7 8 ATOM 8 C LIG 1 -3.409 0.503 -0.498 0.00 0.00 +0.209 C BRANCH 8 9 ATOM 9 C LIG 1 -4.724 0.304 -1.294 0.00 0.00 +0.245 C ATOM 10 N LIG 1 -5.633 -0.654 -0.852 0.00 0.00 -0.299 N ATOM 11 C LIG 1 -6.809 -0.904 -1.686 0.00 0.00 +0.110 C ATOM 12 C LIG 1 -7.395 -2.285 -1.442 0.00 0.00 +0.050 C ATOM 13 C LIG 1 -7.814 -2.461 0.019 0.00 0.00 +0.124 C ATOM 14 C LIG 1 -6.869 -1.742 0.993 0.00 0.00 +0.050 C ATOM 15 C LIG 1 -5.506 -1.451 0.370 0.00 0.00 +0.110 C ATOM 16 O LIG 1 -4.967 0.997 -2.286 0.00 0.00 -0.273 OA BRANCH 13 17 ATOM 17 O LIG 1 -7.822 -3.866 0.289 0.00 0.00 -0.351 OA BRANCH 17 18 ATOM 18 C LIG 1 -8.783 -4.244 1.268 0.00 0.00 +0.322 C BRANCH 18 19 ATOM 19 O LIG 1 -8.574 -5.604 1.621 0.00 0.00 -0.357 OA ATOM 20 C LIG 1 -9.544 -6.059 2.552 0.00 0.00 +0.196 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 8 9 BRANCH 8 21 ATOM 21 C LIG 1 -3.696 1.632 0.508 0.00 0.00 +0.076 C BRANCH 21 22 ATOM 22 C LIG 1 -2.661 1.762 1.603 0.00 0.00 -0.044 A ATOM 23 C LIG 1 -1.554 2.604 1.431 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -0.631 2.780 2.462 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -0.802 2.111 3.672 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -1.887 1.253 3.847 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -2.812 1.076 2.816 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 8 21 ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 28 ATOM 28 C LIG 1 -2.128 0.273 -3.671 0.00 0.00 +0.041 C BRANCH 28 29 ATOM 29 C LIG 1 -1.660 1.688 -4.026 0.00 0.00 +0.003 C BRANCH 29 31 ATOM 30 C LIG 1 -3.393 2.175 -5.833 0.00 0.00 +0.004 C ATOM 31 C LIG 1 -1.916 2.058 -5.489 0.00 0.00 -0.003 C ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 6 28 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 32 ATOM 32 C LIG 1 1.543 -0.225 1.240 0.00 0.00 +0.135 C BRANCH 32 33 ATOM 33 O LIG 1 0.369 -0.874 1.770 0.00 0.00 -0.390 OA ATOM 34 H LIG 1 0.006 -0.291 2.462 0.00 0.00 +0.210 HD ENDBRANCH 32 33 BRANCH 32 35 ATOM 35 C LIG 1 2.751 -0.922 1.895 0.00 0.00 +0.046 C BRANCH 35 36 ATOM 36 C LIG 1 3.986 -0.016 2.104 0.00 0.00 +0.080 C BRANCH 36 37 ATOM 37 C LIG 1 5.240 -0.763 1.649 0.00 0.00 +0.216 C ATOM 38 N LIG 1 5.519 -1.925 2.326 0.00 0.00 -0.313 N ATOM 39 H LIG 1 4.976 -2.138 3.154 0.00 0.00 +0.149 HD ATOM 40 O LIG 1 5.931 -0.345 0.725 0.00 0.00 -0.276 OA BRANCH 38 41 ATOM 41 C LIG 1 6.725 -2.711 2.092 0.00 0.00 +0.125 C BRANCH 41 42 ATOM 42 C LIG 1 6.822 -3.321 0.679 0.00 0.00 +0.134 C BRANCH 42 43 ATOM 43 N LIG 1 7.422 -2.388 -0.278 0.00 0.00 -0.354 N ATOM 44 H LIG 1 6.967 -1.466 -0.175 0.00 0.00 +0.163 HD BRANCH 43 45 ATOM 45 C LIG 1 8.774 -2.216 -0.368 0.00 0.00 +0.206 C ATOM 46 N LIG 1 9.281 -1.032 -0.280 0.00 0.00 -0.138 NA BRANCH 45 47 ATOM 47 N LIG 1 9.414 -3.401 -0.579 0.00 0.00 -0.369 N ATOM 48 H LIG 1 10.365 -3.324 -0.923 0.00 0.00 +0.159 HD ATOM 49 H LIG 1 8.867 -4.017 -1.172 0.00 0.00 +0.159 HD ENDBRANCH 45 47 BRANCH 46 50 ATOM 50 C LIG 1 10.604 -0.898 -0.386 0.00 0.00 +0.208 C ATOM 51 N LIG 1 11.756 -0.819 -0.495 0.00 0.00 -0.169 NA ENDBRANCH 46 50 ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 38 41 ENDBRANCH 36 37 BRANCH 36 52 ATOM 52 C LIG 1 4.137 0.510 3.559 0.00 0.00 -0.005 C ATOM 53 C LIG 1 2.904 1.299 4.017 0.00 0.00 +0.008 C ATOM 54 C LIG 1 5.373 1.411 3.700 0.00 0.00 +0.008 C ENDBRANCH 36 52 ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 1 32 BRANCH 1 55 ATOM 55 C LIG 1 2.614 0.395 -1.060 0.00 0.00 +0.028 C BRANCH 55 56 ATOM 56 C LIG 1 2.678 1.928 -0.867 0.00 0.00 -0.009 C ATOM 57 C LIG 1 1.520 2.665 -1.566 0.00 0.00 +0.003 C ATOM 58 C LIG 1 1.827 4.125 -1.914 0.00 0.00 +0.000 C ATOM 59 C LIG 1 2.871 4.725 -0.985 0.00 0.00 +0.000 C ATOM 60 C LIG 1 4.193 3.962 -1.061 0.00 0.00 +0.000 C ATOM 61 C LIG 1 4.023 2.472 -1.373 0.00 0.00 +0.003 C ENDBRANCH 55 56 ENDBRANCH 1 55 TORSDOF 27