REMARK Name = BDB043633 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.048 -2.220 2.917 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.092 -1.515 2.059 0.00 0.00 -0.310 N ATOM 3 H LIG 1 -0.296 -2.008 1.266 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.522 -0.343 2.449 0.00 0.00 +0.215 C ATOM 5 O LIG 1 -0.230 0.267 3.470 0.00 0.00 -0.276 OA BRANCH 4 6 ATOM 6 C LIG 1 -1.580 0.123 1.474 0.00 0.00 +0.114 C BRANCH 6 7 ATOM 7 C LIG 1 -2.205 1.432 1.938 0.00 0.00 +0.113 C BRANCH 7 8 ATOM 8 N LIG 1 -3.222 1.917 1.023 0.00 0.00 -0.313 N ATOM 9 H LIG 1 -2.940 2.544 0.280 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -4.491 1.375 1.000 0.00 0.00 +0.234 C ATOM 11 O LIG 1 -4.845 0.468 1.753 0.00 0.00 -0.274 OA BRANCH 10 12 ATOM 12 C LIG 1 -5.463 2.060 0.021 0.00 0.00 +0.165 C BRANCH 12 13 ATOM 13 N LIG 1 -6.543 1.116 -0.259 0.00 0.00 -0.288 N ATOM 14 H LIG 1 -6.891 0.658 0.573 0.00 0.00 +0.151 HD ATOM 15 C LIG 1 -6.458 0.278 -1.341 0.00 0.00 +0.303 C ATOM 16 N LIG 1 -7.515 -0.609 -1.465 0.00 0.00 -0.286 N ATOM 17 C LIG 1 -7.496 -1.596 -2.536 0.00 0.00 +0.111 C ATOM 18 C LIG 1 -8.776 -1.554 -3.374 0.00 0.00 +0.037 C ATOM 19 C LIG 1 -10.033 -1.255 -2.540 0.00 0.00 +0.054 C ATOM 20 C LIG 1 -9.803 -1.534 -1.056 0.00 0.00 +0.037 C ATOM 21 C LIG 1 -8.653 -0.663 -0.546 0.00 0.00 +0.111 C ATOM 22 O LIG 1 -5.530 0.344 -2.143 0.00 0.00 -0.253 OA BRANCH 19 23 ATOM 23 N LIG 1 -11.173 -2.023 -3.043 0.00 0.00 -0.327 NA ATOM 24 H LIG 1 -12.016 -1.766 -2.532 0.00 0.00 +0.118 HD ATOM 25 H LIG 1 -11.348 -1.773 -4.017 0.00 0.00 +0.118 HD ENDBRANCH 19 23 ENDBRANCH 12 13 BRANCH 12 26 ATOM 26 C LIG 1 -5.987 3.343 0.685 0.00 0.00 +0.067 C BRANCH 26 27 ATOM 27 C LIG 1 -6.975 4.163 -0.119 0.00 0.00 -0.045 A ATOM 28 C LIG 1 -8.013 4.830 0.552 0.00 0.00 +0.004 A ATOM 29 C LIG 1 -8.922 5.625 -0.148 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -8.802 5.772 -1.527 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -7.769 5.128 -2.205 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -6.858 4.333 -1.506 0.00 0.00 +0.004 A ENDBRANCH 26 27 ENDBRANCH 12 26 ENDBRANCH 10 12 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 33 ATOM 33 C LIG 1 2.380 -1.427 3.069 0.00 0.00 +0.143 C BRANCH 33 34 ATOM 34 O LIG 1 3.200 -2.084 4.049 0.00 0.00 -0.389 OA ATOM 35 H LIG 1 3.870 -1.421 4.318 0.00 0.00 +0.210 HD ENDBRANCH 33 34 BRANCH 33 36 ATOM 36 C LIG 1 3.166 -1.313 1.760 0.00 0.00 +0.129 C BRANCH 36 39 ATOM 37 N LIG 1 5.008 -0.136 0.733 0.00 0.00 -0.304 N ATOM 38 H LIG 1 4.597 -0.437 -0.146 0.00 0.00 +0.149 HD ATOM 39 C LIG 1 4.326 -0.351 1.906 0.00 0.00 +0.216 C ATOM 40 O LIG 1 4.652 0.160 2.973 0.00 0.00 -0.276 OA BRANCH 37 41 ATOM 41 C LIG 1 6.119 0.800 0.636 0.00 0.00 +0.162 C BRANCH 41 42 ATOM 42 C LIG 1 5.987 1.555 -0.705 0.00 0.00 +0.234 C ATOM 43 N LIG 1 6.751 2.696 -0.798 0.00 0.00 -0.310 N ATOM 44 H LIG 1 7.296 2.990 0.003 0.00 0.00 +0.149 HD ATOM 45 O LIG 1 5.278 1.143 -1.624 0.00 0.00 -0.274 OA BRANCH 43 46 ATOM 46 C LIG 1 6.829 3.486 -2.009 0.00 0.00 +0.144 C BRANCH 46 47 ATOM 47 C LIG 1 8.246 3.606 -2.467 0.00 0.00 +0.027 A ATOM 48 C LIG 1 9.054 4.712 -2.265 0.00 0.00 +0.124 A ATOM 49 N LIG 1 10.330 4.747 -2.672 0.00 0.00 -0.218 NA ATOM 50 C LIG 1 10.826 3.659 -3.286 0.00 0.00 +0.128 A ATOM 51 C LIG 1 12.262 3.700 -3.705 0.00 0.00 +0.088 C ATOM 52 N LIG 1 10.132 2.536 -3.521 0.00 0.00 -0.240 NA ATOM 53 C LIG 1 8.854 2.539 -3.105 0.00 0.00 +0.121 A BRANCH 48 54 ATOM 54 N LIG 1 8.584 5.880 -1.662 0.00 0.00 -0.343 N ATOM 55 H LIG 1 7.883 6.326 -2.245 0.00 0.00 +0.144 HD ATOM 56 H LIG 1 8.198 5.704 -0.742 0.00 0.00 +0.144 HD ENDBRANCH 48 54 ENDBRANCH 46 47 ENDBRANCH 43 46 ENDBRANCH 41 42 BRANCH 41 57 ATOM 57 C LIG 1 7.519 0.149 0.787 0.00 0.00 +0.015 C ATOM 58 C LIG 1 7.718 -0.471 2.174 0.00 0.00 +0.010 C BRANCH 57 60 ATOM 59 C LIG 1 7.162 -2.142 -0.422 0.00 0.00 +0.004 C ATOM 60 C LIG 1 7.926 -0.828 -0.340 0.00 0.00 +0.002 C ENDBRANCH 57 60 ENDBRANCH 41 57 ENDBRANCH 37 41 ENDBRANCH 36 39 ENDBRANCH 33 36 ENDBRANCH 1 33 BRANCH 1 61 ATOM 61 C LIG 1 1.282 -3.667 2.412 0.00 0.00 +0.028 C BRANCH 61 62 ATOM 62 C LIG 1 0.234 -4.698 2.903 0.00 0.00 -0.009 C ATOM 63 C LIG 1 -1.189 -4.470 2.379 0.00 0.00 +0.003 C ATOM 64 C LIG 1 -1.332 -4.707 0.875 0.00 0.00 +0.000 C ATOM 65 C LIG 1 -0.423 -5.812 0.340 0.00 0.00 +0.000 C ATOM 66 C LIG 1 -0.040 -6.808 1.423 0.00 0.00 +0.000 C ATOM 67 C LIG 1 0.696 -6.141 2.588 0.00 0.00 +0.003 C ENDBRANCH 61 62 ENDBRANCH 1 61 TORSDOF 22