REMARK Name = BDB019474 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.392 2.514 -0.774 0.00 0.00 -0.222 N ATOM 2 C LIG 1 -0.860 1.345 -0.272 0.00 0.00 +0.073 A ATOM 3 C LIG 1 -1.931 0.438 -0.160 0.00 0.00 +0.017 A ATOM 4 C LIG 1 -1.643 -0.838 0.383 0.00 0.00 +0.047 A ATOM 5 C LIG 1 -0.325 -1.190 0.727 0.00 0.00 +0.022 A ATOM 6 C LIG 1 0.736 -0.292 0.582 0.00 0.00 -0.015 A ATOM 7 C LIG 1 -3.096 1.086 -0.711 0.00 0.00 -0.023 A ATOM 8 C LIG 1 -4.461 0.525 -0.900 0.00 0.00 +0.046 C ATOM 9 C LIG 1 0.458 0.993 0.088 0.00 0.00 +0.036 A ATOM 10 C LIG 1 -2.716 2.362 -1.078 0.00 0.00 +0.116 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 2.113 -0.679 0.939 0.00 0.00 -0.018 A ATOM 12 C LIG 1 2.670 -1.882 0.478 0.00 0.00 +0.012 A ATOM 13 C LIG 1 3.981 -2.242 0.808 0.00 0.00 +0.046 A ATOM 14 C LIG 1 4.770 -1.411 1.603 0.00 0.00 +0.121 A ATOM 15 C LIG 1 4.232 -0.217 2.074 0.00 0.00 +0.046 A ATOM 16 C LIG 1 2.918 0.144 1.744 0.00 0.00 +0.012 A BRANCH 14 17 ATOM 17 O LIG 1 6.032 -1.879 1.840 0.00 0.00 -0.491 OA BRANCH 17 18 ATOM 18 C LIG 1 6.908 -1.039 2.597 0.00 0.00 +0.244 C BRANCH 18 19 ATOM 19 C LIG 1 8.289 -1.715 2.710 0.00 0.00 +0.124 C BRANCH 19 20 ATOM 20 N LIG 1 9.207 -1.450 1.580 0.00 0.00 -0.305 NA ATOM 21 C LIG 1 10.512 -2.062 1.847 0.00 0.00 +0.104 C ATOM 22 C LIG 1 8.675 -1.952 0.311 0.00 0.00 +0.104 C ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 11 BRANCH 4 23 ATOM 23 C LIG 1 -2.678 -1.861 0.623 0.00 0.00 +0.245 C ATOM 24 N LIG 1 -3.687 -1.488 1.476 0.00 0.00 -0.307 N ATOM 25 H LIG 1 -3.705 -0.552 1.865 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 -2.551 -2.977 0.135 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 -4.703 -2.414 1.931 0.00 0.00 +0.145 C BRANCH 27 28 ATOM 28 C LIG 1 -5.980 -2.163 1.186 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -6.799 -1.024 1.718 0.00 0.00 +0.254 A ATOM 30 O LIG 1 -6.417 -0.321 2.651 0.00 0.00 -0.268 OA ATOM 31 N LIG 1 -7.997 -0.784 1.094 0.00 0.00 -0.326 N ATOM 32 H LIG 1 -8.532 -0.008 1.468 0.00 0.00 +0.169 HD ATOM 33 C LIG 1 -8.468 -1.490 0.017 0.00 0.00 +0.016 A ATOM 34 C LIG 1 -9.784 -1.065 -0.559 0.00 0.00 +0.063 C ATOM 35 C LIG 1 -7.731 -2.499 -0.472 0.00 0.00 +0.024 A ATOM 36 C LIG 1 -6.458 -2.865 0.133 0.00 0.00 -0.039 A ATOM 37 C LIG 1 -5.774 -4.035 -0.520 0.00 0.00 +0.044 C ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 4 23 BRANCH 1 38 ATOM 38 S LIG 1 -0.486 3.900 -1.196 0.00 0.00 +0.061 S ATOM 39 O LIG 1 -1.475 4.923 -1.492 0.00 0.00 -0.152 OA ATOM 40 O LIG 1 0.454 4.062 -0.102 0.00 0.00 -0.152 OA BRANCH 38 41 ATOM 41 C LIG 1 0.456 3.605 -2.720 0.00 0.00 +0.112 C ATOM 42 C LIG 1 0.203 2.317 -3.469 0.00 0.00 +0.034 C ATOM 43 C LIG 1 -0.386 3.603 -3.979 0.00 0.00 +0.034 C BRANCH 41 44 ATOM 44 C LIG 1 1.812 4.239 -2.699 0.00 0.00 +0.058 C BRANCH 44 46 ATOM 45 C LIG 1 2.231 6.553 -1.815 0.00 0.00 +0.004 C ATOM 46 C LIG 1 1.817 5.741 -2.797 0.00 0.00 -0.032 C ENDBRANCH 44 46 ENDBRANCH 41 44 ENDBRANCH 38 41 ENDBRANCH 1 38 TORSDOF 12