REMARK Name = BDB034062 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.929 -2.732 1.088 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.782 -1.699 2.225 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.838 -0.936 2.625 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -1.510 -0.240 3.286 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 0.291 -1.567 2.825 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -2.973 -0.504 1.802 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 C LIG 1 -2.560 0.741 0.969 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -3.521 1.205 0.091 0.00 0.00 -0.302 N ATOM 9 H LIG 1 -4.483 0.978 0.311 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 -1.452 1.268 1.072 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C LIG 1 -3.334 2.491 -0.573 0.00 0.00 +0.159 C BRANCH 11 12 ATOM 12 C LIG 1 -3.837 3.575 0.405 0.00 0.00 +0.231 C ATOM 13 O LIG 1 -4.671 3.366 1.285 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -3.350 4.835 0.197 0.00 0.00 -0.328 N ATOM 15 H LIG 1 -3.599 5.515 0.906 0.00 0.00 +0.145 HD ATOM 16 H LIG 1 -2.456 4.963 -0.260 0.00 0.00 +0.145 HD ENDBRANCH 11 12 BRANCH 11 17 ATOM 17 C LIG 1 -4.138 2.588 -1.880 0.00 0.00 +0.034 C BRANCH 17 18 ATOM 18 C LIG 1 -3.565 1.845 -3.106 0.00 0.00 -0.015 C ATOM 19 C LIG 1 -3.470 0.336 -2.908 0.00 0.00 +0.007 C ATOM 20 C LIG 1 -2.214 2.413 -3.546 0.00 0.00 +0.007 C ENDBRANCH 17 18 ENDBRANCH 11 17 ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 21 ATOM 21 C LIG 1 -4.207 -0.249 2.686 0.00 0.00 +0.032 C BRANCH 21 22 ATOM 22 C LIG 1 -4.007 0.837 3.750 0.00 0.00 +0.003 C BRANCH 22 23 ATOM 23 C LIG 1 -5.302 1.306 4.428 0.00 0.00 +0.015 C BRANCH 23 24 ATOM 24 C LIG 1 -5.993 0.261 5.304 0.00 0.00 +0.077 C BRANCH 24 25 ATOM 25 N LIG 1 -6.714 -0.733 4.517 0.00 0.00 -0.330 NA ATOM 26 H LIG 1 -7.493 -0.281 4.038 0.00 0.00 +0.118 HD ATOM 27 H LIG 1 -7.132 -1.417 5.148 0.00 0.00 +0.118 HD ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 6 21 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 28 ATOM 28 N LIG 1 0.290 -2.532 0.305 0.00 0.00 -0.302 N ATOM 29 H LIG 1 1.152 -2.558 0.840 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 0.263 -1.744 -0.826 0.00 0.00 +0.234 C ATOM 31 O LIG 1 -0.778 -1.455 -1.415 0.00 0.00 -0.274 OA BRANCH 30 32 ATOM 32 C LIG 1 1.624 -1.171 -1.244 0.00 0.00 +0.167 C BRANCH 32 33 ATOM 33 N LIG 1 1.681 -1.173 -2.705 0.00 0.00 -0.288 N ATOM 34 H LIG 1 0.883 -0.744 -3.156 0.00 0.00 +0.151 HD ATOM 35 C LIG 1 2.105 -2.305 -3.354 0.00 0.00 +0.300 C ATOM 36 N LIG 1 1.992 -2.153 -4.713 0.00 0.00 -0.302 N ATOM 37 H LIG 1 2.100 -1.197 -5.021 0.00 0.00 +0.150 HD ATOM 38 C LIG 1 2.494 -3.182 -5.588 0.00 0.00 +0.129 C ATOM 39 O LIG 1 2.528 -3.306 -2.794 0.00 0.00 -0.253 OA ENDBRANCH 32 33 BRANCH 32 40 ATOM 40 C LIG 1 1.707 0.243 -0.656 0.00 0.00 +0.094 C BRANCH 40 41 ATOM 41 C LIG 1 3.102 0.783 -0.695 0.00 0.00 +0.082 A ATOM 42 S LIG 1 4.168 0.502 0.623 0.00 0.00 -0.072 S ATOM 43 C LIG 1 5.398 1.395 -0.180 0.00 0.00 +0.039 A ATOM 44 C LIG 1 4.906 1.848 -1.404 0.00 0.00 +0.078 A ATOM 45 C LIG 1 5.758 2.604 -2.232 0.00 0.00 +0.029 A ATOM 46 C LIG 1 7.067 2.885 -1.821 0.00 0.00 +0.006 A ATOM 47 C LIG 1 7.553 2.429 -0.590 0.00 0.00 -0.044 A ATOM 48 C LIG 1 6.710 1.674 0.245 0.00 0.00 +0.021 A ATOM 49 N LIG 1 3.593 1.504 -1.681 0.00 0.00 -0.244 NA BRANCH 47 50 ATOM 50 C LIG 1 8.976 2.765 -0.173 0.00 0.00 +0.013 C ATOM 51 C LIG 1 9.810 1.503 0.072 0.00 0.00 +0.012 C ATOM 52 C LIG 1 8.995 3.675 1.057 0.00 0.00 +0.012 C ENDBRANCH 47 50 ENDBRANCH 40 41 ENDBRANCH 32 40 ENDBRANCH 30 32 ENDBRANCH 1 28 BRANCH 1 53 ATOM 53 C LIG 1 -1.017 -4.162 1.662 0.00 0.00 +0.015 C ATOM 54 C LIG 1 -2.293 -4.342 2.496 0.00 0.00 +0.010 C BRANCH 53 56 ATOM 55 C LIG 1 -1.995 -5.208 -0.500 0.00 0.00 +0.004 C ATOM 56 C LIG 1 -0.914 -5.255 0.573 0.00 0.00 +0.002 C ENDBRANCH 53 56 ENDBRANCH 1 53 TORSDOF 20