REMARK Name = BDB043594 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.568 0.689 2.632 0.00 0.00 +0.171 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -2.831 0.534 1.907 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -3.085 1.323 1.320 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -3.199 -0.713 1.452 0.00 0.00 +0.233 C ATOM 5 O LIG 1 -2.685 -1.761 1.847 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -4.310 -0.717 0.401 0.00 0.00 +0.167 C BRANCH 6 7 ATOM 7 N LIG 1 -5.303 -1.765 0.803 0.00 0.00 -0.168 NA ATOM 8 H LIG 1 -4.786 -2.594 1.119 0.00 0.00 +0.150 HD BRANCH 7 9 ATOM 9 S LIG 1 -6.315 -1.309 2.063 0.00 0.00 +0.098 S ATOM 10 O LIG 1 -6.708 0.065 1.873 0.00 0.00 -0.141 OA ATOM 11 O LIG 1 -5.697 -1.772 3.280 0.00 0.00 -0.141 OA BRANCH 9 12 ATOM 12 N LIG 1 -7.620 -2.297 1.711 0.00 0.00 -0.162 NA ATOM 13 C LIG 1 -7.456 -3.767 1.875 0.00 0.00 +0.138 C ATOM 14 C LIG 1 -7.540 -4.478 0.519 0.00 0.00 +0.177 C ATOM 15 O LIG 1 -8.784 -4.270 -0.166 0.00 0.00 -0.377 OA ATOM 16 C LIG 1 -9.420 -3.030 0.176 0.00 0.00 +0.177 C ATOM 17 C LIG 1 -8.424 -1.916 0.515 0.00 0.00 +0.138 C ENDBRANCH 9 12 ENDBRANCH 7 9 ENDBRANCH 6 7 BRANCH 6 18 ATOM 18 C LIG 1 -3.681 -1.074 -0.955 0.00 0.00 +0.065 C BRANCH 18 19 ATOM 19 C LIG 1 -4.601 -0.777 -2.117 0.00 0.00 -0.045 A ATOM 20 C LIG 1 -5.545 -1.721 -2.539 0.00 0.00 +0.004 A ATOM 21 C LIG 1 -6.414 -1.432 -3.592 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -6.347 -0.197 -4.233 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -5.411 0.750 -3.821 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -4.542 0.464 -2.767 0.00 0.00 +0.004 A ENDBRANCH 18 19 ENDBRANCH 6 18 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 25 ATOM 25 C LIG 1 -0.451 0.809 1.573 0.00 0.00 +0.235 C ATOM 26 N LIG 1 0.812 0.514 2.028 0.00 0.00 -0.308 N ATOM 27 H LIG 1 0.959 0.223 2.989 0.00 0.00 +0.149 HD ATOM 28 O LIG 1 -0.682 1.160 0.414 0.00 0.00 -0.274 OA BRANCH 26 29 ATOM 29 C LIG 1 1.984 0.460 1.151 0.00 0.00 +0.102 C BRANCH 29 30 ATOM 30 C LIG 1 3.112 1.303 1.813 0.00 0.00 +0.143 C BRANCH 30 31 ATOM 31 O LIG 1 3.417 0.816 3.126 0.00 0.00 -0.389 OA ATOM 32 H LIG 1 3.998 0.032 3.014 0.00 0.00 +0.210 HD ENDBRANCH 30 31 BRANCH 30 33 ATOM 33 C LIG 1 4.369 1.513 0.955 0.00 0.00 +0.129 C BRANCH 33 34 ATOM 34 C LIG 1 5.370 0.370 0.991 0.00 0.00 +0.218 C ATOM 35 N LIG 1 6.456 0.453 0.139 0.00 0.00 -0.297 N ATOM 36 C LIG 1 7.496 -0.580 0.201 0.00 0.00 +0.139 C ATOM 37 C LIG 1 8.889 0.030 -0.053 0.00 0.00 +0.137 C ATOM 38 O LIG 1 8.987 0.690 -1.328 0.00 0.00 -0.373 OA ATOM 39 C LIG 1 7.738 1.151 -1.859 0.00 0.00 +0.179 C ATOM 40 C LIG 1 6.736 1.566 -0.778 0.00 0.00 +0.136 C ATOM 41 O LIG 1 5.227 -0.569 1.778 0.00 0.00 -0.276 OA BRANCH 37 42 ATOM 42 C LIG 1 9.976 -1.050 0.029 0.00 0.00 +0.048 C BRANCH 42 43 ATOM 43 C LIG 1 11.404 -0.538 -0.180 0.00 0.00 +0.080 C BRANCH 43 44 ATOM 44 N LIG 1 11.849 0.381 0.862 0.00 0.00 -0.330 NA ATOM 45 H LIG 1 11.337 1.259 0.786 0.00 0.00 +0.118 HD ATOM 46 H LIG 1 11.652 -0.000 1.785 0.00 0.00 +0.118 HD ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 37 42 ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 29 30 BRANCH 29 47 ATOM 47 C LIG 1 2.358 -1.012 0.871 0.00 0.00 +0.028 C BRANCH 47 48 ATOM 48 C LIG 1 1.238 -1.878 0.235 0.00 0.00 -0.009 C ATOM 49 C LIG 1 0.859 -1.407 -1.186 0.00 0.00 +0.003 C ATOM 50 C LIG 1 1.164 -2.427 -2.283 0.00 0.00 +0.000 C ATOM 51 C LIG 1 2.554 -3.025 -2.108 0.00 0.00 +0.000 C ATOM 52 C LIG 1 2.725 -3.716 -0.755 0.00 0.00 +0.000 C ATOM 53 C LIG 1 1.632 -3.365 0.252 0.00 0.00 +0.003 C ENDBRANCH 47 48 ENDBRANCH 29 47 ENDBRANCH 26 29 ENDBRANCH 1 25 BRANCH 1 54 ATOM 54 C LIG 1 -1.569 1.906 3.567 0.00 0.00 +0.120 C BRANCH 54 56 ATOM 55 C LIG 1 -1.927 4.147 2.153 0.00 0.00 -0.083 C ATOM 56 C LIG 1 -1.774 3.169 2.834 0.00 0.00 -0.098 C BRANCH 55 57 ATOM 57 C LIG 1 -2.102 5.274 1.238 0.00 0.00 +0.192 C BRANCH 57 58 ATOM 58 N LIG 1 -1.805 4.854 -0.116 0.00 0.00 -0.316 N ATOM 59 H LIG 1 -1.540 3.880 -0.253 0.00 0.00 +0.149 HD BRANCH 58 60 ATOM 60 C LIG 1 -1.963 5.551 -1.273 0.00 0.00 +0.131 C ATOM 61 S LIG 1 -1.711 4.739 -2.710 0.00 0.00 -0.019 S BRANCH 60 63 ATOM 62 C LIG 1 -2.501 7.800 -2.233 0.00 0.00 +0.127 C ATOM 63 N LIG 1 -2.338 6.859 -1.141 0.00 0.00 -0.330 N ATOM 64 H LIG 1 -2.211 7.278 -0.233 0.00 0.00 +0.147 HD ENDBRANCH 60 63 ENDBRANCH 58 60 ENDBRANCH 57 58 ENDBRANCH 55 57 ENDBRANCH 54 56 ENDBRANCH 1 54 TORSDOF 24